Name: Amycolatopsin B
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214321725
Cas No:2209112-97-8
常用名:Amycolatopsin B
IUPAC:(3E,5E,7E,11Z,13E,15E)-20-[(1R)-1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
IUPAC:(3E,5E,7E,11Z,13E,15E)-20-[(1R)-1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
InChI key:RXEUEJKMIIQASU-ZEKJLJCESA-N

分子式:C60H98O22
分子量:1171.422
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:COCCC[C@H]1O[C@@](O)([C@H](C)C2CC(OC)C(O)\C=C(/C)\C=C(/C)\C=C(C)/C(O[C@H]3O[C@H](C)[C@@H](OC)[C@H](O)[C@H]3O)C(C)\C=C(/C)\C=C(\OC)/C=C(C)/C(=O)O2)[C@H](OC)[C@@H](O)[C@]1(C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 |c:18,21,43,50,t:24,46|
SMILES:COCCC[C@H]1O[C@@](O)([C@H](C)C2CC(OC)C(O)\C=C(/C)\C=C(/C)\C=C(C)/C(O[C@H]3O[C@H](C)[C@@H](OC)[C@H](O)[C@H]3O)C(C)\C=C(/C)\C=C(\OC)/C=C(C)/C(=O)O2)[C@H](OC)[C@@H](O)[C@]1(C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 |c:18,21,43,50,t:24,46|

Amycolatopsin B is a bacterial metabolite originally isolated fromAmycolatopsisthat has anticancer activity.1It is cytotoxic to NCI H460 lung and SW620 colon cancer cells (IC50s = 0.28 and 0.14 μM, respectively).

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