(-)-viniferal

ID: ALA469541

Chembl Id: CHEMBL469541

PubChem CID: 44583908

Max Phase: Preclinical

Molecular Formula: C35H26O8

Molecular Weight: 574.59

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (-)-Viniferal | (-)-viniferal|CHEMBL469541

Canonical SMILES:  O=Cc1ccc2c(c1)C(c1cc(O)cc3c1[C@H](c1cc(O)cc(O)c1)[C@@H](c1ccc(O)cc1)O3)[C@H](c1ccc(O)cc1)O2

Standard InChI:  InChI=1S/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H/t31-,32?,34+,35-/m0/s1

Standard InChI Key:  DHTHKPNODOWMKF-NKUYAGKPSA-N

Alternative Forms

1. Parent:

   

   ALA469541

   (-)-Viniferal

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

Calculated Properties

Molecular Weight: 574.59

Molecular Weight (Monoisotopic): 574.1628

AlogP: 6.56

#Rotatable Bonds: 5

Polar Surface Area: 136.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.58

CX Basic pKa:

CX LogP: 6.50

CX LogD: 6.47

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: 1.18

References

1. Huang YL, Tsai WJ, Shen CC, Chen CC..  (2005)  Resveratrol derivatives from the roots of Vitis thunbergii.,  68  (2): [PMID:15730246] [10.1021/np049686p]

2. 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