基本情報
- CAS
359844-70-5- 標準SMILES
CC(=O)OC[C@]12Oc3ccc(-c4ccc(O)c5c4O[C@@]4(COC(C)=O)C(=C5O)C(=O)C[C@@H](C)[C@H]4OC(C)=O)c(O)c3C(O)=C1C(=O)C[C@@H](C)[C@H]2OC(C)=O- InChIKey
RWPGIQJRECCQEK-ACMZUNAXSA-N- 分子式
- C38H38O16
- 平均分子量
- 750.7 g/mol
- 単同位体質量
- 750.21598512
概要
Phomoxanthone B is a member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has a role as a metabolite, an antitubercular agent, an antineoplastic agent and an antimalarial. It is a member of phenols, an acetate ester, a member of xanthones and a biaryl.
名称と識別子
- 優先名称
- Phomoxanthone B
- IUPAC
- [(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
名称と別名
Phomoxanthone BCHEMBL511092CHEBI:66750DTXSID101336289Q27135374(5R*,5'R*,6R*,6'R*,10aR*,10a'R*)-10a,10a'-bis[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,4'-bixanthene-5,5'-diyl diacetate[(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate359844-70-5rel-[(5R,5'R,6R,6'R,10aR,10a'R)-5,5'-Diacetoxy-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',6,6',7,7',9,9'-octahydro-10aH,10a'H-2,4'-bixanthene-10a,10a'-diyl]bis(methylene) diacetate
データベース識別子
- CAS
359844-70-5- PubChem CID
- 10033009
- DTXSID
DTXSID101336289- ChEMBL
CHEMBL511092- ChEBI
CHEBI:66750- Nikkaji
- J1.615.434B
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 239 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 16
- 回転可能結合数
- 11
- 重原子数
- 54
- 形式電荷
- 0
- 複雑度
- 1,660
関連反応
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