Natural Product: NPC46190

Natural Product ID:  NPC46190
Common Name:   Dioscin
IUPAC Name:  
Synonyms:   Dioscin
Molecular Formula:   C45H72O16
Standard InCHIKey:  VNONINPVFQTJOC-ZGXDEBHDSA-N
Standard InCHI:  InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
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
NPO24833 Dioscorea polystachya Species Dioscoreaceae Eukaryota TM-MC*
NPO18064 Lycopodium paniculatum Species Lycopodiaceae Eukaryota UNPD*
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota UNPD*
NPO22402 Lupinus mutabilis Species Fabaceae Eukaryota UNPD*
NPO4863 Dioscorea futschauensis Species Dioscoreaceae Eukaryota TM-MC*
NPO22018 Hydrangea chinensis Species Hydrangeaceae Eukaryota UNPD*
NPO16398 Nicotiana alata Species Solanaceae Eukaryota UNPD*
NPO1103 Dioscorea japonica Species Dioscoreaceae Eukaryota TM-MC*
NPO14832 Calocedrus macrolepis Species Cupressaceae Eukaryota UNPD*
NPO23067 Shorea maranti Species Dipterocarpaceae Eukaryota UNPD*
NPO14409 Dioscorea nipponica Species Dioscoreaceae Eukaryota TM-MC*
NPO10175 Anaptychia obscura Species Physciaceae Eukaryota UNPD*
NPO19377 Podocarpus blumei Species Podocarpaceae Eukaryota UNPD*
NPO7863 Dioscorea opposita Species Dioscoreaceae Eukaryota TM-MC*
NPO18272 Mikania oblongifolia Species Asteraceae Eukaryota UNPD*
NPO20860 Lygodium pinnatifidum Species Lygodiaceae Eukaryota UNPD*
NPO9089 Dioscorea panthaica Species Dioscoreaceae Eukaryota TM-MC*
NPO636 Heloniopsis orientalis Species Melanthiaceae Eukaryota UNPD*
NPO13869 Ranunculus bulbosus Species Ranunculaceae Eukaryota UNPD*
NPO17650 Dioscorea septemloba Species Dioscoreaceae Eukaryota TM-MC*
NPO433 Geranium sibiricum Species Geraniaceae Eukaryota UNPD*
NPO19314 Albizia schimperana Species Fabaceae Eukaryota UNPD*
NPO27472 Daiswa polyphylla Species Melanthiaceae Eukaryota TM-MC*
NPO8075 Cacospongia scalaris Species Thorectidae Eukaryota UNPD*
NPO27385 Calamus insignis Species Sparidae Eukaryota UNPD*
NPO11331 Phellinus tremulae Species Hymenochaetaceae Eukaryota UNPD*
NPO25611 Smilax china Species Smilacaceae Eukaryota TM-MC*
NPO13433 Adenium obesum Species Apocynaceae Eukaryota UNPD*
NPO19249 Garcinia latissima Species Clusiaceae Eukaryota UNPD*
NPO7639 Senecio isatideus Species Asteraceae Eukaryota UNPD*
NPO7132 Smilax glabra Species Smilacaceae Eukaryota TM-MC*
NPO12113 Aconitum forrestii Species Ranunculaceae Eukaryota UNPD*
NPO20565 Aplysina fulva Species Aplysinidae Eukaryota UNPD*
NPO16274 Calonectria lauri Species Nectriaceae Eukaryota UNPD*
NPO22303 Rhizoma paridis NA NA NA TCMID*
NPO127 Phragmites australis Species Poaceae Eukaryota UNPD*
NPO18442 Capsicum baccatum Species Solanaceae Eukaryota UNPD*
NPO4582 Baphicacanthus cusia Species Acanthaceae Eukaryota UNPD*
NPO18682 Piper puberulum Species Piperaceae Eukaryota UNPD*
