ID: ALA1779456

Max Phase: Preclinical

Molecular Formula: C36H34O10

Molecular Weight: 626.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(-c3cc(/C=C/C(=O)c4c(O)cc(OC)cc4OC)ccc3OC)c2)c(OC)c1

Standard InChI:  InChI=1S/C36H34O10/c1-41-23-17-29(39)35(33(19-23)45-5)27(37)11-7-21-9-13-31(43-3)25(15-21)26-16-22(10-14-32(26)44-4)8-12-28(38)36-30(40)18-24(42-2)20-34(36)46-6/h7-20,39-40H,1-6H3/b11-7+,12-8+

Standard InChI Key:  HACAABZTWQNIFA-MKICQXMISA-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: 626.66

Molecular Weight (Monoisotopic): 626.2152

AlogP: 6.61

#Rotatable Bonds: 13

Polar Surface Area: 129.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.89

CX Basic pKa:

CX LogP: 7.20

CX LogD: 6.37

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: 0.37

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