3alpha,6alpha-Epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide
기본 정보
- 표준 SMILES
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@H]6CC(=O)[C@](C)([C@H]4CC[C@]23C)[C@@]5(O)[C@H]6O)C1- InChIKey
YXNFYOIERQXPKC-UXAIKDGVSA-N- 분자식
- C28H40O7
- 평균 분자량
- 488.6 g/mol
- 단동위원소 질량
- 488.27740362
개요
3alpha,6alpha-epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide is a withanolide that is 3,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 5 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a primary alcohol, a delta-lactone, a secondary alcohol, a cyclic ether, a 27-hydroxy steroid, a 5beta-hydroxy steroid, an ergostanoid, a 4-hydroxy steroid and a withanolide.
이름 및 식별자
- 우선 이름
- 3alpha,6alpha-Epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide
- IUPAC
- (1S,3S,4S,7R,8S,11S,12R,15R,16S,17R)-16,17-dihydroxy-7-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-one
이름 및 동의어
CHEBI:691253alpha,6alpha-epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide(1S,3S,4S,7R,8S,11S,12R,15R,16S,17R)-16,17-dihydroxy-7-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-one(3alpha,4beta,5beta,6alpha,22R)-4,5,27-trihydroxy-3,6:22,26-diepoxyergost-24-ene-1,26-dione(1S,3S,4S,7R,8S,11S,12R,15R,16S,17R)-16,17-dihydroxy-7-((1S)-1-((2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-8,12-dimethyl-18-oxapentacyclo(13.2.1.03,11.04,8.012,17)octadecan-13-oneRefChem:95566CHEMBL1934586LMST01160025Q27137465(20S,22R)-3a,6a-epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide
데이터베이스 식별자
- ChEMBL
CHEMBL1934586- ChEBI
CHEBI:69125- Nikkaji
- J1.712.382C
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 990
실험 및 물리화학적 성질
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Withanolides and derivatives [ST0116]
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