NPO20244 Melicope semecarpifolia Species Rutaceae Eukaryota UNPD*
NPO16571 Canarium muelleri Species Burseraceae Eukaryota UNPD*
NPO9099 Carissa spinarum Species Apocynaceae Eukaryota UNPD*
NPO14266 Borassus flabellifer Species Arecaceae Eukaryota UNPD*
NPO17793 Parkia javanica Species Fabaceae Eukaryota UNPD*
NPO4593 Lagerstroemia indica Species Lythraceae Eukaryota UNPD*
NPO1463 Corethrodendron scoparium Species Fabaceae Eukaryota UNPD*
NPO26918 Taricha granulosa Species Salamandridae Eukaryota UNPD*
NPO15183 Salvia horminum Species Lamiaceae Eukaryota UNPD*
NPO22836 Alpinia mutica Species Zingiberaceae Eukaryota UNPD*
NPO8770 Euphorbia wallichii Species Euphorbiaceae Eukaryota UNPD*
NPO15880 Microlepia marginata Species Dennstaedtiaceae Eukaryota UNPD*
NPO19581 Marchantia polymorpha Species Marchantiaceae Eukaryota UNPD*
NPO12967 Reseda suffruticosa Species Resedaceae Eukaryota UNPD*
NPO20402 Ageratina gilbertii Species Asteraceae Eukaryota UNPD*
NPO2708 Agaricus nebularis Species Agaricaceae Eukaryota UNPD*
NPO17338 Solanum asperum Species Solanaceae Eukaryota UNPD*
NPO17509 Gentiana bellidifolia Species Gentianaceae Eukaryota UNPD*
NPO22826 Buxus rolfei Species Buxaceae Eukaryota UNPD*
NPO18940 Selinum papyraceum Species Apiaceae Eukaryota UNPD*
NPO18778 Paullinia pinnata Species Sapindaceae Eukaryota UNPD*
NPO14902 Pteris marginata Species Pteridaceae Eukaryota UNPD*
NPO23001 Halimium umbellatum Species Cistaceae Eukaryota UNPD*
NPO2263 Croton megistocarpus Species Euphorbiaceae Eukaryota UNPD*
NPO19842 Sideritis condensata Species Lamiaceae Eukaryota UNPD*
NPO18860 Pelea madagascarica Species Bovidae Eukaryota UNPD*
NPO19525 Tephrosia bracteolata Species Geometridae Eukaryota UNPD*
NPO19447 Daphniphyllum subverticillatum Species Daphniphyllaceae Eukaryota UNPD*
NPO14100 Persea kusanoi Species Lauraceae Eukaryota UNPD*
NPO7802 Dacrycarpus vieillardii Species Podocarpaceae Eukaryota UNPD*
NPO18361 Mollugo cerviana Species Molluginaceae Eukaryota UNPD*
NPO11662 Solanum virginianum Species Solanaceae Eukaryota UNPD*
NPO14627 Caloscypha fulgens Species Caloscyphaceae Eukaryota UNPD*
NPO15886 Lepidium campestre Species Brassicaceae Eukaryota UNPD*
NPO19722 Tephrosia odorata Species Geometridae Eukaryota UNPD*
NPO19098 Hypotrachyna quaesita Species Parmeliaceae Eukaryota UNPD*
NPO3545 Dracaena draco Species Asparagaceae Eukaryota bark PMID[12828464]
NPO15686 Calyx cucumis Species Phloeodictyidae Eukaryota TCMSP*
NPO17406 Calophyllum lanigerum Species Calophyllaceae Eukaryota UNPD*
NPO1768 Sansevieria ehrenbergii Species Asparagaceae Eukaryota Africa PMID[15921418]
NPO914 Smilacis glabrae rhixoma NA NA NA TCMSP*
NPO18364 Genista lusitanica Species Fabaceae Eukaryota UNPD*
NPO18608 Fagopyrum cymosum Species Polygonaceae Eukaryota UNPD*
NPO25611 Smilax china Species Smilacaceae Eukaryota TCMSP*
