MiMeDB: Showing metabocard for Neobulgarone G (MMDBc0009208)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:47:36 UTC

Update Date

2025-10-07 16:05:34 UTC

Metabolite ID

MMDBc0009208

Metabolite Identification

Common Name

Neobulgarone G

Description

Neobulgarone G is a dianthrone, a chemical class characterized by the presence of two anthrone units. This compound was isolated from Limonium tubiflorum, a plant species native to Egypt, during a study that identified four new compounds of polyketide origin, including macrolides and a sulfinylcoumarin, alongside twelve known metabolites (PMID:21146414 ). The unique structure of neobulgarone G suggests potential biological activities, although specific biological functions or mechanisms of action have yet to be fully elucidated in the literature. The study of such metabolites is crucial for understanding the diverse chemical ecology of plants and their potential applications in pharmacology and natural product chemistry. Further research may reveal the therapeutic potentials of neobulgarone G and its related compounds, contributing to the growing interest in plant-derived metabolites in drug discovery and development.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103472D          

 45 50  0  0  1  0            999 V2000
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    0.6674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.1576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19  5  2  0  0  0  0
 20  7  2  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  1  0  0  0
 23 24  1  6  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28 24  1  0  0  0  0
 28 26  2  0  0  0  0
 29 17  2  0  0  0  0
 29 27  1  0  0  0  0
 30 18  2  0  0  0  0
 30 28  1  0  0  0  0
 31 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  1  0  0  0  0
 32 26  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 10  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 31  2  0  0  0  0
 41 32  2  0  0  0  0
 42  2  1  0  0  0  0
 42 19  1  0  0  0  0
 43  3  1  0  0  0  0
 43 20  1  0  0  0  0
 23 44  1  1  0  0  0
 24 45  1  1  0  0  0
M  END


  Mrv1652305152103472D          

 45 50  0  0  1  0            999 V2000
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    0.6674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.1576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19  5  2  0  0  0  0
 20  7  2  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  1  0  0  0
 23 24  1  6  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28 24  1  0  0  0  0
 28 26  2  0  0  0  0
 29 17  2  0  0  0  0
 29 27  1  0  0  0  0
 30 18  2  0  0  0  0
 30 28  1  0  0  0  0
 31 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  1  0  0  0  0
 32 26  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 10  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 31  2  0  0  0  0
 41 32  2  0  0  0  0
 42  2  1  0  0  0  0
 42 19  1  0  0  0  0
 43  3  1  0  0  0  0
 43 20  1  0  0  0  0
 23 44  1  1  0  0  0
 24 45  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009208

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(C2=C(C(=O)C3=C1C(Cl)=C(O)C=C3O)C(OC)=CC(C)=C2)[C@@]1([H])C2=C(C(=O)C3=C1C(Cl)=C(O)C=C3O)C(OC)=CC(CO)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C32H24Cl2O9/c1-11-4-13-21(19(5-11)42-2)31(40)25-15(36)8-17(38)29(33)27(25)23(13)24-14-6-12(10-35)7-20(43-3)22(14)32(41)26-16(37)9-18(39)30(34)28(24)26/h4-9,23-24,35-39H,10H2,1-3H3/t23-,24-/m1/s1

> <INCHI_KEY>
MQMWBFUKNWTRJV-DNQXCXABSA-N

> <FORMULA>
C32H24Cl2O9

> <MOLECULAR_WEIGHT>
623.44

> <EXACT_MASS>
622.0797378

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
59.34527461530439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S,9'S)-1,1'-dichloro-2,2',4,4'-tetrahydroxy-7-(hydroxymethyl)-5,5'-dimethoxy-7'-methyl-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
7.048026245333334

