(10S,12S,13R)-4-Chloro-6,7,10,11,12,13-hexahydro-5,10,12,13,15,16-hexahydroxy-8-methoxy-2-methyl-3-propyl-2H-(1)benzopyrano(2',3':6,7)naphth(2,1-g)isoquinoline-1,14-dione
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基本情報
- CAS
934464-79-6- 標準SMILES
CCCc1c(Cl)c2c(O)c3c(c(O)c2c(=O)n1C)-c1c(c(OC)c2oc4c(c(=O)c2c1O)[C@@H](O)[C@@H](O)C[C@@H]4O)CC3- InChIKey
NEZGGHIIKFHZCZ-MZFXBISCSA-N- 分子式
- C29H28ClNO10
- 平均分子量
- 586 g/mol
- 単同位体質量
- 585.1401738
名称と識別子
- 優先名称
- (10S,12S,13R)-4-Chloro-6,7,10,11,12,13-hexahydro-5,10,12,13,15,16-hexahydroxy-8-methoxy-2-methyl-3-propyl-2H-(1)benzopyrano(2',3':6,7)naphth(2,1-g)isoquinoline-1,14-dione
- IUPAC
- (19S,21S,22R)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione
- 英語名
- Kibdelone C
- 分子式
- C29H28ClNO10
- 分子量
- 585.99
名称と別名
934464-79-6(10S,12S,13R)-4-Chloro-6,7,10,11,12,13-hexahydro-5,10,12,13,15,16-hexahydroxy-8-methoxy-2-methyl-3-propyl-2H-(1)benzopyrano(2',3':6,7)naphth(2,1-g)isoquinoline-1,14-dione(10S,12S,13R)-4-Chloro-6,7,10,11,12,13-hexahydro-5,10,12,13,15,16-hexahydroxy-8-methoxy-2-methyl-3-propyl-2H-[1]benzopyrano[2',3':6,7]naphth[2,1-g]isoquinoline-1,14-dioneRefChem:204704(19S,21S,22R)-8-chloro-3,10,19,21,22,26-hexahydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione(+)-Kibdelone CC29H28ClNO10orb1693768AKOS040755237HY-121352Kibdelone C2H-[1]Benzopyrano[2',3':6,7]naphth[2,1-g]isoquinoline-1,14-dione, 4-chloro-6,7,10,11,12,13-hexahydro-5,10,12,13,15,16-hexahydroxy-8-methoxy-2-methyl-3-propyl-, (10S,12S,13R)-
データベース識別子
- CAS
934464-79-6- PubChem CID
- 16109693
物性
構造計算による物性補完中
- XLogP
- 2.4
- 極性表面積
- 177 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 10
- 回転可能結合数
- 3
- 重原子数
- 41
- 形式電荷
- 0
- 複雑度
- 1,170
物理化学的性質
- 融点
- 265 · 265-267 °C(Solv: benzene (71-43-2))
- 沸点
- 968.8 · 968.8±65.0 °C(Predicted)
- 比重(密度)
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- DMF: Soluble; DMSO: Soluble; Ethanol: Soluble; Methanol: Soluble
- 外見
- A solid
- 酸解離定数(Pka)
- 6.44 · 6.44±0.70(Predicted)
化学と産業
応用分野
説明Kibdelone C is a member of a family of natural heterocyclic polyketides first isolated from a soil actinomycete, Kibdelosporangium. Kibdelones have been described as having potent and selective cytotoxicity against a panel of human tumor cell lines, and kibdelone C has low nanomolar effectiveness in these assays. Kibdelone C disrupts the actin cytoskeleton without directly binding actin or affecting its polymerization in vitro.
使用Kibdelone C is the major analogue of a potent antitumour complex isolated from Kibdelosporangium sp.. Structurally, kibdelone C is related to lysolipin and albofungin, however no comparative investigation of this class has been reported. The mode of action and pharmacology of the kibdelones has received little attention.
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