NPO16148 Neoboutonia glabrescens Species Euphorbiaceae Eukaryota UNPD*
NPO19482 Tapinoma nigerrimum Species Formicidae Eukaryota UNPD*
NPO11694 Asparagus cochinchinensis Species Asparagaceae Eukaryota TM-MC*
NPO12900 Sarcococca hookeriana Species Buxaceae Eukaryota UNPD*
NPO17648 Subergorgia hicksoni Species Subergorgiidae Eukaryota UNPD*
NPO18540 Berkheya radula Species Asteraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 = 4200 nM 16905317
NPT20 Organism Candida albicans Candida albicans MIC = 1.56 ug/ml 3373231
NPT20 Organism Candida albicans Candida albicans MIC = 3.12 ug/ml 3373231
NPT20 Organism Candida albicans Candida albicans MIC = 6.25 ug/ml 3373231
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans MIC = 25 ug/ml 3373231
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 25 ug/ml 3373231
NPT185 Organism Aspergillus flavus Aspergillus flavus MIC = 100 ug/ml 3373231
NPT87 Organism Aspergillus fumigatus Aspergillus fumigatus MIC = 50 ug/ml 3373231
NPT330 Organism Trichophyton mentagrophytes Trichophyton mentagrophytes MIC = 6.25 ug/ml 3373231
NPT32 Organism Mus musculus Mus musculus LD50 = 38 mg/kg 3373231
NPT32 Organism Mus musculus Mus musculus LD50 = 10 mg/kg 3373231
NPT116 Cell Line HL-60 Homo sapiens IC50 = 2000 nM 12828464
NPT2 Others Unspecified IC50 = 3800 nM 12088425
NPT1851 Cell Line Col2 Homo sapiens IC50 = 2800 nM 12088425
NPT91 Cell Line KB Homo sapiens IC50 = 20700 nM 12088425
NPT2 Others Unspecified IC50 > 23000 nM 12088425
NPT858 Cell Line LNCaP Homo sapiens IC50 = 1700 nM 12088425
NPT1034 Cell Line Lu1 Homo sapiens IC50 = 1200 nM 12088425
NPT83 Cell Line MCF7 Homo sapiens IC50 = 22400 nM 12088425
NPT147 Cell Line SK-MEL-2 Homo sapiens IC50 = 1800 nM 12088425
NPT168 Cell Line P388 Mus musculus IC50 = 21900 nM 12088425
NPT2345 Cell Line SW626 Homo sapiens IC50 = 3100 nM 12088425
NPT1034 Cell Line Lu1 Homo sapiens Inhibition = 24.6 % 12088425
NPT2345 Cell Line SW626 Homo sapiens Inhibition = 4.1 % 12088425
NPT858 Cell Line LNCaP Homo sapiens Inhibition = 36.9 % 12088425
NPT147 Cell Line SK-MEL-2 Homo sapiens Inhibition = 2.3 % 12088425
NPT91 Cell Line KB Homo sapiens Inhibition = 79 % 12088425
NPT83 Cell Line MCF7 Homo sapiens Inhibition = 0 % 12088425
NPT168 Cell Line P388 Mus musculus Inhibition = 0 % 12088425
NPT1034 Cell Line Lu1 Homo sapiens Inhibition = 0 % 12088425
NPT2345 Cell Line SW626 Homo sapiens Inhibition = 8.7 % 12088425
NPT858 Cell Line LNCaP Homo sapiens Inhibition = 35.9 % 12088425
NPT147 Cell Line SK-MEL-2 Homo sapiens Inhibition = 0 % 12088425
NPT91 Cell Line KB Homo sapiens Inhibition = 3.6 % 12088425
NPT83 Cell Line MCF7 Homo sapiens Inhibition = 7.3 % 12088425
NPT32 Organism Mus musculus Mus musculus Activity = 0.8 ug 12088425
NPT32 Organism Mus musculus Mus musculus Activity = 0.45 ug 12088425
