3',4'-dihydroxyisoflavone-7-O-(6"-O-E-feruloyl-beta-D-glucopyranoside

ID: ALA4754516

Chembl Id: CHEMBL4754516

PubChem CID: 162654212

Max Phase: Preclinical

Molecular Formula: C31H28O13

Molecular Weight: 608.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)c(O)c5)coc4c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O

Standard InChI:  InChI=1S/C31H28O13/c1-40-24-10-15(2-7-21(24)33)3-9-26(35)42-14-25-28(37)29(38)30(39)31(44-25)43-17-5-6-18-23(12-17)41-13-19(27(18)36)16-4-8-20(32)22(34)11-16/h2-13,25,28-34,37-39H,14H2,1H3/b9-3+/t25-,28-,29+,30-,31-/m1/s1

Standard InChI Key:  RFVNHDVACUBPJU-TUYFOBMESA-N

Alternative Forms

1. Parent:

   

   ALA4754516

   ---

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: 608.55

Molecular Weight (Monoisotopic): 608.1530

AlogP: 2.03

#Rotatable Bonds: 8

Polar Surface Area: 205.58

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.65

CX Basic pKa: ┄

CX LogP: 2.73

CX LogD: 2.71

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: 1.35

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