ID: ALA1779463

Max Phase: Preclinical

Molecular Formula: C30H22O8

Molecular Weight: 510.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CC(c2ccc(O)c(-c3cc(C4CC(=O)c5ccc(O)cc5O4)ccc3O)c2)Oc2cc(O)ccc21

Standard InChI:  InChI=1S/C30H22O8/c31-17-3-5-19-25(35)13-27(37-29(19)11-17)15-1-7-23(33)21(9-15)22-10-16(2-8-24(22)34)28-14-26(36)20-6-4-18(32)12-30(20)38-28/h1-12,27-28,31-34H,13-14H2

Standard InChI Key:  ZRRFOGPAHWYWFT-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: 510.50

Molecular Weight (Monoisotopic): 510.1315

AlogP: 5.59

#Rotatable Bonds: 3

Polar Surface Area: 133.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.47

CX Basic pKa:

CX LogP: 4.65

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: 0.86

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