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name Structure Reference Source Properties Activities Metabolism

159518-76-0

AlkaPlorer ID: AK031683

Synonym: 'Preussiadin A'

IUPAC Name: (1R,2S,11S,14R)-2-hydroxy-14-(hydroxymethyl)-3-[(1S,2S,3S,11R,14S)-2-hydroxy-18-methyl-13,17-dioxo-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

Structure

SMILES: CC(C)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1(C45C6=CC=CC=C6N[C@H]4N4C(=O)[C@@]6(CO)SS[C@@]4(C(=O)N6C)[C@H]5O)C4=CC=CC=C4N[C@@H]1N3C2=O

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InChI: InChI=1S/C32H32N6O7S4/c1-14(2)30-26(45)38-22-29(16-10-6-8-12-18(16)34-22,20(41)32(38,49-47-30)25(44)36(30)4)28-15-9-5-7-11-17(15)33-21(28)37-23(42)27(13-39)35(3)24(43)31(37,19(28)40)48-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3/t19-,20-,21-,22+,27+,28?,29+,30-,31+,32-/m0/s1

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InChIKey: QCRXJIVWNFOEFZ-NKKYAUOQSA-N

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Reference

PubChem CID: 118706172

NPASS: NPC471945

Source

Species Genus Family Order Class Phylum Kingdom Domain
Preussia typharum Preussia Sporormiaceae Pleosporales Dothideomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 740.9110000000001

TPSA？: 165.99

MolLogP？: 0.9392999999999994

Number of H-Donors: 5

Number of H-Acceptors: 13

RingCount: 12

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 11.7 nM 10.1021/np5002253
Homo sapiens 786-0 LC50 70.8 nM 10.1021/np5002253
Homo sapiens 786-0 TGI 26.3 nM 10.1021/np5002253
Homo sapiens A498 GI50 9.8 nM 10.1021/np5002253
Homo sapiens A498 LC50 104.7 nM 10.1021/np5002253
Homo sapiens A498 TGI 28.2 nM 10.1021/np5002253
Homo sapiens A549 GI50 26.3 nM 10.1021/np5002253
Homo sapiens A549 LC50 263.0 nM 10.1021/np5002253
Homo sapiens A549 TGI 93.3 nM 10.1021/np5002253
Homo sapiens ACHN GI50 15.5 nM 10.1021/np5002253
Homo sapiens ACHN LC50 234.4 nM 10.1021/np5002253
Homo sapiens ACHN TGI 60.3 nM 10.1021/np5002253
Homo sapiens BT-549 GI50 14.8 nM 10.1021/np5002253
Homo sapiens BT-549 LC50 208.9 nM 10.1021/np5002253
Homo sapiens BT-549 TGI 66.1 nM 10.1021/np5002253
Homo sapiens CAKI-1 GI50 8.7 nM 10.1021/np5002253
Homo sapiens CAKI-1 LC50 85.1 nM 10.1021/np5002253
Homo sapiens CAKI-1 TGI 22.4 nM 10.1021/np5002253
Homo sapiens CCRF-CEM GI50 9.3 nM 10.1021/np5002253
Homo sapiens CCRF-CEM LC50 50000.0 nM 10.1021/np5002253
Homo sapiens CCRF-CEM TGI 38.0 nM 10.1021/np5002253
Homo sapiens COLO 205 GI50 14.8 nM 10.1021/np5002253
Homo sapiens COLO 205 LC50 154.9 nM 10.1021/np5002253
Homo sapiens COLO 205 TGI 49.0 nM 10.1021/np5002253
Homo sapiens DU-145 GI50 14.8 nM 10.1021/np5002253
Homo sapiens DU-145 LC50 199.5 nM 10.1021/np5002253
Homo sapiens DU-145 TGI 53.7 nM 10.1021/np5002253
Homo sapiens HCC 2998 GI50 53.7 nM 10.1021/np5002253
Homo sapiens HCC 2998 LC50 245.5 nM 10.1021/np5002253
Homo sapiens HCC 2998 TGI 114.8 nM 10.1021/np5002253
Homo sapiens HeLa Activity nan None 10.1021/np5002253
Homo sapiens HeLa GI50 20.0 nM 10.1021/np5002253
Homo sapiens HL-60(TB) GI50 26.3 nM 10.1021/np5002253
Homo sapiens HL-60(TB) LC50 50000.0 nM 10.1021/np5002253
Homo sapiens HL-60(TB) TGI 195.0 nM 10.1021/np5002253
Homo sapiens HOP-62 GI50 11.7 nM 10.1021/np5002253
Homo sapiens HOP-62 LC50 109.6 nM 10.1021/np5002253
Homo sapiens HOP-62 TGI 30.9 nM 10.1021/np5002253
Homo sapiens HOP-92 GI50 11.0 nM 10.1021/np5002253
Homo sapiens HOP-92 LC50 112.2 nM 10.1021/np5002253
Homo sapiens HOP-92 TGI 28.8 nM 10.1021/np5002253
Homo sapiens HT-29 GI50 5.6 nM 10.1021/np5002253
Homo sapiens HT-29 LC50 32.4 nM 10.1021/np5002253
Homo sapiens HT-29 TGI 13.5 nM 10.1021/np5002253
Homo sapiens IGROV-1 GI50 24.5 nM 10.1021/np5002253
Homo sapiens IGROV-1 LC50 338.8 nM 10.1021/np5002253
Homo sapiens IGROV-1 TGI 100.0 nM 10.1021/np5002253
Homo sapiens K562 GI50 14.8 nM 10.1021/np5002253
Homo sapiens K562 LC50 50000.0 nM 10.1021/np5002253
Homo sapiens K562 TGI 114.8 nM 10.1021/np5002253
Homo sapiens KM12 GI50 19.5 nM 10.1021/np5002253
Homo sapiens KM12 LC50 295.1 nM 10.1021/np5002253
Homo sapiens KM12 TGI 87.1 nM 10.1021/np5002253
Homo sapiens LOX IMVI GI50 8.3 nM 10.1021/np5002253
Homo sapiens LOX IMVI LC50 46.8 nM 10.1021/np5002253
Homo sapiens LOX IMVI TGI 21.4 nM 10.1021/np5002253
Homo sapiens M14 GI50 13.5 nM 10.1021/np5002253
Homo sapiens M14 LC50 182.0 nM 10.1021/np5002253
Homo sapiens M14 TGI 53.7 nM 10.1021/np5002253
Homo sapiens Malme-3M GI50 7.8 nM 10.1021/np5002253
Homo sapiens Malme-3M LC50 45.7 nM 10.1021/np5002253
Homo sapiens Malme-3M TGI 18.6 nM 10.1021/np5002253
Homo sapiens MCF7 GI50 10.0 nM 10.1021/np5002253
Homo sapiens MCF7 LC50 166.0 nM 10.1021/np5002253
Homo sapiens MCF7 TGI 55.0 nM 10.1021/np5002253
Homo sapiens MDA-MB-231 GI50 18.6 nM 10.1021/np5002253
Homo sapiens MDA-MB-231 LC50 323.6 nM 10.1021/np5002253
Homo sapiens MDA-MB-231 TGI 70.8 nM 10.1021/np5002253
Homo sapiens MDA-MB-435 GI50 10.7 nM 10.1021/np5002253
Homo sapiens MDA-MB-435 LC50 120.2 nM 10.1021/np5002253
Homo sapiens MDA-MB-435 TGI 28.8 nM 10.1021/np5002253
Homo sapiens MOLT-4 GI50 13.2 nM 10.1021/np5002253
Homo sapiens MOLT-4 LC50 50000.0 nM 10.1021/np5002253
Homo sapiens MOLT-4 TGI 67.6 nM 10.1021/np5002253
Homo sapiens mTORC1 Inhibition nan % 10.1021/np5002253
Homo sapiens NCI-H226 GI50 10.0 nM 10.1021/np5002253
Homo sapiens NCI-H226 LC50 72.4 nM 10.1021/np5002253
Homo sapiens NCI-H226 TGI 24.0 nM 10.1021/np5002253
Homo sapiens NCI-H23 GI50 16.2 nM 10.1021/np5002253
Homo sapiens NCI-H23 LC50 234.4 nM 10.1021/np5002253
Homo sapiens NCI-H23 TGI 56.2 nM 10.1021/np5002253
Homo sapiens NCI-H322M GI50 20.0 nM 10.1021/np5002253
Homo sapiens NCI-H322M LC50 489.8 nM 10.1021/np5002253
Homo sapiens NCI-H322M TGI 102.3 nM 10.1021/np5002253
Homo sapiens NCI-H460 GI50 20.9 nM 10.1021/np5002253
Homo sapiens NCI-H460 LC50 245.5 nM 10.1021/np5002253
Homo sapiens NCI-H460 TGI 75.9 nM 10.1021/np5002253
Homo sapiens NCI-H522 GI50 8.5 nM 10.1021/np5002253
Homo sapiens NCI-H522 LC50 38.0 nM 10.1021/np5002253
Homo sapiens NCI-H522 TGI 17.8 nM 10.1021/np5002253
Homo sapiens RPMI-8226 GI50 12.3 nM 10.1021/np5002253
Homo sapiens RPMI-8226 LC50 50000.0 nM 10.1021/np5002253
Homo sapiens RPMI-8226 TGI 34.7 nM 10.1021/np5002253
Homo sapiens RXF 393 GI50 7.8 nM 10.1021/np5002253
Homo sapiens RXF 393 LC50 28.2 nM 10.1021/np5002253
Homo sapiens RXF 393 TGI 14.8 nM 10.1021/np5002253
Homo sapiens SF-268 GI50 22.4 nM 10.1021/np5002253
Homo sapiens SF-268 LC50 416.9 nM 10.1021/np5002253
Homo sapiens SF-268 TGI 107.2 nM 10.1021/np5002253
Homo sapiens SF-295 GI50 57.5 nM 10.1021/np5002253
Homo sapiens SF-295 LC50 416.9 nM 10.1021/np5002253
Homo sapiens SF-295 TGI 154.9 nM 10.1021/np5002253
Homo sapiens SF-539 GI50 15.1 nM 10.1021/np5002253
Homo sapiens SF-539 LC50 199.5 nM 10.1021/np5002253
Homo sapiens SF-539 TGI 58.9 nM 10.1021/np5002253
Homo sapiens SK-MEL-2 GI50 9.8 nM 10.1021/np5002253
Homo sapiens SK-MEL-2 LC50 43.7 nM 10.1021/np5002253
Homo sapiens SK-MEL-2 TGI 20.4 nM 10.1021/np5002253
Homo sapiens SK-MEL-28 GI50 12.6 nM 10.1021/np5002253
Homo sapiens SK-MEL-28 LC50 134.9 nM 10.1021/np5002253
Homo sapiens SK-MEL-28 TGI 38.0 nM 10.1021/np5002253
Homo sapiens SK-MEL-5 GI50 14.8 nM 10.1021/np5002253
Homo sapiens SK-MEL-5 LC50 151.4 nM 10.1021/np5002253
Homo sapiens SK-MEL-5 TGI 57.5 nM 10.1021/np5002253
Homo sapiens SK-OV-3 Ratio 1.7 None 10.1021/np5002253
Homo sapiens SN12C GI50 22.9 nM 10.1021/np5002253
Homo sapiens SN12C LC50 1778.3 nM 10.1021/np5002253
Homo sapiens SN12C TGI 524.8 nM 10.1021/np5002253
Homo sapiens SNB-19 GI50 112.2 nM 10.1021/np5002253
Homo sapiens SNB-19 LC50 1659.6 nM 10.1021/np5002253
Homo sapiens SNB-19 TGI 512.9 nM 10.1021/np5002253
Homo sapiens SNB-75 GI50 13.5 nM 10.1021/np5002253
Homo sapiens SNB-75 LC50 158.5 nM 10.1021/np5002253
Homo sapiens SNB-75 TGI 50.1 nM 10.1021/np5002253
Homo sapiens SR GI50 11.2 nM 10.1021/np5002253
Homo sapiens SR LC50 50000.0 nM 10.1021/np5002253
Homo sapiens SR TGI 31.6 nM 10.1021/np5002253
Homo sapiens SW-620 GI50 8.3 nM 10.1021/np5002253
Homo sapiens SW-620 LC50 128.8 nM 10.1021/np5002253
Homo sapiens SW-620 TGI 31.6 nM 10.1021/np5002253
Homo sapiens T47D GI50 9.1 nM 10.1021/np5002253
Homo sapiens T47D LC50 102.3 nM 10.1021/np5002253
Homo sapiens T47D TGI 26.3 nM 10.1021/np5002253
Homo sapiens TK-10 GI50 11.7 nM 10.1021/np5002253
Homo sapiens TK-10 LC50 57.5 nM 10.1021/np5002253
Homo sapiens TK-10 TGI 24.5 nM 10.1021/np5002253
Homo sapiens U-251 GI50 17.8 nM 10.1021/np5002253
Homo sapiens U-251 LC50 177.8 nM 10.1021/np5002253
Homo sapiens U-251 TGI 61.7 nM 10.1021/np5002253
Mus musculus Mus musculus Activity 5.0 % 10.1021/np5002253
Mus musculus Mus musculus Activity nan None 10.1021/np5002253
Mus musculus Mus musculus MTD 1.5 mg kg-1 10.1021/np5002253
None NON-PROTEIN TARGET Activity nan None 10.1021/np5002253
None NON-PROTEIN TARGET GI50 5.9 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 8.7 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 9.5 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 9.8 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 10.7 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 11.5 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 12.3 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 15.5 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 17.0 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 18.2 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 26.3 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 28.2 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 33.0 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 33.9 nM 10.1021/np5002253
None NON-PROTEIN TARGET GI50 52.5 nM 10.1021/np5002253
None NON-PROTEIN TARGET IC50 6.6 nM 10.1021/np5002253
None NON-PROTEIN TARGET Inhibition 38.0 % 10.1021/np5002253
None NON-PROTEIN TARGET LC50 27.5 nM 10.1021/np5002253
None NON-PROTEIN TARGET LC50 38.0 nM 10.1021/np5002253
None NON-PROTEIN TARGET LC50 43.7 nM 10.1021/np5002253
None NON-PROTEIN TARGET LC50 85.1 nM 10.1021/np5002253
None NON-PROTEIN TARGET LC50 100.0 nM 10.1021/np5002253
None NON-PROTEIN TARGET LC50 162.2 nM 10.1021/np5002253
None NON-PROTEIN TARGET LC50 190.5 nM 10.1021/np5002253
None NON-PROTEIN TARGET LC50 208.9 nM 10.1021/np5002253
None NON-PROTEIN TARGET LC50 295.1 nM 10.1021/np5002253
None NON-PROTEIN TARGET LC50 354.8 nM 10.1021/np5002253
None NON-PROTEIN TARGET LC50 363.1 nM 10.1021/np5002253
None NON-PROTEIN TARGET LC50 478.6 nM 10.1021/np5002253
None NON-PROTEIN TARGET LC50 2041.7 nM 10.1021/np5002253
None NON-PROTEIN TARGET LC50 nan None 10.1021/np5002253
None NON-PROTEIN TARGET T/C 67.0 % 10.1021/np5002253
None NON-PROTEIN TARGET TGI 12.9 nM 10.1021/np5002253
None NON-PROTEIN TARGET TGI 19.1 nM 10.1021/np5002253
None NON-PROTEIN TARGET TGI 19.5 nM 10.1021/np5002253
None NON-PROTEIN TARGET TGI 26.3 nM 10.1021/np5002253
None NON-PROTEIN TARGET TGI 33.9 nM 10.1021/np5002253
None NON-PROTEIN TARGET TGI 51.3 nM 10.1021/np5002253
None NON-PROTEIN TARGET TGI 60.3 nM 10.1021/np5002253
None NON-PROTEIN TARGET TGI 72.4 nM 10.1021/np5002253
None NON-PROTEIN TARGET TGI 89.1 nM 10.1021/np5002253
None NON-PROTEIN TARGET TGI 120.2 nM 10.1021/np5002253
None NON-PROTEIN TARGET TGI 138.0 nM 10.1021/np5002253
None NON-PROTEIN TARGET TGI 257.0 nM 10.1021/np5002253
None NON-PROTEIN TARGET TGI 446.7 nM 10.1021/np5002253
None Unchecked Inhibition nan % 10.1021/np5002253

Metabolism Information