Kolaflavanone

ID: ALA4794351

Chembl Id: CHEMBL4794351

Cas Number: 68705-66-8

PubChem CID: 155169

Max Phase: Preclinical

Molecular Formula: C31H24O12

Molecular Weight: 588.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([C@H]2Oc3c(c(O)cc(O)c3[C@H]3C(=O)c4c(O)cc(O)cc4O[C@@H]3c3ccc(O)cc3)C(=O)[C@@H]2O)cc1O

Standard InChI:  InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1

Standard InChI Key:  GJWXCPDVDRIBKP-CNTBMXMRSA-N

Alternative Forms

1. Parent:

   

   ALA4794351

   Kolaflavanone

Molecule Features

Natural Product: Yes

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: 588.52

Molecular Weight (Monoisotopic): 588.1268

AlogP: 3.71

#Rotatable Bonds: 4

Polar Surface Area: 203.44

Molecular Species: NEUTRAL

HBA: 12

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.34

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: 1.91

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