Natural Product: NPC282233

Natural Product ID:  NPC282233
Common Name:   12Alpha-Acetoxy-22-Hydroxy-24-Methyl-24-Oxoscalar-16-En-25-Al
IUPAC Name:   [(4aR,4bS,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-7-formyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
Synonyms:  
Molecular Formula:   C28H42O5
Standard InCHIKey:  SNBAOVXQQLNVSB-GPWSRLOJSA-N
Standard InCHI:  InChI=1S/C28H42O5/c1-17(31)19-8-9-22-26(5)13-10-21-25(3,4)11-7-12-28(21,16-30)23(26)14-24(33-18(2)32)27(22,6)20(19)15-29/h8,15,20-24,30H,7,9-14,16H2,1-6H3/t20-,21-,22-,23-,24-,26-,27+,28+/m0/s1
Canonical SMILES:  O=C[C@H]1C(=CC[C@@H]2[C@]1(C)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(CO)CCCC2(C)C)C(=O)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO33257 lendenfeldia sp. Species Thorectidae Eukaryota Indonesia PMID[17958396]
NPO32746 madagascan sponges Species NA NA PMID[23623678]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT399 Cell Line SF-295 Homo sapiens TGI = 1737.8 nM 25437304
NPT399 Cell Line SF-295 Homo sapiens GI50 = 478.63 nM 1875350
NPT458 Cell Line IGROV-1 Homo sapiens TGI = 3311.31 nM DrugMatrix in vitro pharmacology data
NPT458 Cell Line IGROV-1 Homo sapiens GI50 = 1584.89 nM DrugMatrix in vitro pharmacology data
NPT392 Cell Line SNB-75 Homo sapiens TGI = 1122.02 nM 16532013
NPT392 Cell Line SNB-75 Homo sapiens GI50 = 354.81 nM 15026054
NPT392 Cell Line SNB-75 Homo sapiens LC50 = 3467.37 nM 15026054
NPT397 Cell Line NCI-H460 Homo sapiens GI50 = 758.58 nM 18355033
NPT397 Cell Line NCI-H460 Homo sapiens TGI = 2290.87 nM 18355033
NPT397 Cell Line NCI-H460 Homo sapiens LC50 = 6025.6 nM 18355033
NPT111 Cell Line K562 Homo sapiens GI50 = 2187.76 nM 21546253
NPT401 Cell Line 786-0 Homo sapiens GI50 = 223.87 nM 19943620
NPT139 Cell Line HT-29 Homo sapiens GI50 = 323.59 nM 23411074
NPT139 Cell Line HT-29 Homo sapiens LC50 = 4265.8 nM 15217287
NPT139 Cell Line HT-29 Homo sapiens TGI = 1148.15 nM 15217287
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 = 1071.52 nM 10450959
NPT83 Cell Line MCF7 Homo sapiens TGI = 3467.37 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 = 776.25 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens LC50 = 25703.96 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 = 302 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 = 575.44 nM 22871217
NPT456 Cell Line OVCAR-4 Homo sapiens TGI = 1905.46 nM 22871217
NPT456 Cell Line OVCAR-4 Homo sapiens LC50 = 5011.87 nM 22871217
NPT390 Cell Line LOX IMVI Homo sapiens TGI = 549.54 nM 12444692
NPT390 Cell Line LOX IMVI Homo sapiens GI50 = 234.42 nM 12444692
NPT407 Cell Line COLO 205 Homo sapiens GI50 = 295.12 nM 8350090
NPT455 Cell Line NCI-H522 Homo sapiens TGI = 2570.4 nM 8383730
NPT455 Cell Line NCI-H522 Homo sapiens GI50 = 1047.13 nM 8383730
NPT389 Cell Line RPMI-8226 Homo sapiens TGI = 1819.7 nM 20462230
NPT2 Others Unspecified GI50 = 239.88 nM 16171992
NPT112 Cell Line MOLT-4 Homo sapiens LC50 = 1949.84 nM 20137835
NPT384 Cell Line TK-10 Homo sapiens TGI = 891.25 nM 20452706
NPT383 Cell Line SNB-19 Homo sapiens LC50 = 5754.4 nM 22405649
NPT374 Cell Line SF-539 Homo sapiens TGI = 389.05 nM Open TG-GATES in vivo data: Biochemistry
NPT374 Cell Line SF-539 Homo sapiens GI50 = 194.98 nM Open TG-GATES in vivo data: Biochemistry
NPT374 Cell Line SF-539 Homo sapiens LC50 = 794.33 nM Open TG-GATES in vivo data: Biochemistry
NPT399 Cell Line SF-295 Homo sapiens LC50 = 4265.8 nM Open TG-GATES in vivo data: Hematology
NPT373 Cell Line SK-MEL-5 Homo sapiens LC50 = 4073.8 nM 15161186
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 = 501.19 nM 15161186
NPT373 Cell Line SK-MEL-5 Homo sapiens TGI = 1698.24 nM 14643318
NPT388 Cell Line NCI-H322M Homo sapiens LC50 = 7585.78 nM 10.6019/CHEMBL1201861
