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Bengamide A

AlkaPlorer ID: AK002436

Synonym: None

IUPAC Name: [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate

Structure

SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](N=C(O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(O)=NC1

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InChI: InChI=1S/C31H56N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(35)41-23-18-19-24(30(38)32-21-23)33-31(39)29(40-4)28(37)27(36)25(34)20-17-22(2)3/h17,20,22-25,27-29,34,36-37H,5-16,18-19,21H2,1-4H3,(H,32,38)(H,33,39)/b20-17+/t23-,24-,25+,27-,28+,29+/m0/s1

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InChIKey: NKASPYGDXVCCTA-HADZOMMTSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 584.795

TPSA？: 161.39999999999998

MolLogP？: 4.984600000000003

Number of H-Donors: 5

Number of H-Acceptors: 8

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Candida Candida Activity nan None 10.1021/np970050q
Candida albicans Candida albicans Activity nan None 10.1021/np980330l
Homo sapiens 786-0 GI50 5.117 nM None
Homo sapiens A498 GI50 38.9 nM None
Homo sapiens A549 GI50 5.117 nM None
Homo sapiens ACHN GI50 59.16 nM None
Homo sapiens BT-549 GI50 952.8 nM None
Homo sapiens BXPC-3 Activity 0.027 ug ml-1 10.1021/np700738k
Homo sapiens CAKI-1 GI50 291.74 nM None
Homo sapiens CCRF-CEM GI50 5.117 nM None
Homo sapiens COLO 205 GI50 5.117 nM None
Homo sapiens DLD-1 GI50 7.244 nM None
Homo sapiens DMS-114 GI50 5.117 nM None
Homo sapiens DMS-273 GI50 5.117 nM None
Homo sapiens DU-145 Activity 0.0056 ug ml-1 10.1021/np700738k
Homo sapiens DU-145 GI50 731.14 nM None
Homo sapiens EKVX GI50 234.42 nM None
Homo sapiens HCC 2998 GI50 117.49 nM None
Homo sapiens HCT-116 GI50 5.117 nM None
Homo sapiens HCT-116 IC50 0.4 nM 10.1021/acs.jnatprod.6b00970
Homo sapiens HCT-116 IC50 18.0 nM 10.1016/j.bmc.2012.05.043
Homo sapiens HCT-15 GI50 298.54 nM None
Homo sapiens HL-60 GI50 5.117 nM None
Homo sapiens HOP-18 GI50 10000.0 nM None
Homo sapiens HOP-62 GI50 234.96 nM None
Homo sapiens HOP-92 GI50 20.37 nM None
Homo sapiens Hs-578T GI50 237.14 nM None
Homo sapiens HT-29 GI50 6.194 nM None
Homo sapiens IGROV-1 GI50 7.079 nM None
Homo sapiens K562 GI50 5.117 nM None
Homo sapiens KM12 GI50 5.117 nM None
Homo sapiens KM-20L2 Activity 0.0049 ug ml-1 10.1021/np700738k
Homo sapiens KM-20L2 GI50 4.498 nM None
Homo sapiens LOX IMVI GI50 5.117 nM None
Homo sapiens LXFL 529 GI50 3.864 nM None
Homo sapiens M14 GI50 6.012 nM None
Homo sapiens M19-MEL GI50 3.296 nM None
Homo sapiens Malme-3M GI50 14.76 nM None
Homo sapiens MCF7 GI50 39.17 nM None
Homo sapiens MDA-MB-231 GI50 136.77 nM None
Homo sapiens MDA-MB-435 GI50 203.7 nM None
Homo sapiens MDA-MB-435 IC50 1.0 nM 10.1021/acs.jnatprod.6b00970
