Clethroidoside E
기본 정보
- CAS
1335200-68-4- 표준 SMILES
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
KEJKWEZYXBTIOG-AAALSCGBSA-N- 분자식
- C55H90O22
- 평균 분자량
- 1,103.3 g/mol
- 단동위원소 질량
- 1,102.59237449
개요
Clethroidoside E is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a secondary alcohol, a cyclic ether, an acetate ester, a triterpenoid saponin, a tetrasaccharide derivative and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.
이름 및 식별자
- 우선 이름
- Clethroidoside E
- IUPAC
- [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
이름 및 동의어
Clethroidoside ECHEMBL1927850CHEBI:69605DTXSID3010993141335200-68-4Q27137948(3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl 6-O-acetyl-beta-D-glucopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside(3I(2),16I+/-)-13,28-Epoxy-16-hydroxyoleanan-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-glucopyranosyl-(1a4)-O-[6-O-acetyl-I(2)-D-glucopyranosyl-(1a2)]-I+/--L-arabinopyranoside3-O-beta-D-6-acetylglucopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-3beta,16alpha-dihydroxyoleanane
데이터베이스 식별자
- CAS
1335200-68-4- PubChem CID
- 56598063
- DTXSID
DTXSID301099314- ChEMBL
CHEMBL1927850- ChEBI
CHEBI:69605- Nikkaji
- J2.999.495A
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 332 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 77
- 형식 전하
- 0
- 복잡도
- 2,120
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