NPT369 Cell Line ACHN Homo sapiens GI50 = 281.84 nM 25240614
NPT369 Cell Line ACHN Homo sapiens LC50 = 3235.94 nM 25240614
NPT383 Cell Line SNB-19 Homo sapiens GI50 = 1122.02 nM 20159656
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 = 524.81 nM 11678659
NPT400 Cell Line MDA-MB-435 Homo sapiens TGI = 1737.8 nM 11678659
NPT400 Cell Line MDA-MB-435 Homo sapiens LC50 = 4265.8 nM 22196120
NPT81 Cell Line A549 Homo sapiens TGI = 1862.09 nM 15730240
NPT81 Cell Line A549 Homo sapiens LC50 = 4677.35 nM 15730240
NPT378 Cell Line NCI/ADR-RES Homo sapiens TGI = 2570.4 nM 8699183
NPT378 Cell Line NCI/ADR-RES Homo sapiens LC50 = 6165.95 nM 8699183
NPT382 Cell Line OVCAR-5 Homo sapiens TGI = 2089.3 nM 25600405
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 = 831.76 nM 25600405
NPT382 Cell Line OVCAR-5 Homo sapiens LC50 = 4677.35 nM 25600405
NPT385 Cell Line SR Homo sapiens GI50 = 288.4 nM 10.6019/CHEMBL1201861
NPT385 Cell Line SR Homo sapiens TGI = 758.58 nM 10.6019/CHEMBL1201861
NPT2 Others Unspecified LC50 = 3235.94 nM 18630962
NPT2 Others Unspecified TGI = 645.65 nM 18630962
NPT146 Cell Line SK-OV-3 Homo sapiens TGI = 2754.23 nM 18341287
NPT383 Cell Line SNB-19 Homo sapiens TGI = 2570.4 nM 11975486
NPT457 Cell Line BT-549 Homo sapiens LC50 = 977.24 nM 19874044
NPT116 Cell Line HL-60 Homo sapiens GI50 = 169.82 nM 7760082
NPT306 Cell Line PC-3 Homo sapiens LC50 = 3801.89 nM 19969457
NPT306 Cell Line PC-3 Homo sapiens GI50 = 380.19 nM 19969457
NPT306 Cell Line PC-3 Homo sapiens TGI = 1348.96 nM 19969457
NPT403 Cell Line UACC-257 Homo sapiens LC50 = 9549.93 nM 18280170
NPT403 Cell Line UACC-257 Homo sapiens TGI = 4365.16 nM 18280170
NPT403 Cell Line UACC-257 Homo sapiens GI50 = 1949.84 nM 18280170
NPT379 Cell Line HOP-62 Homo sapiens TGI = 724.44 nM 12361403
NPT379 Cell Line HOP-62 Homo sapiens LC50 = 2454.71 nM 11855986
NPT379 Cell Line HOP-62 Homo sapiens GI50 = 295.12 nM 11855986
NPT396 Cell Line T47D Homo sapiens TGI = 3019.95 nM 18598080
NPT396 Cell Line T47D Homo sapiens LC50 = 8912.51 nM 18598080
NPT396 Cell Line T47D Homo sapiens GI50 = 1023.29 nM 18598080
NPT376 Cell Line A498 Homo sapiens LC50 = 5888.44 nM 24479418
NPT376 Cell Line A498 Homo sapiens TGI = 2951.21 nM 24479418
NPT386 Cell Line KM12 Homo sapiens LC50 = 4570.88 nM 23398362
NPT386 Cell Line KM12 Homo sapiens TGI = 1698.24 nM 23398362
NPT394 Cell Line EKVX Homo sapiens GI50 = 831.76 nM 12617583
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 = 891.25 nM 11000037
NPT82 Cell Line MDA-MB-231 Homo sapiens LC50 = 4570.88 nM 25990761
NPT82 Cell Line MDA-MB-231 Homo sapiens TGI = 2089.3 nM 25990761
NPT458 Cell Line IGROV-1 Homo sapiens LC50 = 7079.46 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens TGI = 7762.47 nM 18582112
NPT111 Cell Line K562 Homo sapiens LC50 = 30199.52 nM 18582112
NPT391 Cell Line HCC 2998 Homo sapiens TGI = 2187.76 nM 25798528
NPT391 Cell Line HCC 2998 Homo sapiens LC50 = 4786.3 nM 25798528
NPT391 Cell Line HCC 2998 Homo sapiens GI50 = 1000 nM 10.1016/S0040-4020(03)00573-8
NPT384 Cell Line TK-10 Homo sapiens LC50 = 3388.44 nM 20558071
NPT369 Cell Line ACHN Homo sapiens TGI = 1071.52 nM 19114678
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 = 1621.81 nM 16472241
NPT116 Cell Line HL-60 Homo sapiens TGI = 2630.27 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens TGI = 537.03 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens LC50 = 3981.07 nM 10.6019/CHEMBL1201861
NPT455 Cell Line NCI-H522 Homo sapiens LC50 = 6456.54 nM PubChem BioAssay data set
NPT368 Cell Line SN12C Homo sapiens TGI = 2454.71 nM 18222017
NPT368 Cell Line SN12C Homo sapiens GI50 = 1202.26 nM 10879539
NPT323 Cell Line SW-620 Homo sapiens GI50 = 162.18 nM 20585132
NPT323 Cell Line SW-620 Homo sapiens LC50 = 676.08 nM 20585132
NPT386 Cell Line KM12 Homo sapiens GI50 = 501.19 nM DrugMatrix in vitro pharmacology data
NPT376 Cell Line A498 Homo sapiens GI50 = 1479.11 nM 10560729
NPT377 Cell Line OVCAR-3 Homo sapiens LC50 = 676.08 nM 16989527
NPT377 Cell Line OVCAR-3 Homo sapiens TGI = 371.54 nM 16989527
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 = 204.17 nM 16989527
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 = 251.19 nM 22560833
NPT170 Cell Line SK-MEL-28 Homo sapiens TGI = 630.96 nM 22560833
NPT170 Cell Line SK-MEL-28 Homo sapiens LC50 = 2290.87 nM 22560833
NPT388 Cell Line NCI-H322M Homo sapiens GI50 = 1905.46 nM 22148431
NPT388 Cell Line NCI-H322M Homo sapiens TGI = 3801.89 nM 1350615
NPT112 Cell Line MOLT-4 Homo sapiens TGI = 512.86 nM 19691309
NPT112 Cell Line MOLT-4 Homo sapiens GI50 = 194.98 nM 19691309
NPT394 Cell Line EKVX Homo sapiens LC50 = 4897.79 nM 26394152
NPT394 Cell Line EKVX Homo sapiens TGI = 2137.96 nM 22934537
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 = 263.03 nM 16420055
NPT381 Cell Line OVCAR-8 Homo sapiens TGI = 691.83 nM 16420055
NPT393 Cell Line HCT-116 Homo sapiens LC50 = 676.08 nM 15679316
NPT393 Cell Line HCT-116 Homo sapiens TGI = 354.81 nM 15679316
NPT393 Cell Line HCT-116 Homo sapiens GI50 = 186.21 nM 16309309
NPT457 Cell Line BT-549 Homo sapiens GI50 = 213.8 nM 15711537
NPT457 Cell Line BT-549 Homo sapiens TGI = 457.09 nM 15711537
NPT387 Cell Line M14 Homo sapiens LC50 = 4897.79 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens TGI = 2238.72 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 = 1000 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 = 346.74 nM 24900585
NPT404 Cell Line CCRF-CEM Homo sapiens LC50 = 4466.84 nM 24900585
NPT404 Cell Line CCRF-CEM Homo sapiens TGI = 1174.9 nM 24900585
NPT368 Cell Line SN12C Homo sapiens LC50 = 5011.87 nM 11325246
NPT405 Cell Line NCI-H226 Homo sapiens TGI = 2818.38 nM 23350733
NPT405 Cell Line NCI-H226 Homo sapiens LC50 = 100000 nM 23350733
NPT406 Cell Line RXF 393 Homo sapiens GI50 = 295.12 nM 18817444
NPT406 Cell Line RXF 393 Homo sapiens LC50 = 3630.78 nM 21531558
NPT406 Cell Line RXF 393 Homo sapiens TGI = 1122.02 nM 21531558
NPT405 Cell Line NCI-H226 Homo sapiens GI50 = 1380.38 nM 16562826
NPT380 Cell Line U-251 Homo sapiens GI50 = 346.74 nM 25442304
NPT380 Cell Line U-251 Homo sapiens TGI = 1202.26 nM 25442304
NPT380 Cell Line U-251 Homo sapiens LC50 = 3467.37 nM 25442304
NPT390 Cell Line LOX IMVI Homo sapiens LC50 = 1778.28 nM 18667308
NPT395 Cell Line SF-268 Homo sapiens GI50 = 446.68 nM 22445674
NPT389 Cell Line RPMI-8226 Homo sapiens LC50 = 8128.31 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 = 426.58 nM 20491501
NPT398 Cell Line UACC-62 Homo sapiens GI50 = 1479.11 nM 16420055
NPT398 Cell Line UACC-62 Homo sapiens TGI = 2818.38 nM 16420055
NPT398 Cell Line UACC-62 Homo sapiens LC50 = 5370.32 nM 23964704
NPT179 Cell Line A2780 Homo sapiens IC50 = 650 nM 20853876
NPT147 Cell Line SK-MEL-2 Homo sapiens LC50 = 8128.31 nM 19067555
NPT147 Cell Line SK-MEL-2 Homo sapiens TGI = 3630.78 nM 19067555
NPT323 Cell Line SW-620 Homo sapiens TGI = 331.13 nM 18177014
NPT370 Cell Line NCI-H23 Homo sapiens TGI = 2754.23 nM 17958396
NPT370 Cell Line NCI-H23 Homo sapiens GI50 = 1412.54 nM 17958396
NPT370 Cell Line NCI-H23 Homo sapiens LC50 = 5495.41 nM 17958396
NPT401 Cell Line 786-0 Homo sapiens TGI = 489.78 nM 22724531
NPT401 Cell Line 786-0 Homo sapiens LC50 = 1174.9 nM 22724531
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 = 1202.26 nM 17210778
NPT146 Cell Line SK-OV-3 Homo sapiens LC50 = 6309.57 nM 17220402
NPT148 Cell Line HCT-15 Homo sapiens GI50 = 223.87 nM 18180352
