8-C-beta-D-glucopyranosylpinocembrin

ID: ALA3621761

Chembl Id: CHEMBL3621761

PubChem CID: 122191401

Max Phase: Preclinical

Molecular Formula: C21H22O9

Molecular Weight: 418.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C[C@@H](c2ccccc2)Oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C21H22O9/c22-8-14-17(26)18(27)19(28)21(30-14)16-11(24)6-10(23)15-12(25)7-13(29-20(15)16)9-4-2-1-3-5-9/h1-6,13-14,17-19,21-24,26-28H,7-8H2/t13-,14+,17+,18-,19+,21-/m0/s1

Standard InChI Key:  GWQNJENCHOHOQT-VHLXACGYSA-N

Alternative Forms

1. Parent:

   

   ALA3621761

   ---

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

Calculated Properties

Molecular Weight: 418.40

Molecular Weight (Monoisotopic): 418.1264

AlogP: 0.32

#Rotatable Bonds: 3

Polar Surface Area: 156.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.46

CX Basic pKa:

CX LogP: 0.38

CX LogD: 0.11

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: 2.14

References

1. Ramadhan R, Phuwapraisirisan P..  (2015)  New arylalkanones from Horsfieldia macrobotrys, effective antidiabetic agents concomitantly inhibiting α-glucosidase and free radicals.,  25  (20): [PMID:26343830] [10.1016/j.bmcl.2015.08.069]

Source

Source(1):

• Scientific Literature