ID: ALA462878

Max Phase: Preclinical

Molecular Formula: C23H24O12

Molecular Weight: 492.43

Molecule Type: Small molecule

Representations

Synonyms (1): vavain 3'-O-beta-d-glucoside
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OC

Standard InChI:  InChI=1S/C23H24O12/c1-31-14-3-9(11-8-33-13-6-10(25)5-12(26)17(13)18(11)27)4-15(22(14)32-2)34-23-21(30)20(29)19(28)16(7-24)35-23/h3-6,8,16,19-21,23-26,28-30H,7H2,1-2H3/t16-,19-,20+,21-,23-/m1/s1

Standard InChI Key:  PIUYQFXGNHWGBD-JTLUYSSBSA-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: 492.43

Molecular Weight (Monoisotopic): 492.1268

AlogP: 0.07

#Rotatable Bonds: 6

Polar Surface Area: 188.51

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.55

CX Basic pKa:

CX LogP: 0.49

CX LogD: -0.46

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: 1.89

References

1. Noreen Y, el-Seedi H, Perera P, Bohlin L..  (1998)  Two new isoflavones from Ceiba pentandra and their effect on cyclooxygenase-catalyzed prostaglandin biosynthesis.,  61  (1): [PMID:9461647] [10.1021/np970198+]

Source

Source(1):

• Scientific Literature