Genistein-7-O-beta-D-xylosyl(1->6)-O-beta-D-glucopyranoside

ID: ALA4760368

Chembl Id: CHEMBL4760368

PubChem CID: 162658878

Max Phase: Preclinical

Molecular Formula: C26H28O14

Molecular Weight: 564.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12

Standard InChI:  InChI=1S/C26H28O14/c27-11-3-1-10(2-4-11)13-7-36-16-6-12(5-14(28)18(16)19(13)30)39-26-24(35)22(33)21(32)17(40-26)9-38-25-23(34)20(31)15(29)8-37-25/h1-7,15,17,20-29,31-35H,8-9H2/t15-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1

Standard InChI Key:  HZAYWLHOCAKXHF-ZHVPDQJESA-N

Alternative Forms

1. Parent:

   

   ALA4760368

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 564.50

Molecular Weight (Monoisotopic): 564.1479

AlogP: -1.49

#Rotatable Bonds: 6

Polar Surface Area: 228.97

Molecular Species: NEUTRAL

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.27

CX Basic pKa: ┄

CX LogP: -0.33

CX LogD: -0.70

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: 1.85

References

1. Zhang M,Zhang Y,Huang Q,Duan H,Zhao G,Liu L,Li Y.  (2021)  Flavonoids from Sophora alopecuroides L. improve palmitate-induced insulin resistance by inhibiting PTP1B activity in vitro.,  35  [PMID:33412152] [10.1016/j.bmcl.2021.127775]

Source

Source(1):

• Scientific Literature