Name: Isoapoptolidin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214322081
Cas No:476647-30-0
常用名:Isoapoptolidin
IUPAC:(3Z,5E,7E,9R,10R,11E,13E,17S,18S,20S,21S)-10-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-21-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-{[(2R,4S,5S,6S)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
IUPAC:(3Z,5E,7E,9R,10R,11E,13E,17S,18S,20S,21S)-10-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-21-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-{[(2R,4S,5S,6S)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
InChI key:BGIXVQPJBLGABA-WPPMGMLFSA-N

分子式:C58H96O21
分子量:1129.385
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(OC(=O)\C(C)=C/C(/C)=C/C(/C)=C/[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]2O)\C=C\C(\C)=C\CC[C@H](O)[C@H](C[C@@H]1O)OC)[C@]1(O)O[C@H](C[C@H](COC)O[C@H]2C[C@](C)(O)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@H](C)O2)[C@H](C)[C@H](O)[C@H]1C |c:6,t:9,12,30,33|
SMILES:[H][C@]1(OC(=O)\C(C)=C/C(/C)=C/C(/C)=C/[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]2O)\C=C\C(\C)=C\CC[C@H](O)[C@H](C[C@@H]1O)OC)[C@]1(O)O[C@H](C[C@H](COC)O[C@H]2C[C@](C)(O)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@H](C)O2)[C@H](C)[C@H](O)[C@H]1C |c:6,t:9,12,30,33|

Isoapoptolidin is a stable derivative of apoptolidin that demonstrates 10-fold reduced F1FO-ATP synthase inhibitory activity compared to apoptolidin (IC50s = 17 and 0.7 μM, respectively).

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