THEOGRANDIN I

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H18O15S
Molecular Weight	542.424
Optical Activity	( + )
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

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

InChI

InChIKey=RUJCBFMBNQPWBK-DLSLMLROSA-N

InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)16(17(13)33-12)34-21-15(27)18(36-37(30,31)32)14(26)19(35-21)20(28)29/h1-6,14-15,18-19,21-23,25-27H,(H,28,29)(H,30,31,32)/t14-,15+,18-,19-,21+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C21H18O15S
Molecular Weight	542.424
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 23:01:36 GMT 2025` Edited by `admin` on `Mon Mar 31 23:01:36 GMT 2025`
Record UNII	H7Z3V79EXC
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THEOGRANDIN I

Common Name

English

ISOSCUTELLAREIN 8-O-.BETA.-D-GLUCURONIDE 3''-O-SULFATE

Preferred Name

English

(2S,3R,4S,5R,6S)-6-((5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-8-YL)OXY)-3,5-DIHYDROXY-4-(SULFOOXY)OXANE-2-CARBOXYLIC ACID

Systematic Name

English

ISOSCUTELLAREIN 8-O-.BETA.-D-GLUCURONOPYRANOSIDE 3''-O-SULFATE

Common Name

English

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-8-YL, 3-(HYDROGEN SULFATE)

Systematic Name

English

Code System Code Type Description

PUBCHEM

11156985

Created by admin on Mon Mar 31 23:01:36 GMT 2025 , Edited by admin on Mon Mar 31 23:01:36 GMT 2025

PRIMARY

CAS

637004-62-7

Created by admin on Mon Mar 31 23:01:36 GMT 2025 , Edited by admin on Mon Mar 31 23:01:36 GMT 2025

PRIMARY

FDA UNII

H7Z3V79EXC

Created by admin on Mon Mar 31 23:01:36 GMT 2025 , Edited by admin on Mon Mar 31 23:01:36 GMT 2025

PRIMARY

Related Record Type Details


					Q7RNT1G37V

THEOBROMA GRANDIFLORUM SEED

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

Theograndin I showed low antioxidant activity (IC50 = 341.1 uM) in the DPPH free-radical assay and displayed weak cytotoxicity in the HCT-116 and SW-480 human colon cancer cell lines with IC50 values of 205 and 164 uM, respectively.

Amount: