기본 정보
- 표준 SMILES
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
NKURNVCWJJFIBK-VIYGISPWSA-N- 분자식
- C59H94O29
- 평균 분자량
- 1,267.4 g/mol
- 단동위원소 질량
- 1,266.58807699
개요
Dianversicoside G is a monocarboxylic acid, a pentacyclic triterpenoid, a carboxylic ester and a triterpenoid saponin. It has a role as an antineoplastic agent and a plant metabolite. It is functionally related to a gypsogenic acid. It derives from a hydride of an oleanane.
이름 및 식별자
- 우선 이름
- Dianversicoside G
- IUPAC
- (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
이름 및 동의어
DIANVERSICOSIDE GCHEBI:657613-O-alpha-L-arabinopyranosylolean-12-en-23,28-dioic acid 28-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranoside3-O-a-L-Arabinopyranosylolean-12-en-23,28-dioate 28-O-b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl-(1->6)-(b-D-glucopyranosyl-(1->3))-b-D-glucopyranoside3-O-a-L-Arabinopyranosylolean-12-en-23,28-dioate 28-O-b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl-(1->6)-[b-D-glucopyranosyl-(1->3)]-b-D-glucopyranoside3-O-a-L-Arabinopyranosylolean-12-en-23,28-dioic acid 28-O-b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl-(1->6)-(b-D-glucopyranosyl-(1->3))-b-D-glucopyranoside3-O-a-L-Arabinopyranosylolean-12-en-23,28-dioic acid 28-O-b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl-(1->6)-[b-D-glucopyranosyl-(1->3)]-b-D-glucopyranoside3-O-alpha-L-Arabinopyranosylolean-12-en-23,28-dioate 28-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-(beta-D-glucopyranosyl-(1->3))-beta-D-glucopyranoside3-O-alpha-L-Arabinopyranosylolean-12-en-23,28-dioate 28-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranoside3-O-alpha-L-Arabinopyranosylolean-12-en-23,28-dioic acid 28-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-(beta-D-glucopyranosyl-(1->3))-beta-D-glucopyranosideRefChem:132668(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-((2S,3R,4S,5R,6R)-6-(((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxymethyl)-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
이름 더 보기
(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acidCHEMBL558386Q27134246
데이터베이스 식별자
- ChEMBL
CHEMBL558386- ChEBI
CHEBI:65761- Nikkaji
- J2.730.174F
물성
구조 계산 물성
- XLogP
- -2.5
- 극성 표면적
- 470 Ų
- 수소 결합 공여자 수
- 17
- 수소 결합 수용자 수
- 29
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 88
- 형식 전하
- 0
- 복잡도
- 2,490
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