基本情報
- CAS
118853-45-5- 標準SMILES
CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1- InChIKey
WKCJIGSUKSPCKI-WNXUODGFSA-N- 分子式
- C34H48O11
- 平均分子量
- 632.7 g/mol
- 単同位体質量
- 632.31966234
概要
Sitoindoside IX is a withanolide saponin that consists of withaferin A attached to a beta-D-glucopyranosyl residue at position 27 via a glycosidic linkage. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an epoxy steroid, a delta-lactone, a beta-D-glucoside, a secondary alcohol, an ergostanoid, an enone, a 4-hydroxy steroid, a monosaccharide derivative and a withanolide saponin. It is functionally related to a withaferin A.
名称と識別子
- 優先名称
- Sitoindoside Ix
- IUPAC
- (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
名称と別名
Sitoindoside IX118853-45-5CHEBI:69119(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-((1S)-1-((2R)-4-methyl-6-oxo-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-2,3-dihydropyran-2-yl)ethyl)-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-oneRefChem:183254CHEMBL1934467SCHEMBL29478080DTXSID6092279427-O-beta-D-glucopyranosylwithaferin AQ271374604-Hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl hexopyranoside
名称をさらに表示
(22R)-4beta-Hydroxy-1,26-dioxo-5beta,6beta-5,6:22,26-diepoxyergosta-2,24-dien-27-yl beta-D-glucopyranoside(4beta,5beta,6beta,22R)-4-hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl beta-D-glucopyranosideErgosta-2,24-dien-26-oic acid, 5,6-epoxy-27-(beta-D-glucopyranosyloxy)-4,22-dihydroxy-1-oxo-, delta-lactone, (4beta,5beta,6beta,22R)-
データベース識別子
- CAS
118853-45-5- PubChem CID
- 189586
- DTXSID
DTXSID60922794- ChEMBL
CHEMBL1934467- ChEBI
CHEBI:69119- Nikkaji
- J1.203.622A
物性
構造計算による物性
- XLogP
- 1.7
- 極性表面積
- 176 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 11
- 回転可能結合数
- 6
- 重原子数
- 45
- 形式電荷
- 0
- 複雑度
- 1,300
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