THEVETIN B

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C42H66O18
Molecular Weight	858.9626
Optical Activity	UNSPECIFIED
Defined Stereocenters	23 / 23
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5)[C@@]1(C)CC[C@@H](C2)O[C@]6([H])O[C@@H](C)[C@H](O[C@]7([H])O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](OC)[C@@H]6O

InChI

InChIKey=GZVMBXDQUQRICT-RCGIHWJFSA-N

InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C42H66O18
Molecular Weight	858.9626
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	23 / 23
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
cell proliferation 28 Target ID: GO:0008283 Sources: https://www.ncbi.nlm.nih.gov/pubmed/26714048	Inhibitor 8297		3.97 µM [IC50]

PubMed

Title	Date	PubMed

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:17:37 GMT 2023` Edited by `admin` on `Sat Dec 16 10:17:37 GMT 2023`
Record UNII	H77H03L5LQ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THEVETIN B

Common Name

English

CARD-20(22)-ENOLIDE, 3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-6-DEOXY-3-O-METHYL-.ALPHA.-L-GLUCOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.)-

Systematic Name

English

(3.BETA.,5.BETA.)-3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-6-DEOXY-3-O-METHYL-.ALPHA.-L-GLUCOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE

Systematic Name

English

Code System Code Type Description

FDA UNII

H77H03L5LQ