ID: ALA1082599

Max Phase: Preclinical

Molecular Formula: C42H32O9

Molecular Weight: 680.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)c4c(c2)[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)[C@@H](c2cccc(O)c2)O3)cc1

Standard InChI:  InChI=1S/C42H32O9/c43-28-10-5-22(6-11-28)4-7-24-14-33(48)21-36-38(24)39(41(50-36)25-2-1-3-30(45)15-25)27-18-34-37(26-16-31(46)20-32(47)17-26)40(51-42(34)35(49)19-27)23-8-12-29(44)13-9-23/h1-21,37,39-41,43-49H/b7-4+/t37-,39+,40+,41-/m1/s1

Standard InChI Key:  XUNJGSUVBZMUDR-CXAUPMHNSA-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: 680.71

Molecular Weight (Monoisotopic): 680.2046

AlogP: 8.33

#Rotatable Bonds: 6

Polar Surface Area: 160.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.43

CX Basic pKa:

CX LogP: 8.52

CX LogD: 8.48

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.09

Np Likeness Score: 1.28

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. Jin Q, Han XH, Hong SS, Lee C, Choe S, Lee D, Kim Y, Hong JT, Lee MK, Hwang BY..  (2012)  Antioxidative oligostilbenes from Caragana sinica.,  22  (2): [PMID:22209460] [10.1016/j.bmcl.2011.12.012]

3. 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