ID: ALA1779464

Max Phase: Preclinical

Molecular Formula: C58H46O10

Molecular Weight: 903.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CC(c2ccc(OCc3ccccc3)c(-c3cc(C4CC(=O)c5c(O)cc(OCc6ccccc6)cc5O4)ccc3OCc3ccccc3)c2)Oc2cc(OCc3ccccc3)cc(O)c21

Standard InChI:  InChI=1S/C58H46O10/c59-47-27-43(63-33-37-13-5-1-6-14-37)29-55-57(47)49(61)31-53(67-55)41-21-23-51(65-35-39-17-9-3-10-18-39)45(25-41)46-26-42(22-24-52(46)66-36-40-19-11-4-12-20-40)54-32-50(62)58-48(60)28-44(30-56(58)68-54)64-34-38-15-7-2-8-16-38/h1-30,53-54,59-60H,31-36H2

Standard InChI Key:  LPYCRTLSLSTCHW-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: 903.00

Molecular Weight (Monoisotopic): 902.3091

AlogP: 12.49

#Rotatable Bonds: 15

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: 8.38

CX Basic pKa:

CX LogP: 12.83

CX LogD: 12.78

Aromatic Rings: 8

Heavy Atoms: 68

QED Weighted: 0.10

Np Likeness Score: 0.35

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