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
Cardiac glycosides from Yellow Oleander (Thevetia peruviana) seeds.	2012 Mar	22196940
Cardiac Glycosides from the Seeds of Thevetia peruviana.	2016 Jan 22	26714048

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