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.714180611587679

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.114729704146511

> <JCHEM_PKA_STRONGEST_BASIC>
-2.876143742187554

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
161.03509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,9'S)-1,1'-dichloro-2,2',4,4'-tetrahydroxy-7-(hydroxymethyl)-5,5'-dimethoxy-7'-methyl-9H,9'H-[9,9'-bianthracene]-10,10'-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      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   33 Cl   UNK     0       8.907   1.246   0.000  0.00  0.00          Cl+0
HETATM   34 Cl   UNK     0       1.762   0.294   0.000  0.00  0.00          Cl+0
HETATM   35  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4   11   13                                                       
CONECT    5   11   19                                                       
CONECT    6   12   14                                                       
CONECT    7   12   20                                                       
CONECT    8   15   17                                                       
CONECT    9   16   18                                                       
CONECT   10   12   35                                                       
CONECT   11    1    4    5                                                  
CONECT   12    6    7   10                                                  
CONECT   13    4   21   23                                                  
CONECT   14    6   22   24                                                  
CONECT   15    8   25   36                                                  
CONECT   16    9   26   37                                                  
CONECT   17    8   29   38                                                  
CONECT   18    9   30   39                                                  
CONECT   19    5   21   42                                                  
CONECT   20    7   22   43                                                  
CONECT   21   13   19   31                                                  
CONECT   22   14   20   32                                                  
CONECT   23   13   24   27   44                                             
CONECT   24   14   23   28   45                                             
CONECT   25   15   27   31                                                  
CONECT   26   16   28   32                                                  
CONECT   27   23   25   29                                                  
CONECT   28   24   26   30                                                  
CONECT   29   17   27   33                                                  
CONECT   30   18   28   34                                                  
CONECT   31   21   25   40                                                  
CONECT   32   22   26   41                                                  
CONECT   33   29                                                            
CONECT   34   30                                                            
CONECT   35   10                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   31                                                            
CONECT   41   32                                                            
CONECT   42    2   19                                                       
CONECT   43    3   20                                                       
CONECT   44   23                                                            
CONECT   45   24                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₂₄Cl₂O₉

Average Mass

623.44

Monoisotopic Mass

622.0797378

IUPAC Name

(9S,9'S)-1,1'-dichloro-2,2',4,4'-tetrahydroxy-7-(hydroxymethyl)-5,5'-dimethoxy-7'-methyl-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione

Traditional Name

(9S,9'S)-1,1'-dichloro-2,2',4,4'-tetrahydroxy-7-(hydroxymethyl)-5,5'-dimethoxy-7'-methyl-9H,9'H-[9,9'-bianthracene]-10,10'-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C2=C(C(=O)C3=C1C(Cl)=C(O)C=C3O)C(OC)=CC(C)=C2)[C@@]1([H])C2=C(C(=O)C3=C1C(Cl)=C(O)C=C3O)C(OC)=CC(CO)=C2

InChI Identifier

InChI=1S/C32H24Cl2O9/c1-11-4-13-21(19(5-11)42-2)31(40)25-15(36)8-17(38)29(33)27(25)23(13)24-14-6-12(10-35)7-20(43-3)22(14)32(41)26-16(37)9-18(39)30(34)28(24)26/h4-9,23-24,35-39H,10H2,1-3H3/t23-,24-/m1/s1

InChI Key

MQMWBFUKNWTRJV-DNQXCXABSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Anisole
4-halophenol
Aryl ketone
2-halophenol
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Aryl chloride
Aryl halide
Vinylogous acid
Ketone
Ether
Organochloride
Organohalogen compound
Aromatic alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Primary alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	5.17	ALOGPS
logP	7.05	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	6.11	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	161.04 m³·mol⁻¹	ChemAxon
Polarizability	59.35 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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	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	1	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

Not Available

Chemspider ID

26378920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53317590

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Neobulgarone G (MMDBc0009208)

MOL for #<Metabolite:0x00007f2adcd4d4e8>

3D MOL for #<Metabolite:0x00007f2adcd4d4e8>

3D SDF for #<Metabolite:0x00007f2adcd4d4e8>

3D-SDF for #<Metabolite:0x00007f2adcd4d4e8>

PDB for #<Metabolite:0x00007f2adcd4d4e8>

3D PDB for #<Metabolite:0x00007f2adcd4d4e8>

SMILES for #<Metabolite:0x00007f2adcd4d4e8>

INCHI for #<Metabolite:0x00007f2adcd4d4e8>

Structure for #<Metabolite:0x00007f2adcd4d4e8>

3D Structure for #<Metabolite:0x00007f2adcd4d4e8>