CYANIDIN CHLORIDE 3,5-DIGLUCOSIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H31O16.Cl
Molecular Weight	646.978
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of CYANIDIN CHLORIDE 3,5-DIGLUCOSIDE

Structure Search

SMILES

[Cl-].OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C(O)=C4)=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChIKey=QDVZZZBBPRFPDG-DHJOXOLYSA-N

InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C27H30O16
Molecular Weight	610.5175
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Thrombin 20 Target ID: CHEMBL204 Sources: https://www.ncbi.nlm.nih.gov/pubmed/24610996	Inhibitor 8297		75.0 mM [IC50]

Patents

Substance Class	Chemical Created by `admin` on `Fri Dec 15 19:42:27 GMT 2023` Edited by `admin` on `Fri Dec 15 19:42:27 GMT 2023`
Record UNII	UTH12733J3
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CYANIDIN CHLORIDE 3,5-DIGLUCOSIDE

Common Name

English

CYANIDOL 3,5-DIGLUCOSIDE CHLORIDE

Common Name

English

CYANIN CHLORIDE

Common Name

English

NSC-81163

Code

English

1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-3,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, CHLORIDE

Common Name

English

SHISONIN A

Common Name

English

CYANIDIN CHLORIDE 3,5-DIGLUCOSIDE [MI]

Common Name

English

3,5-BIS(GLUCOSYLOXY)-3',4',7-TRIHYDROXYFLAVYLIUM CHLORIDE

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID40949000