ID: ALA2230305

Max Phase: Preclinical

Molecular Formula: C56H42O12

Molecular Weight: 906.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc([C@H]2Oc3cc(O)cc(/C=C/c4ccc5c(c4)[C@@H](c4cc(O)cc6c4[C@H](c4cc(O)cc(O)c4)[C@@H](c4ccc(O)cc4)O6)[C@H](c4ccc(O)cc4)O5)c3[C@@H]2c2cc(O)cc(O)c2)cc1

Standard InChI:  InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52-,54+,55+,56-/m0/s1

Standard InChI Key:  WZKKRZSJTLGPHH-QGYUWUKLSA-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: 906.94

Molecular Weight (Monoisotopic): 906.2676

AlogP: 11.00

#Rotatable Bonds: 8

Polar Surface Area: 209.76

Molecular Species: NEUTRAL

HBA: 12

HBD: 9

#RO5 Violations: 4

HBA (Lipinski): 12

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 8.58

CX Basic pKa:

CX LogP: 11.08

CX LogD: 11.04

Aromatic Rings: 8

Heavy Atoms: 68

QED Weighted: 0.07

Np Likeness Score: 0.87

References

1. 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]

2. Lee JH, Kim YG, Ryu SY, Cho MH, Lee J..  (2014)  Resveratrol oligomers inhibit biofilm formation of Escherichia coli O157:H7 and Pseudomonas aeruginosa.,  77  (1): [PMID:24456071] [10.1021/np400756g]

Source

Source(1):

• Scientific Literature