ISOSCUTELLAREIN 8-O-.BETA.-D-GLUCURONIDE 6''-METHYL ESTER

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H20O12
Molecular Weight	476.387
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ISOSCUTELLAREIN 8-O-.BETA.-D-GLUCURONIDE 6''-METHYL ESTER

Structure Search

SMILES

COC(=O)[C@H]1O[C@@H](OC2=C(O)C=C(O)C3=C2OC(=CC3=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChIKey=OBCWIMFOZUOMAM-NTKSAMNMSA-N

InChI=1S/C22H20O12/c1-31-21(30)20-16(28)15(27)17(29)22(34-20)33-18-12(26)6-10(24)14-11(25)7-13(32-19(14)18)8-2-4-9(23)5-3-8/h2-7,15-17,20,22-24,26-29H,1H3/t15-,16-,17+,20-,22+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C22H20O12
Molecular Weight	476.387
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:24:32 GMT 2025` Edited by `admin` on `Mon Mar 31 23:24:32 GMT 2025`
Record UNII	GUK2P25QDV
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ISOSCUTELLAREIN 8-O-.BETA.-D-GLUCURONIDE 6''-METHYL ESTER

Common Name

English

METHYL (2S,3S,4S,5R,6S)-6-((5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-8-YL)OXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLATE

Preferred Name

English

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-8-YL, METHYL ESTER

Systematic Name

English

Code System Code Type Description

FDA UNII

GUK2P25QDV

Created by admin on Mon Mar 31 23:24:32 GMT 2025 , Edited by admin on Mon Mar 31 23:24:32 GMT 2025

PRIMARY

CAS

636589-22-5

Created by admin on Mon Mar 31 23:24:32 GMT 2025 , Edited by admin on Mon Mar 31 23:24:32 GMT 2025

PRIMARY

PUBCHEM

44566911

Created by admin on Mon Mar 31 23:24:32 GMT 2025 , Edited by admin on Mon Mar 31 23:24:32 GMT 2025

PRIMARY

Related Record Type Details


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THEOBROMA GRANDIFLORUM SEED

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

The compound was screened for it's antioxidant capacity in the DPPH assay, and displayed a high antioxidant activity, with an IC50 value of 69.2 uM.

Amount: