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Valyl-respirantin

AlkaPlorer ID: AK063908

Synonym: None

IUPAC Name: N-[(2S,5S,8S,13S,16R,17S)-5-butan-2-yl-2,10,10,16-tetramethyl-8-(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-13-propan-2-yl-1,4,12,15-tetraoxa-7-azacyclooctadec-17-yl]-3-formamido-2-hydroxybenzamide

Structure

SMILES: CCC(C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC(=O)[C@H](C(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O

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InChI: InChI=1S/C36H51N3O13/c1-11-19(6)28-31(44)38-24(15-17(2)3)29(42)36(9,10)35(48)52-27(18(4)5)34(47)49-20(7)25(33(46)50-21(8)32(45)51-28)39-30(43)22-13-12-14-23(26(22)41)37-16-40/h12-14,16-21,24-25,27-28,41H,11,15H2,1-10H3,(H,37,40)(H,38,44)(H,39,43)/t19?,20-,21+,24+,25+,27+,28+/m1/s1

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InChIKey: NBVBHNUFSYRTEN-OQFKUZRZSA-N

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Properties Information

Molecule Weight: 733.8119999999999

TPSA？: 229.79999999999995

MolLogP？: 2.5878000000000005

Number of H-Donors: 4

Number of H-Acceptors: 13

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens BXPC-3 GI50 1.2 ug.mL-1 10.1021/np068072c
Homo sapiens BXPC-3 GI50 1.2 ug.mL-1 10.1021/np0680735
Homo sapiens DU-145 GI50 0.0001 ug.mL-1 10.1021/np068072c
Homo sapiens DU-145 GI50 0.0001 ug.mL-1 10.1021/np0680735
Homo sapiens KM-20L2 GI50 0.00058 ug.mL-1 10.1021/np068072c
Homo sapiens KM-20L2 GI50 0.00058 ug.mL-1 10.1021/np0680735
Homo sapiens MCF7 GI50 0.00062 ug.mL-1 10.1021/np0680735
Homo sapiens MCF7 GI50 0.00064 ug.mL-1 10.1021/np068072c
Homo sapiens NCI-H460 GI50 0.00063 ug.mL-1 10.1021/np068072c
Homo sapiens NCI-H460 GI50 0.00063 ug.mL-1 10.1021/np0680735
Homo sapiens SF-268 GI50 0.016 ug.mL-1 10.1021/np068072c
Homo sapiens SF-268 GI50 0.016 ug.mL-1 10.1021/np0680735
Micrococcus luteus Micrococcus luteus MIC 64.0 ug.mL-1 10.1021/np068072c
Mus musculus P388 ED50 0.033 ug ml-1 10.1021/np068072c
Mus musculus P388 GI50 0.033 ug.mL-1 10.1021/np0680735

Metabolism Information