MiMeDB: Showing metabocard for Arisugacin A (MMDBc0003862)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:07:28 UTC

Update Date

2025-10-07 16:04:47 UTC

Metabolite ID

MMDBc0003862

Metabolite Identification

Common Name

Arisugacin A

Description

Arisugacin A is a member of the chemical class of acetylcholinesterase inhibitors, specifically a non-nitrogen containing compound. This metabolite has garnered attention for its significant stability in molecular dynamics simulations, outperforming other compounds such as antimycin A1 and peniciadametizine A (PMID:40539084 ). Arisugacin A, along with strobilurin and dehydrocitreaglycon A, has been identified as a promising inhibitor of DSR, suggesting potential applications in controlling sulfate-reducing bacteria (PMID:40539084 ). A computational docking study has highlighted its unique conformational preferences, particularly regarding the E-ring, which contributes to its superior inhibitory activity against human acetylcholinesterase (hAChE) compared to other compounds (PMID:26159481 ). Furthermore, arisugacin A has been characterized as a dual binding site covalent inhibitor of AChE, revealing a novel mode of action that may inform the development of neuroprotective therapeutics for Alzheimer's disease (PMID:21216144 ). The first total synthesis of arisugacin A has been achieved through a series of stereoselective reactions, underscoring its potential as an orally bioavailable therapeutic agent (PMID:11820881 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100072D          

 36 40  0  0  1  0            999 V2000
   -2.7836    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    3.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.7414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6188    1.8059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1589    2.4296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1913    1.9618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3488    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    3.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    1.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024    2.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    3.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    1.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21 13  1  0  0  0  0
 21 18  2  0  0  0  0
 22  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 10  1  0  0  0  0
 25  3  1  6  0  0  0
 25 11  1  0  0  0  0
 26  4  1  6  0  0  0
 26 22  1  0  0  0  0
 27 12  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  2  0  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 33  5  1  0  0  0  0
 33 18  1  0  0  0  0
 34  6  1  0  0  0  0
 34 21  1  0  0  0  0
 35 19  1  0  0  0  0
 35 23  1  0  0  0  0
 36 20  1  0  0  0  0
 36 25  1  0  0  0  0
M  END


  Mrv1652305152100072D          

 36 40  0  0  1  0            999 V2000
   -2.7836    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    3.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.7414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6188    1.8059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1589    2.4296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1913    1.9618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3488    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    3.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    1.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024    2.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    3.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    1.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21 13  1  0  0  0  0
 21 18  2  0  0  0  0
 22  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 10  1  0  0  0  0
 25  3  1  6  0  0  0
 25 11  1  0  0  0  0
 26  4  1  6  0  0  0
 26 22  1  0  0  0  0
 27 12  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  2  0  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 33  5  1  0  0  0  0
 33 18  1  0  0  0  0
 34  6  1  0  0  0  0
 34 21  1  0  0  0  0
 35 19  1  0  0  0  0
 35 23  1  0  0  0  0
 36 20  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003862

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]34C)O2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1

> <INCHI_KEY>
MIHBCQWIBJDVPX-JUDWXZBOSA-N

> <FORMULA>
C28H32O8

> <MOLECULAR_WEIGHT>
496.556

> <EXACT_MASS>
496.20971799

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.64729930959329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aR,7aR,11aS,11bS)-3-(3,4-dimethoxyphenyl)-7a,11b-dihydroxy-5a,8,8,11a-tetramethyl-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.662746489666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.871524456862996

