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Kitastatin

AlkaPlorer ID: AK063918

Synonym: None

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

Structure

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

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InChI: InChI=1S/C36H53N3O12/c1-11-19(6)28-31(43)38-24(15-17(2)3)29(41)36(9,10)35(47)50-25(16-18(4)5)33(45)48-20(7)26(34(46)49-21(8)32(44)51-28)39-30(42)22-13-12-14-23(37)27(22)40/h12-14,17-21,24-26,28,40H,11,15-16,37H2,1-10H3,(H,38,43)(H,39,42)/t19?,20-,21+,24+,25+,26+,28+/m1/s1

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InChIKey: NHGPGFIEZTYBBN-GTBKNNTQSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Kitasatospora sp. Kitasatospora Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria

Properties Information

Molecule Weight: 719.8290000000001

TPSA？: 226.72

MolLogP？: 2.9918000000000013

Number of H-Donors: 4

Number of H-Acceptors: 13

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cryptococcus neoformans Cryptococcus neoformans MIC 64.0 ug.mL-1 10.1021/np068072c
Enterococcus faecalis Enterococcus faecalis MIC 64.0 ug.mL-1 10.1021/np068072c
Homo sapiens BXPC-3 GI50 0.0066 ug.mL-1 10.1021/np068072c
Homo sapiens BXPC-3 GI50 0.0066 ug.mL-1 10.1021/np0680735
Homo sapiens DU-145 GI50 0.0026 ug.mL-1 10.1021/np068072c
Homo sapiens DU-145 GI50 0.0026 ug.mL-1 10.1021/np0680735
Homo sapiens KM-20L2 GI50 0.0024 ug.mL-1 10.1021/np068072c
Homo sapiens KM-20L2 GI50 0.0024 ug.mL-1 10.1021/np0680735
Homo sapiens MCF7 GI50 0.004 ug.mL-1 10.1021/np068072c
Homo sapiens MCF7 GI50 0.004 ug.mL-1 10.1021/np0680735
Homo sapiens NCI-H460 GI50 0.001 ug.mL-1 10.1021/np068072c
Homo sapiens NCI-H460 GI50 0.001 ug.mL-1 10.1021/np0680735
Homo sapiens SF-268 GI50 0.0035 ug.mL-1 10.1021/np068072c
Homo sapiens SF-268 GI50 0.0035 ug.mL-1 10.1021/np0680735
Mus musculus P388 ED50 0.045 ug ml-1 10.1021/np068072c
Mus musculus P388 GI50 0.045 ug.mL-1 10.1021/np0680735

Metabolism Information