ALISOL B 23-ACETATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H50O5
Molecular Weight	514.7364
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]1(OC1(C)C)[C@H](C[C@@H](C)C2=C3C[C@H](O)[C@@]4([H])[C@@]5(C)CCC(=O)C(C)(C)[C@]5([H])CC[C@]4(C)[C@@]3(C)CC2)OC(C)=O

InChI

InChIKey=NLOAQXKIIGTTRE-JSWHPQHOSA-N

InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C32H50O5
Molecular Weight	514.7364
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	8 / 9
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Bile acid receptor FXR 31 Target ID: CHEMBL2047 Sources: https://www.ncbi.nlm.nih.gov/pubmed/25278094	Modulator 828

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:04:30 GMT 2023` Edited by `admin` on `Sat Dec 16 08:04:30 GMT 2023`
Record UNII	72Y3NE3ZV8
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ALISOL B 23-ACETATE

Common Name

English

ALISOL B 23-MONOACETATE

Common Name

English

23-O-ACETYLALISOL B

Common Name

English

(1S,3R)-1-((R)-3,3-DIMETHYLOXIRAN-2-YL)-3-((5R,8S,9S,10S,11S,14R)-11-HYDROXY-4,4,8,10,14-PENTAMETHYL-3-OXO-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)BUTYL

Systematic Name

English

(8.ALPHA.,9.BETA.,11.BETA.,14.BETA.,23S,24R)-23-(ACETYLOXY)-24,25-EPOXY-11-HYDROXYDAMMAR-13(17)-EN-3-ONE

Systematic Name

English

1-(3,3-DIMETHYLOXIRAN-2-YL)-3-((8S,9S,10S,14R)-11-HYDROXY-4,4,8,10,14-PENTAMETHYL-3-OXO-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)BUTYL ACETATE

Systematic Name

English

8.ALPHA.,9.BETA.,14.BETA.-DAMMAR-13(17)-EN-3-ONE, 24,25-EPOXY-11.BETA.,23-DIHYDROXY-, 23-ACETATE, (23S,24R)-

Systematic Name

English

ALISOL B MONOACETATE

Common Name

English

DAMMAR-13(17)-EN-3-ONE, 23-(ACETYLOXY)-24,25-EPOXY-11-HYDROXY-, (8.ALPHA.,9.BETA.,11.BETA.,14.BETA.,23S,24R)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

14036811

Created by admin on Sat Dec 16 08:04:30 GMT 2023 , Edited by admin on Sat Dec 16 08:04:30 GMT 2023

PRIMARY

CAS

26575-95-1

Created by admin on Sat Dec 16 08:04:30 GMT 2023 , Edited by admin on Sat Dec 16 08:04:30 GMT 2023

PRIMARY

FDA UNII

72Y3NE3ZV8

Created by admin on Sat Dec 16 08:04:30 GMT 2023 , Edited by admin on Sat Dec 16 08:04:30 GMT 2023

PRIMARY

EPA CompTox

DTXSID60949421

Created by admin on Sat Dec 16 08:04:30 GMT 2023 , Edited by admin on Sat Dec 16 08:04:30 GMT 2023

PRIMARY

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ALISMA PLANTAGO-AQUATICA SUBSP. ORIENTALE ROOT

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

Alisol C 23-acetate, alisol F, alisol B and alisol B 23-acetate were isolated from Rhizoma Alismatis.

Amount: