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Trapoxin B

AlkaPlorer ID: AK075613

Synonym: None

IUPAC Name: (3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

Structure

SMILES: O=C(CCCCC[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C1O)[C@@H]1CO1

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InChI: InChI=1S/C33H40N4O6/c38-28(29-21-43-29)17-9-3-8-15-24-30(39)35-25(19-22-11-4-1-5-12-22)31(40)36-26(20-23-13-6-2-7-14-23)33(42)37-18-10-16-27(37)32(41)34-24/h1-2,4-7,11-14,24-27,29H,3,8-10,15-21H2,(H,34,41)(H,35,39)(H,36,40)/t24-,25-,26-,27+,29-/m0/s1

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InChIKey: LLOKIGWPNVSDGJ-AFBVCZJXSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Helicoma ambiens Helicoma Tubeufiaceae Tubeufiales Dothideomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 588.7050000000002

TPSA？: 147.68

MolLogP？: 4.370100000000003

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 2.944 nM None
Homo sapiens A498 GI50 517.61 nM None
Homo sapiens A549 GI50 2.655 nM None
Homo sapiens ACHN GI50 1.242 nM None
Homo sapiens BT-549 GI50 389.05 nM None
Homo sapiens CAKI-1 GI50 1.57 nM None
Homo sapiens CCRF-CEM GI50 15.14 nM None
Homo sapiens COLO 205 GI50 0.778 nM None
Homo sapiens DU-145 GI50 1.361 nM None
Homo sapiens EKVX GI50 63.24 nM None
Homo sapiens HCC 2998 GI50 34.28 nM None
Homo sapiens HCT-116 GI50 0.2564 nM None
Homo sapiens HCT-116 IC50 2.0 nM 10.1021/jm015568c
Homo sapiens HCT-116 IC50 2.0 nM 10.1021/jm030235w
Homo sapiens HCT-15 GI50 43.15 nM None
Homo sapiens Histone deacetylase AC50 10.0 nM 10.1021/jm015568c
Homo sapiens Histone deacetylase IC50 4.0 nM 10.1021/jm015568c
Homo sapiens Histone deacetylase IC50 5.0 nM 10.1021/jm015568c
Homo sapiens Histone deacetylase IC50 5.0 nM 10.1021/jm030235w
Homo sapiens Histone deacetylase 1 IC50 0.11 nM 10.1016/j.bmcl.2009.03.085
Homo sapiens HOP-62 GI50 0.2118 nM None
Homo sapiens HOP-92 GI50 5.741 nM None
Homo sapiens Hs-578T GI50 0.6855 nM None
Homo sapiens HT-29 GI50 0.2118 nM None
Homo sapiens IGROV-1 GI50 18.97 nM None
Homo sapiens K562 GI50 0.2118 nM None
Homo sapiens KM12 GI50 0.7345 nM None
Homo sapiens LOX IMVI GI50 0.4721 nM None
Homo sapiens M14 GI50 0.597 nM None
Homo sapiens Malme-3M GI50 0.2118 nM None
Homo sapiens MCF7 GI50 0.5534 nM None
Homo sapiens MDA-MB-231 GI50 161.44 nM None
Homo sapiens MDA-MB-435 GI50 0.5458 nM None
Homo sapiens MDA-N GI50 0.5117 nM None
Homo sapiens MOLT-4 GI50 0.2118 nM None
Homo sapiens NCI/ADR-RES GI50 47.53 nM None
Homo sapiens NCI-H1299 IC50 4.0 nM 10.1021/jm030235w
Homo sapiens NCI-H226 GI50 221.82 nM None
Homo sapiens NCI-H23 GI50 5.408 nM None
Homo sapiens NCI-H322M GI50 17.46 nM None
Homo sapiens NCI-H460 GI50 11.04 nM None
Homo sapiens NCI-H522 GI50 0.52 nM None
Homo sapiens OVCAR-3 GI50 1.222 nM None
Homo sapiens OVCAR-4 GI50 220.8 nM None
Homo sapiens OVCAR-5 GI50 1.972 nM None
Homo sapiens OVCAR-8 GI50 0.2118 nM None
Homo sapiens PC-3 GI50 2.089 nM None
Homo sapiens RPMI-8226 GI50 0.3319 nM None
Homo sapiens SF-268 GI50 11.91 nM None
Homo sapiens SF-295 GI50 14.52 nM None
Homo sapiens SK-MEL-2 GI50 1.164 nM None
Homo sapiens SK-MEL-28 GI50 0.7129 nM None
Homo sapiens SK-MEL-5 GI50 0.4966 nM None
Homo sapiens SK-OV-3 GI50 50.0 nM None
Homo sapiens SN12C GI50 10.38 nM None
Homo sapiens SNB-19 GI50 102.8 nM None
Homo sapiens SNB-75 GI50 3.664 nM None
Homo sapiens SW-620 GI50 0.3048 nM None
Homo sapiens T47D GI50 3.396 nM None
Homo sapiens TK-10 GI50 3.681 nM None
Homo sapiens U-251 GI50 2.698 nM None
Homo sapiens UACC-257 GI50 1.253 nM None
Homo sapiens UACC-62 GI50 0.4355 nM None
Homo sapiens UO-31 GI50 2.089 nM None
Mus musculus Histone deacetylase 1 IC50 100.0 nM 10.1021/jm030222i
Zea mays Histone deacetylase HD2 IC50 10.0 nM 10.1021/jm015515v
Zea mays Histone deacetylase HD2 IC50 10.0 nM 10.1021/jm049002a

Metabolism Information