NPT148 Cell Line HCT-15 Homo sapiens TGI = 489.78 nM 18180352
NPT148 Cell Line HCT-15 Homo sapiens LC50 = 1230.27 nM 18180352
NPT90 Cell Line DU-145 Homo sapiens LC50 = 3981.07 nM 18591275
NPT90 Cell Line DU-145 Homo sapiens GI50 = 457.09 nM 18591275
NPT90 Cell Line DU-145 Homo sapiens TGI = 1584.89 nM 18591275
NPT81 Cell Line A549 Homo sapiens GI50 = 562.34 nM Open TG-GATES in vivo data: Hematology
NPT375 Cell Line Malme-3M Homo sapiens GI50 = 1288.25 nM Open TG-GATES in vivo data: Hematology
NPT375 Cell Line Malme-3M Homo sapiens TGI = 2754.23 nM Open TG-GATES in vivo data: Hematology
NPT375 Cell Line Malme-3M Homo sapiens LC50 = 5888.44 nM Open TG-GATES in vivo data: Hematology
NPT407 Cell Line COLO 205 Homo sapiens TGI = 1318.26 nM 25495219
NPT407 Cell Line COLO 205 Homo sapiens LC50 = 4365.16 nM 25495219
NPT385 Cell Line SR Homo sapiens LC50 = 3715.35 nM 17190444
NPT395 Cell Line SF-268 Homo sapiens LC50 = 6165.95 nM 12350138
NPT395 Cell Line SF-268 Homo sapiens TGI = 1862.09 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens LC50 = 5495.41 nM 8289060
NPT372 Cell Line HOP-92 Homo sapiens TGI = 2754.23 nM 17190464
NPT372 Cell Line HOP-92 Homo sapiens GI50 = 1348.96 nM 17190464
NPT371 Cell Line UO-31 Homo sapiens GI50 = 416.87 nM 18991460
NPT371 Cell Line UO-31 Homo sapiens TGI = 1445.44 nM 18991460

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC282233 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC95585
0.9368 High Similarity NPC469545
0.9368 High Similarity NPC5532
0.9368 High Similarity NPC61369
0.9263 High Similarity NPC274417
0.9158 High Similarity NPC269729
0.9 High Similarity NPC478057
0.898 High Similarity NPC471966
0.8889 High Similarity NPC475202
0.8889 High Similarity NPC475385
0.8889 High Similarity NPC475392
0.8842 High Similarity NPC328141
0.8835 High Similarity NPC275539
0.8835 High Similarity NPC189075
0.8812 High Similarity NPC95899
0.8812 High Similarity NPC275583
0.8776 High Similarity NPC219353
0.8776 High Similarity NPC471039
0.875 High Similarity NPC310546
0.8738 High Similarity NPC110496
0.8687 High Similarity NPC473456
0.8673 High Similarity NPC474727
0.8673 High Similarity NPC139570
0.866 High Similarity NPC295643
0.866 High Similarity NPC214756
0.866 High Similarity NPC272075
0.8654 High Similarity NPC89171
0.8654 High Similarity NPC476802
0.8641 High Similarity NPC102352
0.8632 High Similarity NPC474925
0.86 High Similarity NPC475876
0.86 High Similarity NPC478056
0.86 High Similarity NPC260149
0.86 High Similarity NPC58942
0.8586 High Similarity NPC200054
0.8586 High Similarity NPC29410
0.8571 High Similarity NPC471207
0.8571 High Similarity NPC471040
0.8571 High Similarity NPC74751
0.8557 High Similarity NPC145067
0.8557 High Similarity NPC4036
0.8557 High Similarity NPC233455
0.8557 High Similarity NPC230064
0.8557 High Similarity NPC158030
0.8557 High Similarity NPC65120
0.8542 High Similarity NPC477973
0.8515 High Similarity NPC293890
0.8515 High Similarity NPC293866
0.8515 High Similarity NPC472972
0.8515 High Similarity NPC471041
0.8505 High Similarity NPC194951
0.8505 High Similarity NPC12046
0.85 High Similarity NPC476879
0.85 High Similarity NPC476878
0.85 High Similarity NPC89225
0.8491 Intermediate Similarity NPC197428
0.8485 Intermediate Similarity NPC473240
0.8485 Intermediate Similarity NPC98639
0.8485 Intermediate Similarity NPC139459
0.8476 Intermediate Similarity NPC154608
0.8476 Intermediate Similarity NPC192813
0.8476 Intermediate Similarity NPC277017
0.8469 Intermediate Similarity NPC151722
0.8462 Intermediate Similarity NPC278628
0.8462 Intermediate Similarity NPC231530
0.8454 Intermediate Similarity NPC291028
0.8447 Intermediate Similarity NPC254202
0.8438 Intermediate Similarity NPC206060
