ID: ALA1779462

Max Phase: Preclinical

Molecular Formula: C58H46O8

Molecular Weight: 871.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CC(c2ccc(OCc3ccccc3)c(-c3cc(C4CC(=O)c5ccc(OCc6ccccc6)cc5O4)ccc3OCc3ccccc3)c2)Oc2cc(OCc3ccccc3)ccc21

Standard InChI:  InChI=1S/C58H46O8/c59-51-33-55(65-57-31-45(23-25-47(51)57)61-35-39-13-5-1-6-14-39)43-21-27-53(63-37-41-17-9-3-10-18-41)49(29-43)50-30-44(22-28-54(50)64-38-42-19-11-4-12-20-42)56-34-52(60)48-26-24-46(32-58(48)66-56)62-36-40-15-7-2-8-16-40/h1-32,55-56H,33-38H2

Standard InChI Key:  HQRPDQULSPQVPZ-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: 871.00

Molecular Weight (Monoisotopic): 870.3193

AlogP: 13.08

#Rotatable Bonds: 15

Polar Surface Area: 89.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 12.13

CX LogD: 12.13

Aromatic Rings: 8

Heavy Atoms: 66

QED Weighted: 0.10

Np Likeness Score: 0.18

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