MiMeDB: Showing metabocard for Cotteslosin B (MMDBc0009716)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:08:21 UTC

Update Date

2025-10-07 16:05:39 UTC

Metabolite ID

MMDBc0009716

Metabolite Identification

Common Name

Cotteslosin B

Description

Cotteslosin B is a flavonoid metabolite. There is limited literature available on this compound, indicating that more research is needed to fully understand its properties and potential biological activities.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104082D          

 53 56  0  0  1  0            999 V2000
    7.5776   -0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925   -1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -2.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -4.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211   -5.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -5.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107   -6.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -6.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958   -6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -3.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756   -4.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510   -1.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2033   -5.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607   -5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -5.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309   -7.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -4.1396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6629   -2.0039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5256   -4.1955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4978   -0.7398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2670   -2.0943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1001   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -4.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -3.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245   -2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -3.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -1.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   -1.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -3.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -2.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -5.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -7.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -5.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714   -0.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659   -3.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350   -1.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -4.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905   -3.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -0.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096   -1.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17  7  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  6  0  0  0
 21  6  1  0  0  0  0
 22  9  2  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  2  0  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 25 16  1  0  0  0  0
 26 18  1  1  0  0  0
 27  8  1  0  0  0  0
 28 19  1  1  0  0  0
 29 20  1  1  0  0  0
 30 21  1  1  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 35 30  1  0  0  0  0
 36 26  1  0  0  0  0
 36 32  2  0  0  0  0
 37 29  1  0  0  0  0
 37 31  2  0  0  0  0
 38 30  1  0  0  0  0
 38 33  2  0  0  0  0
 39  5  1  0  0  0  0
 39 28  1  0  0  0  0
 39 35  1  0  0  0  0
 40 17  1  0  0  0  0
 40 27  1  0  0  0  0
 40 34  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 31 43  1  4  0  0  0
 32 44  1  4  0  0  0
 33 45  1  4  0  0  0
 46 34  2  0  0  0  0
 47 35  2  0  0  0  0
 21 48  1  1  0  0  0
 26 49  1  6  0  0  0
 27 50  1  6  0  0  0
 28 51  1  6  0  0  0
 29 52  1  6  0  0  0
 30 53  1  6  0  0  0
M  END


  Mrv1652305152104082D          

 53 56  0  0  1  0            999 V2000
    7.5776   -0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925   -1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -2.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -4.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211   -5.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -5.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107   -6.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -6.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958   -6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -3.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756   -4.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510   -1.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2033   -5.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607   -5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -5.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309   -7.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -4.1396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6629   -2.0039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5256   -4.1955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4978   -0.7398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2670   -2.0943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1001   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -4.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -3.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245   -2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -3.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -1.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   -1.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -3.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -2.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -5.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -7.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -5.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714   -0.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659   -3.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350   -1.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -4.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905   -3.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -0.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096   -1.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17  7  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  6  0  0  0
 21  6  1  0  0  0  0
 22  9  2  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  2  0  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 25 16  1  0  0  0  0
 26 18  1  1  0  0  0
 27  8  1  0  0  0  0
 28 19  1  1  0  0  0
 29 20  1  1  0  0  0
 30 21  1  1  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 35 30  1  0  0  0  0
 36 26  1  0  0  0  0
 36 32  2  0  0  0  0
 37 29  1  0  0  0  0
 37 31  2  0  0  0  0
 38 30  1  0  0  0  0
 38 33  2  0  0  0  0
 39  5  1  0  0  0  0
 39 28  1  0  0  0  0
 39 35  1  0  0  0  0
 40 17  1  0  0  0  0
 40 27  1  0  0  0  0
 40 34  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 31 43  1  4  0  0  0
 32 44  1  4  0  0  0
 33 45  1  4  0  0  0
 46 34  2  0  0  0  0
 47 35  2  0  0  0  0
 21 48  1  1  0  0  0
 26 49  1  6  0  0  0
 27 50  1  6  0  0  0
 28 51  1  6  0  0  0
 29 52  1  6  0  0  0
 30 53  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009716

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(CC)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CC2=CC=C(O)C=C2)N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N(C)C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H47N5O7/c1-6-21(4)30-35(47)39(5)28(19-23-11-15-25(42)16-12-23)32(44)36-26(18-22-9-13-24(41)14-10-22)34(46)40-17-7-8-27(40)31(43)37-29(20(2)3)33(45)38-30/h9-16,20-21,26-30,41-42H,6-8,17-19H2,1-5H3,(H,36,44)(H,37,43)(H,38,45)/t21-,26-,27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
BACHLISBEFYBLZ-RSGBUPOYSA-N

> <FORMULA>
C35H47N5O7

> <MOLECULAR_WEIGHT>
649.789

> <EXACT_MASS>
649.347548873

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.1296515074571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,17aS)-6-[(2S)-butan-2-yl]-1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-8-methyl-3-(propan-2-yl)-3H,6H,7H,8H,9H,12H,13H,15H,16H,17H,17aH-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-7,13-dione

