4''-hydroxyisoflavone-7-O-(6"-O-E-caffeoyl-beta-D-glucopyranoside

ID: ALA4777176

Chembl Id: CHEMBL4777176

PubChem CID: 162643884

Max Phase: Preclinical

Molecular Formula: C30H26O12

Molecular Weight: 578.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C30H26O12/c31-17-5-3-16(4-6-17)20-13-39-23-12-18(7-8-19(23)26(20)35)41-30-29(38)28(37)27(36)24(42-30)14-40-25(34)10-2-15-1-9-21(32)22(33)11-15/h1-13,24,27-33,36-38H,14H2/b10-2+/t24-,27-,28+,29-,30-/m1/s1

Standard InChI Key:  FSTRESCBLHTEBP-NSVJHVEFSA-N

Alternative Forms

1. Parent:

   

   ALA4777176

   ---

Molecule Features

Natural Product: No

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: 578.53

Molecular Weight (Monoisotopic): 578.1424

AlogP: 2.02

#Rotatable Bonds: 7

Polar Surface Area: 196.35

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.77

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: 2.87

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.11

Np Likeness Score: 1.40

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