0.8438 Intermediate Similarity NPC473229
0.8431 Intermediate Similarity NPC471412
0.8426 Intermediate Similarity NPC157441
0.8416 Intermediate Similarity NPC38296
0.8416 Intermediate Similarity NPC471038
0.8416 Intermediate Similarity NPC38471
0.8416 Intermediate Similarity NPC20479
0.8416 Intermediate Similarity NPC98837
0.8416 Intermediate Similarity NPC114274
0.8416 Intermediate Similarity NPC162459
0.8416 Intermediate Similarity NPC194196
0.8416 Intermediate Similarity NPC28864
0.8416 Intermediate Similarity NPC89099
0.84 Intermediate Similarity NPC476327
0.84 Intermediate Similarity NPC329910
0.84 Intermediate Similarity NPC476318
0.84 Intermediate Similarity NPC167193
0.84 Intermediate Similarity NPC472806
0.84 Intermediate Similarity NPC98874
0.8396 Intermediate Similarity NPC27814
0.8384 Intermediate Similarity NPC474529
0.8384 Intermediate Similarity NPC169751
0.8384 Intermediate Similarity NPC272635
0.8381 Intermediate Similarity NPC144854
0.8381 Intermediate Similarity NPC3316
0.8367 Intermediate Similarity NPC105189
0.8365 Intermediate Similarity NPC96268
0.8351 Intermediate Similarity NPC184663
0.8351 Intermediate Similarity NPC469546
0.835 Intermediate Similarity NPC136289
0.8333 Intermediate Similarity NPC104861
0.8333 Intermediate Similarity NPC90952
0.8333 Intermediate Similarity NPC277769
0.8333 Intermediate Similarity NPC476801
0.8333 Intermediate Similarity NPC471413
0.8317 Intermediate Similarity NPC189880
0.8317 Intermediate Similarity NPC26413
0.8317 Intermediate Similarity NPC10864
0.8317 Intermediate Similarity NPC108078
0.8302 Intermediate Similarity NPC293850
0.8302 Intermediate Similarity NPC94529
0.83 Intermediate Similarity NPC148523
0.83 Intermediate Similarity NPC470232
0.83 Intermediate Similarity NPC470229
0.8286 Intermediate Similarity NPC96377
0.8283 Intermediate Similarity NPC63118
0.8283 Intermediate Similarity NPC170220
0.8283 Intermediate Similarity NPC49776
0.8283 Intermediate Similarity NPC86368
0.8283 Intermediate Similarity NPC294263
0.8283 Intermediate Similarity NPC474436
0.8283 Intermediate Similarity NPC141497
0.8283 Intermediate Similarity NPC474185
0.8283 Intermediate Similarity NPC107674
0.8283 Intermediate Similarity NPC298554
0.8269 Intermediate Similarity NPC140723
0.8269 Intermediate Similarity NPC159442
0.8269 Intermediate Similarity NPC179208
0.8269 Intermediate Similarity NPC264048
0.8265 Intermediate Similarity NPC232202
0.8265 Intermediate Similarity NPC120840
0.8265 Intermediate Similarity NPC474728
0.8265 Intermediate Similarity NPC193750
0.8265 Intermediate Similarity NPC120968
0.8265 Intermediate Similarity NPC290614
0.8265 Intermediate Similarity NPC18872
0.8265 Intermediate Similarity NPC227467
0.8265 Intermediate Similarity NPC477872
0.8265 Intermediate Similarity NPC210037
0.8265 Intermediate Similarity NPC7260
0.8265 Intermediate Similarity NPC113989
0.8265 Intermediate Similarity NPC273621
0.8257 Intermediate Similarity NPC25909
0.8257 Intermediate Similarity NPC52634
0.8252 Intermediate Similarity NPC163963
0.8252 Intermediate Similarity NPC289148
0.8252 Intermediate Similarity NPC46848
0.8252 Intermediate Similarity NPC252614
0.8252 Intermediate Similarity NPC52899
0.8252 Intermediate Similarity NPC81530
0.8247 Intermediate Similarity NPC52169
0.8247 Intermediate Similarity NPC472802
0.8247 Intermediate Similarity NPC182797
0.8247 Intermediate Similarity NPC40552
0.8247 Intermediate Similarity NPC246708
0.8241 Intermediate Similarity NPC34315
0.8235 Intermediate Similarity NPC188833
0.8229 Intermediate Similarity NPC73038
0.8229 Intermediate Similarity NPC325594
0.8218 Intermediate Similarity NPC58052
0.8218 Intermediate Similarity NPC327179
0.8218 Intermediate Similarity NPC192428
