6beta,16beta-Diacetoxy-25-hydroxy-3,7-dioxy-29-nordammara-1,17(20)-dien-21-oic acid
基本情報
- CAS
1031727-36-2- 標準SMILES
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCCC(C)(C)O)C(=O)O- InChIKey
WLRJWQXWJBEULT-GAZAAFLYSA-N- 分子式
- C33H46O9
- 平均分子量
- 586.7 g/mol
- 単同位体質量
- 586.31418304
概要
6beta,16beta-diacetoxy-25-hydroxy-3,7-dioxy-29-nordammara-1,17(20)-dien-21-oic acid is a tetracyclic triterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetoxy groups at positions 6 and 16, a carboxy group at position 21, a hydroxy group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a 3-oxo-Delta(1) steroid, a tertiary alcohol, a tetracyclic triterpenoid, an oxo monocarboxylic acid, a cyclic ketone, an acetate ester and an alpha,beta-unsaturated monocarboxylic acid.
名称と識別子
- 優先名称
- 6beta,16beta-Diacetoxy-25-hydroxy-3,7-dioxy-29-nordammara-1,17(20)-dien-21-oic acid
- IUPAC
- (2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-hydroxy-6-methylheptanoic acid
名称と別名
6beta,16beta-diacetoxy-25-hydroxy-3,7-dioxy-29-nordammara-1,17(20)-dien-21-oic acid(2Z)-2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-bis(acetyloxy)-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-hydroxy-6-methylheptanoic acid(4S,5S,6S,8S,9S,10R,13R,14S,16S,17Z)-6,16-diacetoxy-25-hydroxy-3,7-dioxy-29-nordammara-1,17(20)-dien-21-oic acidCHEMBL501588CHEBI:65752DTXSID4011025781031727-36-2Q27134234(2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-hydroxy-6-methylheptanoic acid(4I+/-,5I+/-,6I(2),8I+/-,9I(2),13I+/-,14I(2),16I(2),17Z)-6,16-Bis(acetyloxy)-25-hydroxy-4,8,14-trimethyl-3,7-dioxo-18-norcholesta-1,17(20)-dien-21-oic acid(4S,5S,6S,8S,9S,10R,13R,14S,16S,17Z)-6,16-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-dien-21-oic acid
データベース識別子
- CAS
1031727-36-2- PubChem CID
- 24896932
- DTXSID
DTXSID401102578- ChEMBL
物性
構造計算による物性
- XLogP
- 3.8
- 極性表面積
- 144 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 9
- 回転可能結合数
- 9
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 1,260
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