(2S,2'S,3R)-5,5',7,7'-tetrahydroxy-2'-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-3,8'-bichroman-4,4'-dione

ID: ALA4784715

Chembl Id: CHEMBL4784715

PubChem CID: 162666675

Max Phase: Preclinical

Molecular Formula: C31H24O11

Molecular Weight: 572.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c([C@H]4C(=O)c5c(O)cc(O)cc5O[C@@H]4c4ccc(O)cc4)c3O2)cc1O

Standard InChI:  InChI=1S/C31H24O11/c1-40-22-7-4-14(8-17(22)34)23-12-21(38)25-19(36)11-20(37)27(31(25)41-23)28-29(39)26-18(35)9-16(33)10-24(26)42-30(28)13-2-5-15(32)6-3-13/h2-11,23,28,30,32-37H,12H2,1H3/t23-,28-,30+/m0/s1

Standard InChI Key:  FRGDDGBRXNYXLZ-KNHXXRFOSA-N

Alternative Forms

1. Parent:

   

   ALA4784715

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 572.52

Molecular Weight (Monoisotopic): 572.1319

AlogP: 4.74

#Rotatable Bonds: 4

Polar Surface Area: 183.21

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.40

CX Basic pKa: ┄

CX LogP: 5.22

CX LogD: 4.87

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: 1.78

References

1. Hioki Y,Onwona-Agyeman S,Kakumu Y,Hattori H,Yamauchi K,Mitsunaga T.  (2020)  Garcinoic Acids and a Benzophenone Derivative from the Seeds of Garcinia kola and Their Antibacterial Activities against Oral Bacterial Pathogenic Organisms.,  83  (7): [PMID:32644811] [10.1021/acs.jnatprod.9b01045]

Source

Source(1):

• Scientific Literature