0.8218 Intermediate Similarity NPC111684
0.8211 Intermediate Similarity NPC470812
0.8208 Intermediate Similarity NPC202524
0.8208 Intermediate Similarity NPC230541
0.82 Intermediate Similarity NPC470386
0.82 Intermediate Similarity NPC103527
0.82 Intermediate Similarity NPC159410
0.82 Intermediate Similarity NPC209868
0.82 Intermediate Similarity NPC159365
0.82 Intermediate Similarity NPC47853
0.82 Intermediate Similarity NPC470385
0.82 Intermediate Similarity NPC474963
0.82 Intermediate Similarity NPC222047
0.82 Intermediate Similarity NPC475118
0.819 Intermediate Similarity NPC475036
0.819 Intermediate Similarity NPC98603
0.819 Intermediate Similarity NPC255309
0.819 Intermediate Similarity NPC65523
0.819 Intermediate Similarity NPC470297
0.819 Intermediate Similarity NPC29705
0.8182 Intermediate Similarity NPC475708
0.8182 Intermediate Similarity NPC285184
0.8182 Intermediate Similarity NPC474525
0.8182 Intermediate Similarity NPC60755
0.8182 Intermediate Similarity NPC470590
0.8182 Intermediate Similarity NPC473798
0.8182 Intermediate Similarity NPC86266
0.8182 Intermediate Similarity NPC77099
0.8182 Intermediate Similarity NPC187722
0.8182 Intermediate Similarity NPC212301
0.8182 Intermediate Similarity NPC110657
0.8182 Intermediate Similarity NPC297265
0.8182 Intermediate Similarity NPC38754
0.8182 Intermediate Similarity NPC198054
0.8173 Intermediate Similarity NPC88203
0.8173 Intermediate Similarity NPC275990
0.8173 Intermediate Similarity NPC22388
0.8173 Intermediate Similarity NPC76866
0.8173 Intermediate Similarity NPC304832
0.8173 Intermediate Similarity NPC162973

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC282233 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8687 High Similarity NPD7902 Approved
0.8571 High Similarity NPD7748 Approved
0.8557 High Similarity NPD7515 Phase 2
0.8384 Intermediate Similarity NPD7900 Approved
0.8384 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.8218 Intermediate Similarity NPD4697 Phase 3
0.8073 Intermediate Similarity NPD6650 Approved
0.8073 Intermediate Similarity NPD6649 Approved
0.8058 Intermediate Similarity NPD7638 Approved
0.8056 Intermediate Similarity NPD6372 Approved
0.8056 Intermediate Similarity NPD6373 Approved
0.8 Intermediate Similarity NPD6079 Approved
0.7981 Intermediate Similarity NPD7640 Approved
0.7981 Intermediate Similarity NPD7639 Approved
0.798 Intermediate Similarity NPD5328 Approved
0.7963 Intermediate Similarity NPD6899 Approved
0.7963 Intermediate Similarity NPD6881 Approved
0.7959 Intermediate Similarity NPD3573 Approved
0.7944 Intermediate Similarity NPD6402 Approved
0.7944 Intermediate Similarity NPD6675 Approved
0.7944 Intermediate Similarity NPD7128 Approved
0.7944 Intermediate Similarity NPD5739 Approved
0.7921 Intermediate Similarity NPD6399 Phase 3
0.787 Intermediate Similarity NPD5697 Approved
0.7857 Intermediate Similarity NPD3618 Phase 1
0.7818 Intermediate Similarity NPD7290 Approved
0.7818 Intermediate Similarity NPD7102 Approved
0.7818 Intermediate Similarity NPD6883 Approved
0.7798 Intermediate Similarity NPD7320 Approved
0.7798 Intermediate Similarity NPD6011 Approved
0.7778 Intermediate Similarity NPD8328 Phase 3
0.7778 Intermediate Similarity NPD6008 Approved
0.7768 Intermediate Similarity NPD4632 Approved
0.7748 Intermediate Similarity NPD6847 Approved
0.7748 Intermediate Similarity NPD8130 Phase 1
0.7748 Intermediate Similarity NPD6617 Approved
0.7748 Intermediate Similarity NPD6869 Approved
0.7727 Intermediate Similarity NPD6012 Approved
0.7727 Intermediate Similarity NPD6013 Approved
0.7727 Intermediate Similarity NPD6014 Approved
0.7706 Intermediate Similarity NPD5701 Approved
0.77 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD5221 Approved
