ID: ALA1779458

Max Phase: Preclinical

Molecular Formula: C30H22O10

Molecular Weight: 542.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(O)c(-c2cc(/C=C/C(=O)c3c(O)cc(O)cc3O)ccc2O)c1)c1c(O)cc(O)cc1O

Standard InChI:  InChI=1S/C30H22O10/c31-17-11-25(37)29(26(38)12-17)23(35)7-3-15-1-5-21(33)19(9-15)20-10-16(2-6-22(20)34)4-8-24(36)30-27(39)13-18(32)14-28(30)40/h1-14,31-34,37-40H/b7-3+,8-4+

Standard InChI Key:  QQDZRLIDWGYCJV-FCXRPNKRSA-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: 542.50

Molecular Weight (Monoisotopic): 542.1213

AlogP: 4.79

#Rotatable Bonds: 7

Polar Surface Area: 195.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.68

CX Basic pKa:

CX LogP: 7.63

CX LogD: 6.40

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.12

Np Likeness Score: 0.56

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