ID: ALA1256611

Max Phase: Preclinical

Molecular Formula: C34H42O21

Molecular Weight: 786.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O

Standard InChI:  InChI=1S/C34H42O21/c1-10-20(39)30(54-33-26(45)24(43)21(40)17(8-35)52-33)28(47)32(50-10)49-9-18-22(41)25(44)27(46)34(53-18)55-31-23(42)19-14(38)6-12(36)7-16(19)51-29(31)11-3-4-13(37)15(5-11)48-2/h3-7,10,17-18,20-22,24-28,30,32-41,43-47H,8-9H2,1-2H3/t10-,17+,18+,20-,21+,22+,24-,25-,26+,27+,28+,30+,32+,33-,34-/m0/s1

Standard InChI Key:  ASOQJAFHYQJGCZ-JFVRFSQPSA-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: 786.69

Molecular Weight (Monoisotopic): 786.2219

AlogP: -3.56

#Rotatable Bonds: 10

Polar Surface Area: 337.58

Molecular Species: ACID

HBA: 21

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.37

CX Basic pKa:

CX LogP: -2.49

CX LogD: -3.63

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.09

Np Likeness Score: 1.86

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