Name: Kalata B7
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT218848375
Cas No:339532-29-5
常用名:Kalata B7
IUPAC:3-[(1R,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,61S,64S,67R,70S,76S,79S,82R,85S,88S)-25-(4-aminobutyl)-31-[(2S)-butan-2-yl]-22-(3-carbamimidamidopropyl)-58-(2-carbamoylethyl)-19-(carbamoylmethyl)-49,61,70,79,85-pentakis[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-64-[(4-hydroxyphenyl)methyl]-40-[(1H-indol-3-yl)methyl]-13,76-bis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93-nonacosaoxo-4-(propan-2-yl)-95,96,99,100,103,104-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-nonacosaazahexacyclo[50.41.4.4^{28,67}.4^{46,82}.0^{7,11}.0^{34,38}]105n-88-yl]propanoic acid
IUPAC:3-[(1R,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,61S,64S,67R,70S,76S,79S,82R,85S,88S)-25-(4-aminobutyl)-31-[(2S)-butan-2-yl]-22-(3-carbamimidamidopropyl)-58-(2-carbamoylethyl)-19-(carbamoylmethyl)-49,61,70,79,85-pentakis[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-64-[(4-hydroxyphenyl)methyl]-40-[(1H-indol-3-yl)methyl]-13,76-bis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93-nonacosaoxo-4-(propan-2-yl)-95,96,99,100,103,104-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-nonacosaazahexacyclo[50.41.4.4^{28,67}.4^{46,82}.0^{7,11}.0^{34,38}]105n-88-yl]propanoic acid
InChI key:HEXLHXLWEPFWNN-OLSWUGEYSA-N

分子式:C128H196N36O40S6
分子量:3071.55
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@]1([H])CSSC[C@]3([H])NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@]([H])(NC(=O)[C@]4([H])CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@]([H])(NC(=O)C(NC2=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc2ccc(O)cc2)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1)[C@@H](C)O)[C@@H](C)O
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@]1([H])CSSC[C@]3([H])NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@]([H])(NC(=O)[C@]4([H])CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@]([H])(NC(=O)C(NC2=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc2ccc(O)cc2)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1)[C@@H](C)O)[C@@H](C)O

Kalata B7, a cyclotide isolated from Oldenlandia affinis DC (Rubiaceae), possesses membrane-permeating capabilities and acts as a partial agonist of oxytocin- and vasopressin V1a-receptors [1] [2].

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