kaempferol 3,4'-di-O-beta-D-glucopyranoside

ID: ALA2206208

Chembl Id: CHEMBL2206208

Cas Number: 71939-16-7

PubChem CID: 14730437

Max Phase: Preclinical

Molecular Formula: C27H30O16

Molecular Weight: 610.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12

Standard InChI:  InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-3-1-9(2-4-11)24-25(19(34)16-12(31)5-10(30)6-13(16)40-24)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

Standard InChI Key:  CRHCCDOCWGWLSH-DEFKTLOSSA-N

Alternative Forms

1. Parent:

   

   ALA2206208

   Kaempferol 3,4'-diglucoside

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

Calculated Properties

Molecular Weight: 610.52

Molecular Weight (Monoisotopic): 610.1534

AlogP: -2.77

#Rotatable Bonds: 7

Polar Surface Area: 269.43

Molecular Species: ACID

HBA: 16

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.38

CX Basic pKa: ┄

CX LogP: -2.11

CX LogD: -3.24

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: 1.52

References

1. Woo KW, Moon E, Park SY, Kim SY, Lee KR..  (2012)  Flavonoid glycosides from the leaves of Allium victorialis var. platyphyllum and their anti-neuroinflammatory effects.,  22  (24): [PMID:23149227] [10.1016/j.bmcl.2012.10.043]

2. Chen WQ, Song ZJ, Xu HH..  (2012)  A new antifungal and cytotoxic C-methylated flavone glycoside from Picea neoveitchii.,  22  (18): [PMID:22901896] [10.1016/j.bmcl.2012.07.089]

Source

Source(1):

• Scientific Literature