ID: ALA557086

Max Phase: Preclinical

Molecular Formula: C19H26O9

Molecular Weight: 398.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H26O9/c1-25-13-6-10(7-14(26-2)19(13)27-3)4-5-11(21)8-12-16(22)18(24)17(23)15(9-20)28-12/h4-7,12,15-18,20,22-24H,8-9H2,1-3H3/b5-4+/t12-,15+,16-,17+,18+/m0/s1

Standard InChI Key:  NDHRABWBLXURQY-JQHRHNRZSA-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: 398.41

Molecular Weight (Monoisotopic): 398.1577

AlogP: -0.47

#Rotatable Bonds: 8

Polar Surface Area: 134.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.60

CX Basic pKa:

CX LogP: -0.58

CX LogD: -0.58

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: 1.19

References

1. Bisht SS, Fatima S, Tamrakar AK, Rahuja N, Jaiswal N, Srivastava AK, Tripathi RP..  (2009)  Synthetic studies in butenonyl C-glycosides: Preparation of polyfunctional alkanonyl glycosides and their enzyme inhibitory activity.,  19  (10): [PMID:19362832] [10.1016/j.bmcl.2009.03.136]

Source

Source(1):

• Scientific Literature