(1beta,3beta,13alpha)-1-Hydroxy-3-((4-hydroxybenzoyl)oxy)-13-methyl-27-norolean-14-en-28-oic acid
基本情報
- CAS
155510-77-3- 標準SMILES
CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)c6ccc(O)cc6)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1- InChIKey
VGODRAUARQJBJM-FCWPOGGHSA-N- 分子式
- C37H52O6
- 平均分子量
- 592.8 g/mol
- 単同位体質量
- 592.37638937
概要
1beta-hydroxymaprounic acid 3-p-hydroxybenzoate is a pentacyclic triterpenoid that is the benzoate ester obtained by the condensation of the 3-hydroxy group of 1beta-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits inhibitory activity against HIV-1 reverse transcriptase. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a benzoate ester. It is functionally related to a 4-hydroxybenzoic acid and a maprounic acid.
名称と識別子
- 優先名称
- (1beta,3beta,13alpha)-1-Hydroxy-3-((4-hydroxybenzoyl)oxy)-13-methyl-27-norolean-14-en-28-oic acid
- IUPAC
- (4aS,6aS,6bR,8aS,10S,12R,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
- 英語名
- 1-hydroxymaprounic 3-p-hydroxybenzoate
- 分子式
- C37H52O6
- 分子量
- 592.81
名称と別名
Hobz-ohmap155510-77-31-Hydroxymaprounic 3-p-hydroxybenzoate1-Hydroxy-3-((4-hydroxybenzoyl)oxy)-D-friedoolean-14-en-28-oic acid (1beta,3beta)-RefChem:905679(1beta,3beta,13alpha)-1-Hydroxy-3-((4-hydroxybenzoyl)oxy)-13-methyl-27-norolean-14-en-28-oic acidCHEMBL449431CHEBI:666711beta-hydroxymaprounic acid 3-p-hydroxybenzoate(4aS,6bR,8aS,10S,12R,12aR,12bS,14aS,14bS)-12-hydroxy-10-[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicene-4a(2H)-carboxylic acidNSC692256D-Friedoolean-14-en-28-oic acid, 1-hydroxy-3-((4-hydroxybenzoyl)oxy)-, (1beta,3beta)-
名称をさらに表示
27-Norolean-14-en-28-oic acid, 1-hydroxy-3-[(4-hydroxybenzoyl)oxy]-13-methyl-, (1β,3β,13α)-
(4aS,6aS,6bR,8aS,10S,12R,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acidDTXSID20935224BDBM50478511NSC-69225612-Hydroxy-10-[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicene-4a(2H)-carboxylic acid
物性
構造計算による物性
- XLogP
- 8.7
- 極性表面積
- 104 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 6
- 回転可能結合数
- 4
- 重原子数
- 43
- 形式電荷
- 0
- 複雑度
- 1,180
化学と産業
補足説明
定義ChEBI: A pentacyclic triterpenoid that is the benzoate ester obtained by the condensation of the 3-hydroxy group of 1beta-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits inhibitory activity against HIV-1 reverse transcriptase.
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