quercetin 3-O-[6''-O-acetyl]-beta-D-glucopyranoside

ID: ALA250695

Cas Number: 54542-51-7

PubChem CID: 10006384

Max Phase: Preclinical

Molecular Formula: C23H22O13

Molecular Weight: 506.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1

Standard InChI Key:  IGLUNMMNDNWZOA-LNNZMUSMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA250695

   Quercetin 3-O-(6''-acetyl-glucoside)

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: 506.42

Molecular Weight (Monoisotopic): 506.1060

AlogP: 0.03

#Rotatable Bonds: 5

Polar Surface Area: 216.58

Molecular Species: ACID

HBA: 13

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.37

CX Basic pKa: ┄

CX LogP: 0.30

CX LogD: -0.86

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: 2.11

References

1. Yoon KD, Jeong DG, Hwang YH, Ryu JM, Kim J..  (2007)  Inhibitors of osteoclast differentiation from Cephalotaxus koreana.,  70  (12): [PMID:17994703] [10.1021/np070327e]

2. Lale A, Herbert JM, Augereau JM, Billon M, Leconte M, Gleye J..  (1996)  Ability of different flavonoids to inhibit the procoagulant activity of adherent human monocytes.,  59  (3): [PMID:8882428] [10.1021/np960057s]

Source

Source(1):

• Scientific Literature