ID: ALA1779470

Max Phase: Preclinical

Molecular Formula: C30H18O10

Molecular Weight: 538.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(-c2ccc(O)c(-c3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O)c2)oc2cc(O)cc(O)c12

Standard InChI:  InChI=1S/C30H18O10/c31-15-7-21(35)29-23(37)11-25(39-27(29)9-15)13-1-3-19(33)17(5-13)18-6-14(2-4-20(18)34)26-12-24(38)30-22(36)8-16(32)10-28(30)40-26/h1-12,31-36H

Standard InChI Key:  ABTLXABUBTZEQF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 538.46

Molecular Weight (Monoisotopic): 538.0900

AlogP: 5.13

#Rotatable Bonds: 3

Polar Surface Area: 181.80

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.27

CX Basic pKa:

CX LogP: 5.09

CX LogD: 3.13

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: 0.77

References

1. Sagrera G, Bertucci A, Vazquez A, Seoane G..  (2011)  Synthesis and antifungal activities of natural and synthetic biflavonoids.,  19  (10): [PMID:21530273] [10.1016/j.bmc.2011.04.010]

Source

Source(1):

• Scientific Literature