기본 정보
- CAS
6875-16-7- 표준 SMILES
C[C@]12CC[C@H](O)C[C@H]1C[C@@H]1O[C@]13[C@@H]2CC[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@]31O- InChIKey
XHBYSYUHABSUKR-IZFNFCPSSA-N- 분자식
- C23H32O5
- 평균 분자량
- 388.5 g/mol
- 단동위원소 질량
- 388.22497412
개요
Tanghinigenin is a member of the class of cardenolides that is 7,8-epoxycard-20(22)-enolide substituted by hydroxy groups at positions 3 and 14 (the 3beta,5beta,7beta stereoisomer). It has a role as a metabolite and an antineoplastic agent. It is an epoxy steroid, a tertiary alcohol, a secondary alcohol, a 3beta-hydroxy steroid, a 14beta-hydroxy steroid and a member of cardenolides.
이름 및 식별자
- 우선 이름
- (3beta,5beta,7beta)-7,8-Epoxy-3,14-dihydroxycard-20(22)-enolide
- IUPAC
- 3-[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-7,18-dihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
이름 및 동의어
Tanghinigenin6875-16-7017864RK78CHEBI:746333-[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-7,18-dihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one3-((1R,3S,5S,7S,10S,11R,14R,15R,18R)-7,18-dihydroxy-10,14-dimethyl-2-oxapentacyclo(9.7.0.01,3.05,10.014,18)octadecan-15-yl)-2H-furan-5-oneRefChem:1050194(3beta,5beta,7beta)-7,8-Epoxy-3,14-dihydroxycard-20(22)-enolideUNII-017864RK78TANGHINIGENIN [MI]SCHEMBL50020337-beta,8-Epoxy-3-beta,14-dihydroxy-5-beta-card-20(22)-enolide
이름 더 보기
Card-20(22)-enolide, 7,8-epoxy-3,14-dihydroxy-, (3.beta.,5.beta.,7.beta.)-3beta,14-dihydroxy-5beta,7beta-7,8-epoxycard-20(22)-enolide(3beta,5beta,7alpha)-3,14-dihydroxy-7,8-epoxycard-20(22)-enolide5-beta-CARD-20(22)-ENOLIDE, 7-beta,8-EPOXY-3-beta,14-DIHYDROXY-Card-2o(22)-enolide, 7,8-epoxy-3,14-dihydroxy-, (3beta,5beta,7beta)-7.BETA.,8-EPOXY-3.BETA.,14-DIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDECard-20(22)-enolide, 7,8-epoxy-3,14-dihydroxy-, (3-beta,5-beta,7-beta)-
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 79.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 777
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