THEOGRANDIN II

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H18O16S
Molecular Weight	558.423
Optical Activity	UNSPECIFIED
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(O)=C(O)C=C4)O[C@@H]([C@@H](O)[C@@H]1OS(O)(=O)=O)C(O)=O

InChI

InChIKey=ZRZNGKWFMIBYEF-DLSLMLROSA-N

InChI=1S/C21H18O16S/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)16(17(13)34-12)35-21-15(28)18(37-38(31,32)33)14(27)19(36-21)20(29)30/h1-5,14-15,18-19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15+,18-,19-,21+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C21H18O16S
Molecular Weight	558.423
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 `Sat Dec 16 10:44:04 UTC 2023` Edited by `admin` on `Sat Dec 16 10:44:04 UTC 2023`
Record UNII	AD5X9U279A
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THEOGRANDIN II

Common Name

English

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

Common Name

English

(2S,3R,4S,5R,6S)-6-(2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXOCHROMEN-8-YL)OXY-3,5-DIHYDROXY-4-SULFOOXYOXANE-2-CARBOXYLIC ACID

Systematic Name

English

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

Common Name

English

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

Systematic Name

English

Code System Code Type Description

FDA UNII

AD5X9U279A

Created by admin on Sat Dec 16 10:44:04 UTC 2023 , Edited by admin on Sat Dec 16 10:44:04 UTC 2023

PRIMARY

CAS

637004-63-8

Created by admin on Sat Dec 16 10:44:04 UTC 2023 , Edited by admin on Sat Dec 16 10:44:04 UTC 2023

PRIMARY

PUBCHEM

11272944

Created by admin on Sat Dec 16 10:44:04 UTC 2023 , Edited by admin on Sat Dec 16 10:44:04 UTC 2023

PRIMARY

Related Record Type Details


					Q7RNT1G37V

THEOBROMA GRANDIFLORUM SEED

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

Theograndin II displayed antioxidant activity (IC50) of 120.2 uM) in the DPPH free-radical assay and cytotoxicity in the HCT-116 and SW-480 human colon cancer cell lines with IC50 values of 143 and 125 uM, respectively.

Amount: