AJUGARIN-I

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C24H34O7
Molecular Weight	434.5226
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]12CCC[C@]3(CO3)[C@]1(COC(C)=O)[C@H](C[C@@H](C)[C@]2(C)CCC4=CC(=O)OC4)OC(C)=O

InChI

InChIKey=RNYBNBANBCQZON-PGQNDPHJSA-N

InChI=1S/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3/t15-,19-,20+,22+,23+,24+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C24H34O7
Molecular Weight	434.5226
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

PubMed

Title	Date	PubMed
Antimycobacterial ergosterol-5,8-endoperoxide from Ajuga remota.	1999 Dec	10630115

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:29:52 GMT 2023` Edited by `admin` on `Sat Dec 16 08:29:52 GMT 2023`
Record UNII	29UW6AH176
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

AJUGARIN-I

Common Name

English

(1R-(1.ALPHA.,4A.BETA.,5.BETA.,6.ALPHA.,8.ALPHA.,8A.ALPHA.))-4-(2-(8-(ACETYLOXY)-8A-((ACETYLOXY)METHYL)OCTAHYDRO-5,6-DIMETHYLSPIRO(NAPHTHALENE-1(2H),2'-OXIRAN)-5-YL)ETHYL)-2(5H)FURANONE

Systematic Name

English

AJUGARIN-I [MI]

Common Name

English

2(5H)-FURANONE, 4-(2-((1R,4AR,5S,6R,8S,8AR)-8-(ACETYLOXY)-8A-((ACETYLOXY)METHYL)OCTAHYDRO-5,6-DIMETHYLSPIRO(NAPHTHALENE-1(2H),2'-OXIRAN)-5-YL)ETHYL)-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID40978198