기본 정보
- 표준 SMILES
COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](O)[C@@H]24- InChIKey
YLWQKYSDNGHLAO-PWRINDRCSA-N- 분자식
- C21H26O10
- 평균 분자량
- 438.4 g/mol
- 단동위원소 질량
- 438.15259703
개요
Bruceolide is a quassinoid isolated from Brucea javanica and Brucea sumatrana and has been shown to exhibit antimalarial activity. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a delta-lactone, a methyl ester, a tetrol, an enol, a cyclic ether, an organic heteropentacyclic compound, an enone and a quassinoid.
이름 및 식별자
- 우선 이름
- Bruceolide
- IUPAC
- methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
이름 및 동의어
BRUCEOLIDE25514-28-7NSC 238185methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylateCHEBI:65529Methyl (11beta,12alpha,15beta)-13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxopicras-3-en-21-oatePicras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-methyl (11beta,12alpha,15beta)-3,11,12,15-tetrahydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oatePicras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester,(11beta,12alpha,15beta)-methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-17-carboxylateRefChem:121733CHEMBL140588
이름 더 보기
SCHEMBL30692337DTXSID30948401YLWQKYSDNGHLAO-PWRINDRCSA-NQ27133978Methyl 3,11beta,12alpha,15beta-tetrahydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
데이터베이스 식별자
- CAS
25514-28-7- PubChem CID
- 99531
- DTXSID
DTXSID30948401- ChEMBL
CHEMBL140588- ChEBI
CHEBI:65529- Nikkaji
- J20.267C
물성
구조 계산 물성
- XLogP
- -1.1
- 극성 표면적
- 160 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 927
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