Name: Jatrophane 5
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT214315530
Cas No:210108-89-7
常用名:Jatrophane 5
IUPAC:(2R,3R,3aS,4R,6S,7S,8S,12S,13S,13aR)-2,4,6,13-tetrakis(acetyloxy)-3-(benzoyloxy)-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate
IUPAC:(2R,3R,3aS,4R,6S,7S,8S,12S,13S,13aR)-2,4,6,13-tetrakis(acetyloxy)-3-(benzoyloxy)-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate
InChI key:GLYDSECXZWCLMS-RWMROPJHSA-N

分子式:C41H49NO14
分子量:779.836
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12[C@@H](OC(=O)c3ccccc3)[C@@](C)(C[C@]1(O)[C@@H](OC(C)=O)[C@@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](O)[C@@H](OC(C)=O)C(=C)[C@@H]2OC(C)=O)OC(C)=O |t:26|
SMILES:[H][C@]12[C@@H](OC(=O)c3ccccc3)[C@@](C)(C[C@]1(O)[C@@H](OC(C)=O)[C@@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](O)[C@@H](OC(C)=O)C(=C)[C@@H]2OC(C)=O)OC(C)=O |t:26|

Jatrophane 5 demonstrates the most powerful inhibition of P-gp, higher than R(+)-verapamil and tariquidar in colorectal multi-drug resistant (MDR) cells (DLD1-TxR).

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