NPT32 Organism Mus musculus Mus musculus Activity = -0.65 ug 12088425
NPT32 Organism Mus musculus Mus musculus Activity = 7.1 % 12088425
NPT32 Organism Mus musculus Mus musculus Activity = 8.4 % 12088425
NPT32 Organism Mus musculus Mus musculus Activity = 8.6 % 12088425
NPT168 Cell Line P388 Mus musculus ED50 > 10 ug/ml 15921418
NPT1081 Cell Line BXPC-3 Homo sapiens GI50 = 1.3 ug/ml 15921418
NPT83 Cell Line MCF7 Homo sapiens GI50 = 0.68 ug/ml 15921418
NPT395 Cell Line SF-268 Homo sapiens GI50 = 1.2 ug/ml 15921418
NPT397 Cell Line NCI-H460 Homo sapiens GI50 = 1.8 ug/ml 15921418
NPT575 Cell Line KM-20L2 Homo sapiens GI50 = 1.3 ug/ml 15921418
NPT90 Cell Line DU-145 Homo sapiens GI50 > 10 ug/ml 15921418
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans MIC = 1 ug/ml 15921418
NPT20 Organism Candida albicans Candida albicans MIC = 2 ug/ml 15921418
NPT1118 Organism Streptococcus pneumoniae Streptococcus pneumoniae MIC = 32 ug/ml 15921418
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC = 4 ug/ml 15921418
NPT858 Cell Line LNCaP Homo sapiens GI = 37 % 19161316
NPT858 Cell Line LNCaP Homo sapiens GI = 36 % 19161316
NPT1034 Cell Line Lu1 Homo sapiens GI = 25 % 19161316
NPT1034 Cell Line Lu1 Homo sapiens GI = 0 % 19161316
NPT91 Cell Line KB Homo sapiens ED50 = 0.021 nM 19161316
NPT91 Cell Line KB Homo sapiens GI = 4 % 19161316
NPT858 Cell Line LNCaP Homo sapiens ED50 = 1.7 nM 19161316
NPT1034 Cell Line Lu1 Homo sapiens ED50 = 1.2 nM 19161316
NPT91 Cell Line KB Homo sapiens GI = 79 % 19161316
NPT1312 Cell Line SW1990 Homo sapiens IC50 = 500 nM 19362474
NPT1081 Cell Line BXPC-3 Homo sapiens IC50 = 700 nM 19362474
NPT1313 Cell Line Capan-2 Homo sapiens IC50 = 50 nM 19362474
NPT461 Cell Line PANC-1 Homo sapiens IC50 = 810 nM 19362474
NPT81 Cell Line A549 Homo sapiens IC50 = 700 nM 19362474
NPT181 Cell Line Bel-7402 Homo sapiens IC50 = 230 nM 19362474
NPT179 Cell Line A2780 Homo sapiens IC50 = 4460 nM 19362474
NPT180 Cell Line HCT-8 Homo sapiens IC50 = 560 nM 19362474
NPT83 Cell Line MCF7 Homo sapiens IC50 = 1030 nM 19362474
NPT180 Cell Line HCT-8 Homo sapiens IC50 = 351 nM 21482468
NPT181 Cell Line Bel-7402 Homo sapiens IC50 = 930 nM 21482468
NPT1085 Cell Line KETR3 Homo sapiens IC50 = 447 nM 21482468
NPT179 Cell Line A2780 Homo sapiens IC50 = 581 nM 21482468
NPT83 Cell Line MCF7 Homo sapiens IC50 = 879 nM 21482468
NPT81 Cell Line A549 Homo sapiens IC50 = 454 nM 21482468
NPT547 Cell Line BGC-823 Homo sapiens IC50 = 268 nM 21482468
NPT179 Cell Line A2780 Homo sapiens IC50 = 870 nM 22429911
NPT181 Cell Line Bel-7402 Homo sapiens IC50 = 810 nM 22429911
NPT180 Cell Line HCT-8 Homo sapiens IC50 = 340 nM 22429911
NPT91 Cell Line KB Homo sapiens IC50 = 530 nM 22429911
NPT547 Cell Line BGC-823 Homo sapiens IC50 = 1080 nM 22429911
NPT165 Cell Line HeLa Homo sapiens IC50 = 500 nM 22429911
