Name: Ecteinascidin 770
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212670687
Cas No:114899-80-8
常用名:Ecteinascidin 770
别名:Et-770, Et770, Ecteinascidine 770
IUPAC:(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetate
IUPAC:(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetate
InChI key:BGFXHQYUWCGGLL-QWIBJBKUSA-N

分子式:C40H42N4O10S
分子量:770.85
氢键供体数 (HBD):3
氢键受体数 (HBA):12
LogP:4.306023
SMILES:[H][C@@]12Cc3cc(C)c(OC)c(O)c3[C@@]([H])(N1C)[C@@]1([H])N([C@H]2C#N)[C@@]2([H])COC(=O)[C@]3(CS[C@]1([H])c1c(OC(C)=O)c(C)c4OCOc4c21)NCCc1cc(O)c(OC)cc31 |THB:16:15:12.3.2:20.19.17|
SMILES:[H][C@@]12Cc3cc(C)c(OC)c(O)c3[C@@]([H])(N1C)[C@@]1([H])N([C@H]2C#N)[C@@]2([H])COC(=O)[C@]3(CS[C@]1([H])c1c(OC(C)=O)c(C)c4OCOc4c21)NCCc1cc(O)c(OC)cc31 |THB:16:15:12.3.2:20.19.17|

Ecteinascidin 770能够抑制SARS-CoV-2和Mycobacterium tuberculosis，能够通过RDRP1(RNA-dependent RNA polymerase 1)抑制癌细胞活力。

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