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.890721426109046

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3658431139009393

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
133.87989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aR,7aR,11aS,11bS)-3-(3,4-dimethoxyphenyl)-7a,11b-dihydroxy-5a,8,8,11a-tetramethyl-7,12-dihydro-6H-2,5-dioxatetraphene-1,11-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      -5.196   4.488   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.700   5.784   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.365   6.572   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.147   2.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.455   5.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.447   7.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.422   2.498   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.935   2.789   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.171   1.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.180   2.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.147   6.281   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.659   5.990   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.918   5.117   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.894   4.535   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.365   2.498   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.414   3.662   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.878   2.789   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.439   4.244   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.902   3.371   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.382   4.244   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.431   5.408   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.659   1.916   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.886   1.625   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.676   4.244   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.861   5.117   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.155   3.371   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.163   4.535   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.357   3.662   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.651   0.752   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.382   0.170   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.171   5.699   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.805   2.189   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.951   4.535   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.935   6.863   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.398   1.916   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.373   5.408   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7    8   16                                                       
CONECT    8    7   18                                                       
CONECT    9   10   22                                                       
CONECT   10    9   24                                                       
CONECT   11   12   25                                                       
CONECT   12   11   27                                                       
CONECT   13   16   21                                                       
CONECT   14   19   20                                                       
CONECT   15   17   28                                                       
CONECT   16    7   13   19                                                  
CONECT   17   15   20   23                                                  
CONECT   18    8   21   33                                                  
CONECT   19   14   16   35                                                  
CONECT   20   14   17   36                                                  
CONECT   21   13   18   34                                                  
CONECT   22    9   26   29                                                  
CONECT   23   17   30   35                                                  
CONECT   24    1    2   10   27                                             
CONECT   25    3   11   28   36                                             
CONECT   26    4   22   27   28                                             
CONECT   27   12   24   26   31                                             
CONECT   28   15   25   26   32                                             
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   27                                                            
CONECT   32   28                                                            
CONECT   33    5   18                                                       
CONECT   34    6   21                                                       
CONECT   35   19   23                                                       
CONECT   36   20   25                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₃₂O₈

Average Mass

496.556

Monoisotopic Mass

496.20971799

IUPAC Name

(5aR,7aR,11aS,11bS)-3-(3,4-dimethoxyphenyl)-7a,11b-dihydroxy-5a,8,8,11a-tetramethyl-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione

Traditional Name

(5aR,7aR,11aS,11bS)-3-(3,4-dimethoxyphenyl)-7a,11b-dihydroxy-5a,8,8,11a-tetramethyl-7,12-dihydro-6H-2,5-dioxatetraphene-1,11-dione

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]34C)O2)C(=O)O1

InChI Identifier

InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1

InChI Key

MIHBCQWIBJDVPX-JUDWXZBOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Dimethoxybenzene
O-dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Cyclohexenone
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Tertiary alcohol
Heteroaromatic compound
Vinylogous ester
Cyclic alcohol
Ketone
Lactone
Oxacycle
Ether
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary alcohol (CHEBI:65435 )
aromatic ether (CHEBI:65435 )
organic heterotetracyclic compound (CHEBI:65435 )
enone (CHEBI:65435 )
delta-lactone (CHEBI:65435 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0088 g/L	ALOGPS
logP	2.85	ALOGPS
logP	2.66	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.89	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.88 m³·mol⁻¹	ChemAxon
Polarizability	52.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

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 ; Human feces	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

C00016246

Chemspider ID

8430760

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Arisugacin A

METLIN ID

Not Available

PubChem Compound

10255275

PDB ID

Not Available

ChEBI ID

65435

CMMC Knowledgebase

Not Available

Food Biomarker Ontology

Not Available

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 Arisugacin A (MMDBc0003862)

MOL for #<Metabolite:0x00007fd41bc51268>

3D MOL for #<Metabolite:0x00007fd41bc51268>

3D SDF for #<Metabolite:0x00007fd41bc51268>

3D-SDF for #<Metabolite:0x00007fd41bc51268>

PDB for #<Metabolite:0x00007fd41bc51268>

3D PDB for #<Metabolite:0x00007fd41bc51268>

SMILES for #<Metabolite:0x00007fd41bc51268>

INCHI for #<Metabolite:0x00007fd41bc51268>

Structure for #<Metabolite:0x00007fd41bc51268>

3D Structure for #<Metabolite:0x00007fd41bc51268>