ID: ALA1779469

Max Phase: Preclinical

Molecular Formula: C36H30O10

Molecular Weight: 622.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(-c4cc(-c5cc(=O)c6c(OC)cc(OC)cc6o5)ccc4OC)c3)oc2c1

Standard InChI:  InChI=1S/C36H30O10/c1-39-21-13-31(43-5)35-25(37)17-29(45-33(35)15-21)19-7-9-27(41-3)23(11-19)24-12-20(8-10-28(24)42-4)30-18-26(38)36-32(44-6)14-22(40-2)16-34(36)46-30/h7-18H,1-6H3

Standard InChI Key:  ZFAGBRDORCUZIM-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: 622.63

Molecular Weight (Monoisotopic): 622.1839

AlogP: 6.95

#Rotatable Bonds: 9

Polar Surface Area: 115.80

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: 0.38

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