콜로사이드D
Unii-4N5Z068gaz
기본 정보
- CAS
12672-45-6- 표준 SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O- InChIKey
UEHILKCNLIKLEV-QPMMERAHSA-N- 분자식
- C53H86O22
- 평균 분자량
- 1,075.2 g/mol
- 단동위원소 질량
- 1,074.56107437
개요
Cauloside D has been reported in Caulophyllum thalictroides, Pulsatilla campanella, and other organisms with data available.
이름 및 식별자
- 우선 이름
- Unii-4N5Z068gaz
- IUPAC
- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- 현지명
- 콜로사이드D
- 영어명
- Cauloside D
- 분자식
- C53H86O22
- 분자량
- 1075.25
이름 및 동의어
UNII-4N5Z068GAZHEDERASAPONIN DHEDEROSIDE GTAUROSIDE G1TAUROSIDE ST-G1SAPONIN K10orb1309871AKOS040732721DA-51619T106896-Deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[3beta-(alpha-L-arabinopyranosyloxy)-23-hydroxy-28-oxo-18alpha-olean-12-en-28-yl]-beta-D-glucopyranoseOLEAN-12-EN-28-OIC ACID, 3-(.ALPHA.-L-ARABINOPYRANOSYLOXY)-23-HYDROXY-, O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.,4.ALPHA.)-
이름 더 보기
콜로사이드DCauloside DPericarpsaponin PJ3Cauloside D, 10 mM in DMSOinhibit,Inhibitor,Cauloside D3β-(α-L-Arabinopyranosyloxy)-23-hydroxyolean-12-en-28-oic acid 6-O-[4-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]-β-D-glucopyranosyl esterOlean-12-en-28-oic acid, 3-(α-L-arabinopyranosyloxy)-23-hydroxy-, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester, (3β,4α,18α)-
물성
구조 계산 물성
- XLogP
- -0.9
- 극성 표면적
- 354 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 75
- 형식 전하
- 0
- 복잡도
- 2,060
물리화학적 성질
- 밀도
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.5 · 12.50±0.70(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
화학 및 산업
추가 설명
정의ChEBI: A triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus.
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