ID: ALA1082602

Max Phase: Preclinical

Molecular Formula: C57H44O11

Molecular Weight: 904.97

Molecule Type: Small molecule

Representations

Synonyms (1): Isohopeaphenol
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1cc(O)c2c(c1)[C@@H]1c3c(cc(O)cc3C(C3c4cc(O)cc5c4[C@@H](c4cc(O)cc(O)c4[C@H]3c3ccc(O)cc3)[C@H](c3ccc(O)cc3)O5)[C@@H]2c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1

Standard InChI:  InChI=1S/C57H44O11/c1-26-18-38-48(42(65)19-26)46(27-2-10-31(58)11-3-27)52(40-21-36(63)24-44-50(40)54(38)56(67-44)29-6-14-33(60)15-7-29)53-41-22-37(64)25-45-51(41)55(57(68-45)30-8-16-34(61)17-9-30)39-20-35(62)23-43(66)49(39)47(53)28-4-12-32(59)13-5-28/h2-25,46-47,52-66H,1H3/t46-,47-,52?,53?,54-,55-,56+,57+/m1/s1

Standard InChI Key:  YJOJSELIMKPLBK-PHBAUQNWSA-N

Molecule Features

Natural Product: Yes

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: 904.97

Molecular Weight (Monoisotopic): 904.2884

AlogP: 11.04

#Rotatable Bonds: 5

Polar Surface Area: 200.53

Molecular Species: NEUTRAL

HBA: 11

HBD: 9

#RO5 Violations: 4

HBA (Lipinski): 11

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 8.79

CX Basic pKa:

CX LogP: 11.25

CX LogD: 11.23

Aromatic Rings: 8

Heavy Atoms: 68

QED Weighted: 0.08

Np Likeness Score: 0.81

References

1. Rivière C, Papastamoulis Y, Fortin PY, Delchier N, Andriamanarivo S, Waffo-Teguo P, Kapche GD, Amira-Guebalia H, Delaunay JC, Mérillon JM, Richard T, Monti JP..  (2010)  New stilbene dimers against amyloid fibril formation.,  20  (11): [PMID:20452207] [10.1016/j.bmcl.2009.09.074]

2. Lambert C, Bisson J, Waffo-Téguo P, Papastamoulis Y, Richard T, Corio-Costet MF, Mérillon JM, Cluzet S..  (2012)  Phenolics and their antifungal role in grapevine wood decay: focus on the Botryosphaeriaceae family.,  60  (48): [PMID:23145924] [10.1021/jf303290g]

Source

Source(1):

• Scientific Literature