Saponin D, hupehensis

HCID 192586CAS 152464-75-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(C)C(O)C(OC9OCC(O)C(OC%10OC(CO)C(O)C(O)C%10O)C9O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChIKey: ZOOKJZBDACIZLI-UHFFFAOYSA-N
分子式: C70H114O34
平均分子量: 1,499.6 g/mol

概要

Saponin D, hupehensis has been reported in Anemone hupehensis with data available.

名称と識別子

優先名称: Saponin D, hupehensis
IUPAC: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[3-[4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
英語名: saponin D, hupehensis
分子式: C70H114O34
分子量: 1499.63

名称と別名

Saponin D, hupehensisHupehensis saponin D152464-75-0RefChem:181261(6-((3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl) 10-(3-(4-(3,5-dihydroxy-4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate3-O-beta-D-glucopyranosyl(1-->3)-beta-D-ribopyranosyl(1-->3)-alpha-L-rhamnopyranosyl(1-->2)-alpha-L-arabinopyranosyl-oleanolic acid-28-O-alpha-L-rhamnopyranosyl(1-->4)-beta-D-glucopyranosyl (1-->6)-beta-D-glucopyranoside3-O-Glucopyranosyl-1-3-ribopyranosyl-1-3-rhamnopyranosyl-1-2arabinopyranosyloleanolic acid 28-O-rhamnopyranosyl-1-4-glucosypyranosyl-1-6-glucopyranosideOlean-12-en-28-oic acid, 3-[(O-β-D-glucopyranosyl-(1→3)-O-β-D-ribopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester, (3β)-

データベース識別子

CAS: 152464-75-0
PubChem CID: 192586

物性

構造計算による物性

XLogP: -3.9
極性表面積: 531 Å²
水素結合供与体数: 19
水素結合受容体数: 34
回転可能結合数: 18
重原子数: 104
形式電荷: 0
複雑度: 2,950

物理化学的性質

比重(密度): 1.53 · 1.53±0.1 g/cm3(Predicted)
酸解離定数(Pka): 12.5 · 12.50±0.70(Predicted)