MALVIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H35O17.Cl
Molecular Weight	691.031
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Cl-].COC1=CC(=CC(OC)=C1O)C2=[O+]C3=CC(O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3C=C2O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O

InChI

InChIKey=RHKJIVJBQJXLBY-FTIBDFQESA-N

InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1

HIDE SMILES / InChI

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

Molecular Formula	C29H34O17
Molecular Weight	654.5701
Charge	0
Count

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

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Carbonic anhydrase I 62 Target ID: CHEMBL261 Sources: https://www.ncbi.nlm.nih.gov/pubmed/28445001	Inhibitor 8297		2.34 µM [IC50]
Carbonic anhydrase II 88 Target ID: CHEMBL205 Sources: https://www.ncbi.nlm.nih.gov/pubmed/28445001	Inhibitor 8297		99.0 µM [IC50]

Substance Class	Chemical Created by `admin` on `Sat Dec 16 01:24:34 UTC 2023` Edited by `admin` on `Sat Dec 16 01:24:34 UTC 2023`
Record UNII	I9I120531L
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

MALVIN

Common Name

English

NSC-407312

Code

English

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

Common Name

English

MALVIDIN 3,5-DIGLUCOSIDE

Common Name

English

MALVIDIN 3,5-DI-O-GLUCOSIDE

Common Name

English

MALVIDIN DIGLUCOSIDE

Common Name

English

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

Common Name

English

Code System Code Type Description

ECHA (EC/EINECS)

240-785-9