0.7692 Intermediate Similarity NPD5222 Approved
0.7692 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7679 Intermediate Similarity NPD6882 Approved
0.7679 Intermediate Similarity NPD8297 Approved
0.7647 Intermediate Similarity NPD8034 Phase 2
0.7647 Intermediate Similarity NPD8035 Phase 2
0.7619 Intermediate Similarity NPD5173 Approved
0.7589 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7568 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7565 Intermediate Similarity NPD6009 Approved
0.7521 Intermediate Similarity NPD6319 Approved
0.7521 Intermediate Similarity NPD7736 Approved
0.75 Intermediate Similarity NPD6684 Approved
0.75 Intermediate Similarity NPD7334 Approved
0.75 Intermediate Similarity NPD7146 Approved
0.75 Intermediate Similarity NPD7521 Approved
0.75 Intermediate Similarity NPD6409 Approved
0.75 Intermediate Similarity NPD7507 Approved
0.75 Intermediate Similarity NPD5330 Approved
0.7479 Intermediate Similarity NPD7604 Phase 2
0.7478 Intermediate Similarity NPD6868 Approved
0.7477 Intermediate Similarity NPD5285 Approved
0.7477 Intermediate Similarity NPD5286 Approved
0.7477 Intermediate Similarity NPD4696 Approved
0.7458 Intermediate Similarity NPD5983 Phase 2
0.7453 Intermediate Similarity NPD6083 Phase 2
0.7453 Intermediate Similarity NPD4755 Approved
0.7453 Intermediate Similarity NPD6084 Phase 2
0.7417 Intermediate Similarity NPD7492 Approved
0.7414 Intermediate Similarity NPD7115 Discovery
0.7407 Intermediate Similarity NPD5223 Approved
0.74 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7387 Intermediate Similarity NPD6412 Phase 2
0.7373 Intermediate Similarity NPD6054 Approved
0.7355 Intermediate Similarity NPD6336 Discontinued
0.7355 Intermediate Similarity NPD6616 Approved
0.7353 Intermediate Similarity NPD6903 Approved
0.7353 Intermediate Similarity NPD6672 Approved
0.7353 Intermediate Similarity NPD5737 Approved
0.735 Intermediate Similarity NPD6335 Approved
0.7339 Intermediate Similarity NPD5226 Approved
0.7339 Intermediate Similarity NPD5225 Approved
0.7339 Intermediate Similarity NPD5224 Approved
0.7339 Intermediate Similarity NPD4633 Approved
0.7339 Intermediate Similarity NPD5211 Phase 2
0.7339 Intermediate Similarity NPD7632 Discontinued
0.7328 Intermediate Similarity NPD6274 Approved
0.7317 Intermediate Similarity NPD7319 Approved
0.7315 Intermediate Similarity NPD4700 Approved
0.7308 Intermediate Similarity NPD6411 Approved
0.73 Intermediate Similarity NPD3665 Phase 1
0.73 Intermediate Similarity NPD4786 Approved
0.73 Intermediate Similarity NPD3133 Approved
0.73 Intermediate Similarity NPD3666 Approved
0.7295 Intermediate Similarity NPD7078 Approved
0.7288 Intermediate Similarity NPD7101 Approved
0.7288 Intermediate Similarity NPD7100 Approved
0.7282 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD5175 Approved
0.7273 Intermediate Similarity NPD5174 Approved
0.7273 Intermediate Similarity NPD3667 Approved
0.7265 Intermediate Similarity NPD6317 Approved
0.7265 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7264 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.725 Intermediate Similarity NPD6370 Approved
0.7238 Intermediate Similarity NPD4202 Approved
0.7227 Intermediate Similarity NPD6059 Approved
0.7222 Intermediate Similarity NPD5696 Approved
0.7207 Intermediate Similarity NPD5141 Approved
0.7203 Intermediate Similarity NPD6313 Approved
0.7203 Intermediate Similarity NPD6314 Approved
0.7196 Intermediate Similarity NPD7614 Phase 1
0.7193 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD4634 Approved
0.7168 Intermediate Similarity NPD6686 Approved
0.7168 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD6016 Approved
0.7167 Intermediate Similarity NPD6015 Approved
