Name: Meliantriol
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212717100
Cas No:25278-95-9
常用名:Meliantriol
IUPAC:(1S)-1-[(2R,4S,5R)-4-[(1S,3aS,5aR,7S,9aR,9bR,11aS)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-5-hydroxyoxolan-2-yl]-2-methylpropane-1,2-diol
IUPAC:(1S)-1-[(2R,4S,5R)-4-[(1S,3aS,5aR,7S,9aR,9bR,11aS)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-5-hydroxyoxolan-2-yl]-2-methylpropane-1,2-diol
InChI key:IKJQENAHDRKFKL-JJDPDEBESA-N

分子式:C30H50O5
分子量:490.725
氢键供体数 (HBD):4
氢键受体数 (HBA):5
LogP:3.859392
SMILES:[H][C@]12CC[C@@]3(C)[C@@H](CC[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)[C@@H]1C[C@@H](O[C@H]1O)[C@H](O)C(C)(C)O |c:13|
SMILES:[H][C@]12CC[C@@]3(C)[C@@H](CC[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)[C@@H]1C[C@@H](O[C@H]1O)[C@H](O)C(C)(C)O |c:13|

Meliantriol is an active compound in Azadirachta indica (Neem). It can bind to PBP2A and PVL toxin with the binding energies of -6.02 kcal/mol and -8.94 kcal/mol, respectively.

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