CAS 20344-46-1 | 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-(β-D-glucopyranosyloxy)-7-hydroxy- | CAS Number 20344-46-1

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20344-46-1 | 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-(β-D-glucopyranosyloxy)-7-hydroxy-

CAS No: 20344-46-1 Catalog No: AG0028W9 MDL No:MFCD11656133

Product Description

Catalog Number:

AG0028W9

Chemical Name:

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-(β-D-glucopyranosyloxy)-7-hydroxy-

CAS Number:

20344-46-1

Molecular Formula:

C21H20O11

Molecular Weight:

448.3769

MDL Number:

MFCD11656133

IUPAC Name:

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

InChI:

InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1

InChI Key:

KBGKQZVCLWKUDQ-QNDFHXLGSA-N

SMILES:

OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

Properties

Complexity:

714

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

448.101g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

448.38g/mol

Monoisotopic Mass:

448.101g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

186A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

Literature

Title	Journal
Constituents of Ocimum sanctum with antistress activity.	Journal of natural products 20070901
[Chemical constituents from Elsholtzia blanda].	Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20051001
HIV-1 integrase inhibitory substances from Coleus parvifolius.	Phytotherapy research : PTR 20030301