기본 정보
- CAS
25279-67-8- 표준 SMILES
CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@@]21C- InChIKey
XXIKKMLIDXLAIK-RFKFVWFBSA-N- 분자식
- C28H36O4
- 평균 분자량
- 436.6 g/mol
- 단동위원소 질량
- 436.26135963
개요
Azadirone is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by an oxo group at position 3, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antiplasmodial and antineoplastic activities. It has a role as an antineoplastic agent, an antiplasmodial drug and a plant metabolite. It is a member of furans, a tetracyclic triterpenoid, a cyclic terpene ketone, a limonoid and an acetate ester.
이름 및 식별자
- 우선 이름
- Azadirone
- IUPAC
- [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
이름 및 동의어
Azadirone25279-67-8CHEBI:76293DTXSID501036746((5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-7-yl) acetate[(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetateRefChem:115928DTXCID701520836SCHEMBL2145948CHEMBL1215753GLXC-04069Q27145858
이름 더 보기
(5alpha,7alpha,13alpha,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3-oxoandrosta-1,14-dien-7-yl acetate(5alpha,7alpha,13alpha,17alpha)-7-(acetyloxy)-21,23-epoxy-4,4,8-trimethyl-24- norchola-1,14,20,22-tetraen-3-one
데이터베이스 식별자
- CAS
25279-67-8- PubChem CID
- 10906239
- DTXSID
DTXSID501036746- ChEMBL
CHEMBL1215753- ChEBI
CHEBI:76293- Nikkaji
- J17.032A
물성
구조 계산 물성
- XLogP
- 5.7
- 극성 표면적
- 56.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 899
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