ID: ALA1255591

Max Phase: Preclinical

Molecular Formula: C21H20O12

Molecular Weight: 464.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12

Standard InChI:  InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-12-5-8(23)4-11-14(12)16(27)18(29)20(31-11)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

Standard InChI Key:  QJTYCCFDQWFJHU-HMGRVEAOSA-N

Molecule Features

Natural Product: Yes

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: 464.38

Molecular Weight (Monoisotopic): 464.0955

AlogP: -0.54

#Rotatable Bonds: 4

Polar Surface Area: 210.51

Molecular Species: ACID

HBA: 12

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.33

CX Basic pKa:

CX LogP: -0.76

CX LogD: -1.86

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: 2.24

References

1. Ha do T, Trung TN, Phuong TT, Yim N, Chen QC, Bae K..  (2010)  The selected flavonol glycoside derived from Sophorae Flos improves glucose uptake and inhibits adipocyte differentiation via activation AMPK in 3T3-L1 cells.,  20  (20): [PMID:20822902] [10.1016/j.bmcl.2010.08.054]

Source

Source(1):

• Scientific Literature