(16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside
基本情報
- CAS
1345690-55-2- 標準SMILES
CC1(C)C[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@H]3[C@@](C)(O)[C@]2(O)O1- InChIKey
ANFGZMJFIDODOI-JOWNWPMHSA-N- 分子式
- C36H52O13
- 平均分子量
- 692.8 g/mol
- 単同位体質量
- 692.34079171
概要
(16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a triterpenoid saponin, a monosaccharide derivative and a hexacyclic triterpenoid.
名称と識別子
- 優先名称
- (16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside
- IUPAC
- (1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione
名称と別名
CHEMBL1923781(16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranosideCHEBI:68908DTXSID901099974BDBM503589661345690-55-2Q27137263(4aR,4bR,6aR,6bR,7R,7aS,10aS,11aR,12aS,12bS)-7,7a,10a-trihydroxy-1,1,4b,6a,7,9,9,12a-octamethyl-2,5-dioxo-1,2,4a,4b,5,6,6a,6b,7,7a,9,10,10a,11a,12,12a,12b,13-octadecahydrofuro[3,2-b]naphtho[2',1':4,5]indeno[1,2-e]pyran-3-yl beta-D-glucopyranoside19-Norlanosta-1,5-diene-3,11,22,23-tetrone, 2-(I(2)-D-glucopyranosyloxy)-16,20,25-trihydroxy-9-methyl-, cyclic 22,25:23,16-dihemiacetal, (9I(2),10I+/-,16I+/-,22S,23S)-
データベース識別子
- CAS
1345690-55-2- PubChem CID
- 56655720
- DTXSID
DTXSID901099974- ChEMBL
CHEMBL1923781- ChEBI
CHEBI:68908- Nikkaji
- J3.008.046G
物性
構造計算による物性
- XLogP
- -0.1
- 極性表面積
- 213 Ų
- 水素結合供与体数
- 7
- 水素結合受容体数
- 13
- 回転可能結合数
- 3
- 重原子数
- 49
- 形式電荷
- 0
- 複雑度
- 1,540
関連反応
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