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Jaspamide

AlkaPlorer ID: AK019600

Synonym: None

IUPAC Name: (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

Structure

SMILES: C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](C2=CC=C(O)C=C2)N=C(O)[C@@H](CC2=C(Br)NC3=CC=CC=C23)N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)C1

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InChI: InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1

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InChIKey: GQWYWHOHRVVHAP-DHKPLNAMSA-N

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Properties Information

Molecule Weight: 709.6819999999999

TPSA？: 147.81

MolLogP？: 7.382400000000008

Number of H-Donors: 4

Number of H-Acceptors: 6

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Candida albicans Candida albicans Activity 50.0 % 10.1021/np50091a008
Candida albicans Candida albicans Activity nan None 10.1021/np50091a008
Candida albicans Candida albicans MIC 25.0 ug.mL-1 10.1021/np500041x
Homo sapiens 786-0 GI50 20.0 nM 10.1021/jm9013554
Homo sapiens 786-0 GI50 127.94 nM None
Homo sapiens A498 GI50 22.44 nM None
Homo sapiens A498 GI50 30.0 nM 10.1021/np100721g
Homo sapiens A549 GI50 171.79 nM None
Homo sapiens ACHN GI50 199.07 nM None
Homo sapiens BT-549 GI50 29.24 nM None
Homo sapiens CA46 IC50 10.0 nM 10.1016/j.bmcl.2010.07.023
Homo sapiens CA46 IC50 30.0 nM 10.1021/np0106283
Homo sapiens CAKI-1 GI50 92.04 nM None
Homo sapiens CCRF-CEM GI50 20.89 nM None
Homo sapiens COLO 205 GI50 207.01 nM None
Homo sapiens DLD-1 GI50 843.33 nM None
Homo sapiens DMS-114 GI50 516.42 nM None
Homo sapiens DMS-273 GI50 307.61 nM None
Homo sapiens DU-145 GI50 30.0 nM 10.1021/np100721g
Homo sapiens DU-145 GI50 59.43 nM None
Homo sapiens EKVX GI50 274.79 nM None
Homo sapiens HCC 2998 GI50 49.89 nM None
Homo sapiens HCT-116 Activity nan None 10.1021/np100721g
Homo sapiens HCT-116 GI50 40.0 nM 10.1021/np100721g
Homo sapiens HCT-116 GI50 100.0 nM 10.1021/jm9013554
Homo sapiens HCT-116 GI50 195.88 nM None
Homo sapiens HCT-116 TIME 2.0 hr 10.1021/np100721g
Homo sapiens HCT-116 TIME 24.0 hr 10.1021/np100721g
Homo sapiens HCT-116 TIME 168.0 hr 10.1021/np100721g
Homo sapiens HCT-15 GI50 690.0 nM 10.1021/jm9013554
Homo sapiens HCT-15 GI50 833.68 nM None
Homo sapiens HeLa Activity nan None 10.1021/jm9013554
Homo sapiens HFF Activity nan None 10.1021/np400196w
Homo sapiens HL-60 GI50 131.52 nM None
Homo sapiens HOP-18 GI50 209.41 nM None
Homo sapiens HOP-62 GI50 150.0 nM 10.1021/jm9013554
Homo sapiens HOP-62 GI50 328.85 nM None
Homo sapiens HOP-92 GI50 236.59 nM None
Homo sapiens Hs-578T GI50 61.09 nM None
Homo sapiens HT-29 GI50 172.58 nM None
Homo sapiens IGROV-1 GI50 20.0 nM 10.1021/np100721g
Homo sapiens IGROV-1 GI50 113.76 nM None
Homo sapiens K562 GI50 666.81 nM None
Homo sapiens KB IC50 13.0 nM 10.1021/np200714m
Homo sapiens KB Inhibition 99.0 % 10.1021/np200714m
Homo sapiens KB Inhibition 100.0 % 10.1021/np200714m
Homo sapiens KM12 GI50 263.63 nM None
Homo sapiens KM-20L2 GI50 339.63 nM None
Homo sapiens LNCaP GI50 41000.0 nM 10.1021/np100721g
