ID: ALA5274266

Max Phase: Preclinical

Molecular Formula: C42H32O9

Molecular Weight: 680.71

Representations

Canonical SMILES:  Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)c5c4[C@@H]2[C@H](c2ccc(O)cc2)[C@H]5c2cc(O)cc(O)c2)O[C@H]3c2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40-,42+/m1/s1

Standard InChI Key:  MBGBQHRAJPLAPN-AIPIYAFOSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

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: 7.76

#Rotatable Bonds: 4

Polar Surface Area: 171.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 9

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.78

CX Basic pKa:

CX LogP: 7.87

CX LogD: 7.85

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.09

Np Likeness Score: 1.06

References

1. Mattio LM, Catinella G, Pinto A, Dallavalle S..  (2020)  Natural and nature-inspired stilbenoids as antiviral agents.,  202  [PMID:32652408] [10.1016/j.ejmech.2020.112541]

Source

Source(1):

• Scientific Literature