0.7157 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD8293 Discontinued
0.7143 Intermediate Similarity NPD7645 Phase 2
0.7117 Intermediate Similarity NPD4754 Approved
0.7115 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD6101 Approved
0.7107 Intermediate Similarity NPD5988 Approved
0.7105 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD5695 Phase 3
0.7075 Intermediate Similarity NPD5778 Approved
0.7075 Intermediate Similarity NPD5779 Approved
0.7071 Intermediate Similarity NPD4695 Discontinued
0.7064 Intermediate Similarity NPD4225 Approved
0.7059 Intermediate Similarity NPD1694 Approved
0.7037 Intermediate Similarity NPD7732 Phase 3
0.7025 Intermediate Similarity NPD6909 Approved
0.7025 Intermediate Similarity NPD6908 Approved
0.7018 Intermediate Similarity NPD4729 Approved
0.7018 Intermediate Similarity NPD4730 Approved
0.7018 Intermediate Similarity NPD5128 Approved
0.7018 Intermediate Similarity NPD5168 Approved
0.6991 Remote Similarity NPD4767 Approved
0.6991 Remote Similarity NPD4768 Approved
0.6952 Remote Similarity NPD4753 Phase 2
0.6952 Remote Similarity NPD6904 Approved
0.6952 Remote Similarity NPD6673 Approved
0.6952 Remote Similarity NPD6080 Approved
0.6944 Remote Similarity NPD5210 Approved
0.6944 Remote Similarity NPD4629 Approved
0.6931 Remote Similarity NPD4752 Clinical (unspecified phase)
0.693 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6897 Remote Similarity NPD5248 Approved
0.6897 Remote Similarity NPD5249 Phase 3
0.6897 Remote Similarity NPD5251 Approved
0.6897 Remote Similarity NPD5169 Approved
0.6897 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6897 Remote Similarity NPD5250 Approved
0.6897 Remote Similarity NPD5247 Approved
0.6897 Remote Similarity NPD5135 Approved
0.6869 Remote Similarity NPD6115 Approved
0.6869 Remote Similarity NPD6697 Approved
0.6869 Remote Similarity NPD6118 Approved
0.6869 Remote Similarity NPD6114 Approved
0.6852 Remote Similarity NPD6001 Approved
0.6838 Remote Similarity NPD5217 Approved
0.6838 Remote Similarity NPD5216 Approved
0.6838 Remote Similarity NPD5215 Approved
0.6838 Remote Similarity NPD5127 Approved
0.6827 Remote Similarity NPD5279 Phase 3
0.6825 Remote Similarity NPD6033 Approved
0.6822 Remote Similarity NPD5281 Approved
0.6822 Remote Similarity NPD5284 Approved
0.6796 Remote Similarity NPD3668 Phase 3
0.678 Remote Similarity NPD6053 Discontinued
0.6774 Remote Similarity NPD6067 Discontinued
0.6765 Remote Similarity NPD4223 Phase 3
0.6765 Remote Similarity NPD4221 Approved
0.6735 Remote Similarity NPD3703 Phase 2
0.6733 Remote Similarity NPD7525 Registered
0.6731 Remote Similarity NPD5329 Approved
0.6699 Remote Similarity NPD4788 Approved
0.6698 Remote Similarity NPD5208 Approved
0.6667 Remote Similarity NPD5167 Approved
0.6667 Remote Similarity NPD6117 Approved
0.6667 Remote Similarity NPD5693 Phase 1
0.6667 Remote Similarity NPD6050 Approved
0.6667 Remote Similarity NPD6098 Approved
0.6639 Remote Similarity NPD7327 Approved
0.6639 Remote Similarity NPD7328 Approved
0.6636 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6635 Remote Similarity NPD4197 Approved
0.6617 Remote Similarity NPD6333 Approved
0.6617 Remote Similarity NPD6334 Approved
0.66 Remote Similarity NPD6116 Phase 1
0.6585 Remote Similarity NPD7516 Approved
0.6583 Remote Similarity NPD8133 Approved
0.6574 Remote Similarity NPD5692 Phase 3
0.6574 Remote Similarity NPD5207 Approved

Structure

External Identifiers

PubChem CID   23424928
ChEMBL   CHEMBL250071
ZINC  

Physicochemical Properties

Molecular Weight:  458.30
ALogP:  0.2698
MLogP:  3.99
XLogP:  6.185
# Rotatable Bonds:  12
Polar Surface Area:  80.67
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  33

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