Homo sapiens MDA-N GI50 59.84 nM None
Homo sapiens Methionine aminopeptidase 1 IC50 700.0 nM 10.1021/acs.jnatprod.6b00970
Homo sapiens Methionine aminopeptidase 1 IC50 2000.0 nM 10.1021/np800817y
Homo sapiens Methionine aminopeptidase 2 IC50 400.0 nM 10.1021/acs.jnatprod.6b00970
Homo sapiens Methionine aminopeptidase 2 IC50 11000.0 nM 10.1021/np800817y
Homo sapiens MOLT-4 GI50 5.117 nM None
Homo sapiens NCI/ADR-RES GI50 5176.07 nM None
Homo sapiens NCI-H226 GI50 144.88 nM None
Homo sapiens NCI-H23 GI50 11.3 nM None
Homo sapiens NCI-H322M GI50 28.91 nM None
Homo sapiens NCI-H460 Activity 0.00054 ug ml-1 10.1021/np700738k
Homo sapiens NCI-H460 GI50 5.117 nM None
Homo sapiens NCI-H522 GI50 11.04 nM None
Homo sapiens OVCAR-3 Activity 0.01 ug ml-1 10.1021/np700738k
Homo sapiens OVCAR-3 GI50 14.69 nM None
Homo sapiens OVCAR-4 GI50 25.53 nM None
Homo sapiens OVCAR-5 GI50 38106.58 nM None
Homo sapiens OVCAR-8 GI50 8.279 nM None
Homo sapiens PC-3 GI50 146.55 nM None
Homo sapiens RPMI-8226 GI50 6.339 nM None
Homo sapiens RXF 393 GI50 174.98 nM None
Homo sapiens RXF 631 GI50 5.117 nM None
Homo sapiens SF-268 GI50 8.933 nM None
Homo sapiens SF-295 Activity 0.001 ug ml-1 10.1021/np700738k
Homo sapiens SF-295 GI50 92.68 nM None
Homo sapiens SF-539 GI50 19.68 nM None
Homo sapiens SK-MEL-2 GI50 251.19 nM None
Homo sapiens SK-MEL-28 GI50 10.26 nM None
Homo sapiens SK-MEL-5 GI50 10.47 nM None
Homo sapiens SK-OV-3 GI50 148.59 nM None
Homo sapiens SN12C GI50 5.42 nM None
Homo sapiens SNB-19 GI50 11.48 nM None
Homo sapiens SNB-75 GI50 35.32 nM None
Homo sapiens SNB-78 GI50 10000.0 nM None
Homo sapiens SR GI50 31.62 nM None
Homo sapiens SW-620 GI50 5.117 nM None
Homo sapiens T47D GI50 10.0 nM None
Homo sapiens TK-10 GI50 72.61 nM None
Homo sapiens U-251 GI50 7.047 nM None
Homo sapiens UACC-257 GI50 20.46 nM None
Homo sapiens UACC-62 GI50 5.117 nM None
Homo sapiens UO-31 GI50 105.68 nM None
Homo sapiens XF498 GI50 14.69 nM None
Mus musculus P388 Activity 0.12 ug ml-1 10.1021/np700738k
Mus musculus RAW264.7 Activity nan None 10.1016/j.bmc.2012.05.043
Mus musculus RAW264.7 IC50 500.0 nM 10.1016/j.bmc.2012.05.043
Mus musculus RAW264.7 IC50 1000.0 nM 10.1016/j.bmc.2012.05.043
Mus musculus RAW264.7 IC50 50000.0 nM 10.1016/j.bmc.2012.05.043
Saccharomyces cerevisiae Saccharomyces cerevisiae Activity nan None 10.1021/np980330l
None Unchecked IC50 75.0 nM 10.1016/j.bmc.2012.05.043
None Unchecked Inhibition nan % 10.1016/j.bmc.2012.05.043
None Unchecked Inhibition nan % 10.1021/jm400227z
None Unchecked Ratio 1.4 None 10.1021/jm400227z
None Unchecked Ratio 2.1 None 10.1021/jm400227z
None Unchecked Ratio 2.3 None 10.1021/jm400227z
None Unchecked Ratio 8.1 None 10.1021/jm400227z

Metabolism Information