Homo sapiens LOX IMVI GI50 10.0 nM 10.1021/np100721g
Homo sapiens LOX IMVI GI50 121.62 nM None
Homo sapiens LXFL 529 GI50 293.09 nM None
Homo sapiens M14 GI50 56.0 nM 10.1021/jm9013554
Homo sapiens M14 GI50 210.86 nM None
Homo sapiens M19-MEL GI50 788.86 nM None
Homo sapiens Malme-3M GI50 147.91 nM None
Homo sapiens MCF7 GI50 89.54 nM None
Homo sapiens MCF7 GI50 nan None 10.1021/jm9013554
Homo sapiens MDA-MB-231 GI50 10.0 nM 10.1021/np100721g
Homo sapiens MDA-MB-231 GI50 28.71 nM None
Homo sapiens MDA-MB-435 GI50 62.95 nM None
Homo sapiens MDA-N GI50 83.37 nM None
Homo sapiens MOLT-4 GI50 682.34 nM None
Homo sapiens NCI/ADR-RES GI50 367.28 nM None
Homo sapiens NCI-H226 GI50 245.47 nM None
Homo sapiens NCI-H23 GI50 466.66 nM None
Homo sapiens NCI-H322M GI50 833.68 nM None
Homo sapiens NCI-H460 GI50 232.81 nM None
Homo sapiens NCI-H522 GI50 30.0 nM 10.1021/np100721g
Homo sapiens NCI-H522 GI50 203.24 nM None
Homo sapiens OVCAR-3 GI50 40.0 nM 10.1021/jm9013554
Homo sapiens OVCAR-3 GI50 139.0 nM None
Homo sapiens OVCAR-4 GI50 173.38 nM None
Homo sapiens OVCAR-5 GI50 457.09 nM None
Homo sapiens OVCAR-8 GI50 381.07 nM None
Homo sapiens PC-3 GI50 66.68 nM None
Homo sapiens PC-3 GI50 65000.0 nM 10.1021/np100721g
Homo sapiens RPMI-8226 GI50 217.77 nM None
Homo sapiens RXF 393 GI50 36.9 nM None
Homo sapiens RXF 631 GI50 297.85 nM None
Homo sapiens SF-268 GI50 138.68 nM None
Homo sapiens SF-295 GI50 258.82 nM None
Homo sapiens SF-539 GI50 24.95 nM None
Homo sapiens SF-539 GI50 300.0 nM 10.1021/jm9013554
Homo sapiens SK-MEL-2 GI50 25.82 nM None
Homo sapiens SK-MEL-28 GI50 124.17 nM None
Homo sapiens SK-MEL-5 GI50 158.12 nM None
Homo sapiens SK-OV-3 GI50 184.93 nM None
Homo sapiens SN12C GI50 360.58 nM None
Homo sapiens SNB-19 GI50 212.81 nM None
Homo sapiens SNB-75 GI50 83.95 nM None
Homo sapiens SNB-78 GI50 374.11 nM None
Homo sapiens SR GI50 57.81 nM None
Homo sapiens SW-620 GI50 152.41 nM None
Homo sapiens T47D GI50 51.17 nM None
Homo sapiens TK-10 GI50 293.76 nM None
Homo sapiens U-251 GI50 70.0 nM 10.1021/np100721g
Homo sapiens U-251 GI50 243.22 nM None
Homo sapiens UACC-257 GI50 110.15 nM None
Homo sapiens UACC-62 GI50 218.78 nM None
Homo sapiens UO-31 GI50 191.87 nM None
Homo sapiens XF498 GI50 225.94 nM None
Mus musculus P388 Activity 0.008 ug ml-1 10.1021/np700738k
Oryctolagus cuniculus Oryctolagus cuniculus IC50 500000.0 nM 10.1021/jm000168v
Rattus norvegicus A10 Activity nan None 10.1021/np049955b
Toxoplasma gondii Actin Activity nan None 10.1021/np400196w
Toxoplasma gondii Toxoplasma gondii EC50 30.0 nM 10.1016/j.ejmech.2019.111711
Toxoplasma gondii Toxoplasma gondii EC50 340.0 nM 10.1021/np400196w
Toxoplasma gondii Toxoplasma gondii FC 1.5 None 10.1021/np400196w
None ADMET Activity nan None 10.1021/acs.jnatprod.5b00987
None ADMET IC50 300.0 nM 10.1021/np0106283
None NON-PROTEIN TARGET GI50 31.0 nM 10.1021/jm9013554
None NON-PROTEIN TARGET GI50 170000.0 nM 10.1021/np100721g
None NON-PROTEIN TARGET IC50 0.36 ug.mL-1 10.1021/np9803225
None Unchecked Activity nan None 10.1021/np0106283
None Unchecked EC50 1900.0 nM 10.1021/np0106283
None Unchecked EC50 6500.0 nM 10.1021/np0106283

Metabolism Information