ID: ALA557901

Max Phase: Preclinical

Molecular Formula: C22H30O11

Molecular Weight: 470.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)C[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C22H30O11/c23-9-14-17(27)18(28)20(30)22(32-14)33-21-15(10-24)31-13(16(26)19(21)29)8-12(25)7-6-11-4-2-1-3-5-11/h1-7,13-24,26-30H,8-10H2/b7-6+/t13-,14+,15+,16-,17+,18-,19+,20+,21+,22-/m0/s1

Standard InChI Key:  BLAPMHQCGJOUOM-WGLPGVLQSA-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: 470.47

Molecular Weight (Monoisotopic): 470.1788

AlogP: -2.67

#Rotatable Bonds: 8

Polar Surface Area: 186.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.11

CX Basic pKa:

CX LogP: -1.88

CX LogD: -1.88

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.20

Np Likeness Score: 1.58

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