Fatsicarpain A
기본 정보
- CAS
1318005-59-2- 표준 SMILES
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]2CC[C@]13C- InChIKey
ZMKQRHHJEZOFLT-KFYXPMKRSA-N- 분자식
- C30H46O4
- 평균 분자량
- 470.7 g/mol
- 단동위원소 질량
- 470.33960994
개요
Fatsicarpain A is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by hydroxy groups at positions 3 and 23 and a carboxy group at position 28 (the 3alpha stereoisomer). Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an antibacterial agent, an anti-HBV agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
이름 및 식별자
- 우선 이름
- Fatsicarpain A
- IUPAC
- (4aS,6aR,6aS,6bR,8aR,9R,10R,12aS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
이름 및 동의어
fatsicarpain ACHEBI:69216RefChem:921490(4aS,6aR,6aS,6bR,8aR,9R,10R,12aS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acidCHEMBL1823024DTXSID3012050541318005-59-2Q271375553alpha,23-Dihydroxyoleana-11,13(18)-dien-28-oic acidrel-(3alpha)-3,23-dihydroxyoleana-11,13(18)-dien-28-oic acid(3I+/-,4I+/-)-3,23-Dihydroxyoleana-11,13(18)-dien-28-oic acid
데이터베이스 식별자
- CAS
1318005-59-2- PubChem CID
- 53493446
- DTXSID
DTXSID301205054- ChEMBL
CHEMBL1823024- ChEBI
CHEBI:69216- Nikkaji
- J2.973.946C
물성
구조 계산 물성
- XLogP
- 6.3
- 극성 표면적
- 77.8 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 963
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