2-O-caffeoyl maslinic acid
기본 정보
- 표준 SMILES
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)/C=C/c6ccc(O)c(O)c6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
KTFAOIPNIQQKGY-JNMJKHHHSA-N- 분자식
- C39H54O7
- 평균 분자량
- 634.8 g/mol
- 단동위원소 질량
- 634.38695407
개요
2-O-caffeoyl maslinic acid is a pentacyclic triterpenoid that is the 2-O-caffeoyl derivative of maslinic acid. It is isolated from the branch barks of Hippophae rhamnoides and acts as a radical scavenger. It has a role as a metabolite and a radical scavenger. It is a pentacyclic triterpenoid, a member of catechols, a hydroxy monocarboxylic acid and a cinnamate ester. It is functionally related to a trans-caffeic acid and a maslinic acid. It derives from a hydride of an oleanane.
이름 및 식별자
- 우선 이름
- 2-O-caffeoyl maslinic acid
- IUPAC
- (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
이름 및 동의어
2-O-caffeoyl maslinic acidCHEBI:65547(2alpha,3beta)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxyolean-12-en-28-oic acid(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(2alpha,3beta)-2-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-3-hydroxyolean-12-en-28-oic acid(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid2-O-Caffeoyl maslinateRefChem:88806CHEMBL4126277Q27134000
데이터베이스 식별자
- ChEMBL
CHEMBL4126277- ChEBI
CHEBI:65547- Nikkaji
- J2.402.815A
물성
구조 계산 물성
- XLogP
- 8.5
- 극성 표면적
- 124 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 1,300
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