Benzo(d)xanthen-12-ol, 1,2,3,4,4a,5,6,7,7a,8-decahydro-9-methoxy-4,4,7,7a-tetramethyl-, (4aS,7S,7aR,13aS)-
基本情報
- CAS
136978-48-8- 標準SMILES
COc1ccc(O)c2c1C[C@]1(C)[C@@H](C)CC[C@H]3C(C)(C)CCC[C@]31O2- InChIKey
AHDRBWCUVQGBTR-DNEUNLEDSA-N- 分子式
- C22H32O3
- 平均分子量
- 344.5 g/mol
- 単同位体質量
- 344.23514488
概要
Strongylin A is a sesquiterpenoid that is 1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthene substituted by a hydroxy group at position 12, methyl groups at positions 4, 4, 7 and 7a and a methoxy group at position 9 (the 4aS,7S,7aR,13aS stereoisomer). Isolated from Strongylophora hartmani, it exhibits activity against the influenza virus. It has a role as a metabolite, an antineoplastic agent and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a sesquiterpenoid, a member of phenols, an aromatic ether and an organic heterotetracyclic compound.
名称と識別子
- 優先名称
- Benzo(d)xanthen-12-ol, 1,2,3,4,4a,5,6,7,7a,8-decahydro-9-methoxy-4,4,7,7a-tetramethyl-, (4aS,7S,7aR,13aS)-
- IUPAC
- (1S,10R,11S,14S)-7-methoxy-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-trien-4-ol
名称と別名
Strongylin ACHEBI:66526(1S,10R,11S,14S)-7-methoxy-10,11,15,15-tetramethyl-2-oxatetracyclo(8.8.0.01,14.03,8)octadeca-3,5,7-trien-4-ol(1S,10R,11S,14S)-7-methoxy-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-trien-4-olRefChem:186053Benzo(d)xanthen-12-ol, 1,2,3,4,4a,5,6,7,7a,8-decahydro-9-methoxy-4,4,7,7a-tetramethyl-, (4aS-(4aalpha,7beta,7abeta,13aR*))-Benzo(d)xanthen-12-ol, 1,2,3,4,4a,5,6,7,7a,8-decahydro-9-methoxy-4,4,7,7a-tetramethyl-, (4aS,7S,7aR,13aS)-136978-48-8CHEMBL490779SCHEMBL31536139Q27135133(4aS,7S,7aR,13aS)-9-Methoxy-4,4,7,7a-tetramethyl-1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthen-12-ol
データベース識別子
- CAS
136978-48-8- PubChem CID
- 9928112
- ChEMBL
CHEMBL490779- ChEBI
CHEBI:66526- Nikkaji
- J3.204.686J
物性
構造計算による物性
- XLogP
- 6
- 極性表面積
- 38.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 517
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