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.62133833679635

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.091289983278569

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2816023251172144

> <JCHEM_PKA_STRONGEST_BASIC>
5.442578842307645

> <JCHEM_POLAR_SURFACE_AREA>
178.85

> <JCHEM_REFRACTIVITY>
176.42990000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,17aS)-6-[(2S)-butan-2-yl]-1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-3-isopropyl-8-methyl-3H,6H,9H,12H,15H,16H,17H,17aH-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-7,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      14.145  -0.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.477   0.472   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.041   1.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.359  -3.724   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.223  -5.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.868  -1.512   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.240  -5.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.454  -4.008   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.123  -8.262   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.586 -10.889   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.885 -10.882   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.527 -11.253   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.606  -8.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.069 -11.156   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.671 -12.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.312 -12.778   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.624  -6.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.630  -9.174   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.528  -8.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.972   0.099   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.975  -3.048   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.113  -9.442   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.313 -10.305   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.080  -9.976   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.884 -13.355   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.156  -7.727   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.971  -3.741   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.314  -7.832   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.396  -1.381   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.698  -3.909   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.787  -2.435   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.886  -8.408   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.890  -1.754   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.167  -6.547   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.806  -5.446   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.673  -7.460   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       7.326  -2.489   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      10.314  -3.234   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      10.529  -6.307   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       5.694  -5.100   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      -0.437 -10.243   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.670 -14.880   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.064  -1.075   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.672  -9.933   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.960  -0.646   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.650  -6.815   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.190  -6.121   0.000  0.00  0.00           O+0
HETATM   48  H   UNK     0      14.252  -2.187   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.640  -7.995   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.110  -2.464   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      11.742  -7.255   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.902  -1.008   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.591  -2.373   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   39                                                            
CONECT    6    1   21                                                       
CONECT    7    8   17                                                       
CONECT    8    7   27                                                       
CONECT    9   13   22                                                       
CONECT   10   14   22                                                       
CONECT   11   15   23                                                       
CONECT   12   16   23                                                       
CONECT   13    9   24                                                       
CONECT   14   10   24                                                       
CONECT   15   11   25                                                       
CONECT   16   12   25                                                       
CONECT   17    7   40                                                       
CONECT   18   22   26                                                       
CONECT   19   23   28                                                       
CONECT   20    2    3   29                                                  
CONECT   21    4    6   30   48                                             
CONECT   22    9   10   18                                                  
CONECT   23   11   12   19                                                  
CONECT   24   13   14   41                                                  
CONECT   25   15   16   42                                                  
CONECT   26   18   34   36   49                                             
CONECT   27    8   31   40   50                                             
CONECT   28   19   32   39   51                                             
CONECT   29   20   33   37   52                                             
CONECT   30   21   35   38   53                                             
CONECT   31   27   37   43                                                  
CONECT   32   28   36   44                                                  
CONECT   33   29   38   45                                                  
CONECT   34   26   40   46                                                  
CONECT   35   30   39   47                                                  
CONECT   36   26   32                                                       
CONECT   37   29   31                                                       
CONECT   38   30   33                                                       
CONECT   39    5   28   35                                                  
CONECT   40   17   27   34                                                  
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   31                                                            
CONECT   44   32                                                            
CONECT   45   33                                                            
CONECT   46   34                                                            
CONECT   47   35                                                            
CONECT   48   21                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

Synonyms

Not Available

Molecular Formula

C₃₅H₄₇N₅O₇

Average Mass

649.789

Monoisotopic Mass

649.347548873

IUPAC Name

(3S,6S,9S,12S,17aS)-6-[(2S)-butan-2-yl]-1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-8-methyl-3-(propan-2-yl)-3H,6H,7H,8H,9H,12H,13H,15H,16H,17H,17aH-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-7,13-dione

Traditional Name

(3S,6S,9S,12S,17aS)-6-[(2S)-butan-2-yl]-1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-3-isopropyl-8-methyl-3H,6H,9H,12H,15H,16H,17H,17aH-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-7,13-dione

CAS Registry Number

Not Available

SMILES

[H][C@](C)(CC)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CC2=CC=C(O)C=C2)N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N(C)C1=O)C(C)C

InChI Identifier

InChI=1S/C35H47N5O7/c1-6-21(4)30-35(47)39(5)28(19-23-11-15-25(42)16-12-23)32(44)36-26(18-22-9-13-24(41)14-10-22)34(46)40-17-7-8-27(40)31(43)37-29(20(2)3)33(45)38-30/h9-16,20-21,26-30,41-42H,6-8,17-19H2,1-5H3,(H,36,44)(H,37,43)(H,38,45)/t21-,26-,27-,28-,29-,30-/m0/s1

InChI Key

BACHLISBEFYBLZ-RSGBUPOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	3.11	ALOGPS
logP	3.62	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	0.28	ChemAxon
pKa (Strongest Basic)	5.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	176.43 m³·mol⁻¹	ChemAxon
Polarizability	69.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human sputum; Human feces; Human	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24621543

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44188799

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

BACHLISBEFYBLZ-RSGBUPOYSA-N

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Cotteslosin B (MMDBc0009716)

MOL for #<Metabolite:0x00007f2ac0c743d0>

3D MOL for #<Metabolite:0x00007f2ac0c743d0>

3D SDF for #<Metabolite:0x00007f2ac0c743d0>

3D-SDF for #<Metabolite:0x00007f2ac0c743d0>

PDB for #<Metabolite:0x00007f2ac0c743d0>

3D PDB for #<Metabolite:0x00007f2ac0c743d0>

SMILES for #<Metabolite:0x00007f2ac0c743d0>

INCHI for #<Metabolite:0x00007f2ac0c743d0>

Structure for #<Metabolite:0x00007f2ac0c743d0>

3D Structure for #<Metabolite:0x00007f2ac0c743d0>