NPT81 Cell Line A549 Homo sapiens IC50 = 810 nM 22429911
NPT116 Cell Line HL-60 Homo sapiens IC50 = 3800 nM 22405922
NPT2 Others Unspecified Inhibition = 59.8 % 23621869
NPT2 Others Unspecified Inhibition = 78.4 % 23621869
NPT2 Others Unspecified Inhibition = 84.7 % 23621869
NPT2 Others Unspecified Inhibition = 91.4 % 23621869
NPT2 Others Unspecified Inhibition = 97.8 % 23621869
NPT2 Others Unspecified Inhibition = 93.1 % 23621869
NPT2 Others Unspecified IC10 = 0.3 nM 23621869
NPT111 Cell Line K562 Homo sapiens IC10 = 0.4 nM 23621869
NPT2 Others Unspecified IC50 = 3300 nM 23621869
NPT111 Cell Line K562 Homo sapiens IC50 = 4700 nM 23621869
NPT317 Uncleic Acid Nucleic Acid Ratio = 0.771 23396419
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Ki = 1430 nM 23396419
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Ki = 4550 nM 23396419
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Ki = 8290 nM 23396419
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Ki = 1030 nM 23396419

  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 NPC46190 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 NPC244086
1.0 High Similarity NPC232054
1.0 High Similarity NPC22779
1.0 High Similarity NPC248746
1.0 High Similarity NPC171073
1.0 High Similarity NPC95051
1.0 High Similarity NPC218571
1.0 High Similarity NPC300557
1.0 High Similarity NPC102016
1.0 High Similarity NPC194207
1.0 High Similarity NPC475550
1.0 High Similarity NPC249265
1.0 High Similarity NPC84956
1.0 High Similarity NPC477809
1.0 High Similarity NPC470433
1.0 High Similarity NPC475333
1.0 High Similarity NPC208383
1.0 High Similarity NPC150372
1.0 High Similarity NPC309278
1.0 High Similarity NPC224098
1.0 High Similarity NPC73243
1.0 High Similarity NPC6806
0.9901 High Similarity NPC87998
0.9901 High Similarity NPC224314
0.9901 High Similarity NPC269297
0.9901 High Similarity NPC23808
0.9901 High Similarity NPC477811
0.9901 High Similarity NPC222202
0.99 High Similarity NPC98696
0.9804 High Similarity NPC477032
0.9804 High Similarity NPC475247
0.9804 High Similarity NPC476547
0.9804 High Similarity NPC294129
0.9804 High Similarity NPC124677
0.9804 High Similarity NPC477028
0.9804 High Similarity NPC13193
0.98 High Similarity NPC230507
0.98 High Similarity NPC161676
0.98 High Similarity NPC470432
0.98 High Similarity NPC305423
0.98 High Similarity NPC283829
0.98 High Similarity NPC113044
0.98 High Similarity NPC94272
0.98 High Similarity NPC14704
0.9709 High Similarity NPC31896
0.9709 High Similarity NPC263359
0.9709 High Similarity NPC244431
0.9709 High Similarity NPC32361
0.9709 High Similarity NPC42171
0.9709 High Similarity NPC210569
0.9706 High Similarity NPC247037
0.97 High Similarity NPC181845
0.9615 High Similarity NPC79900
0.9608 High Similarity NPC477026
0.9608 High Similarity NPC477027
0.9608 High Similarity NPC40440
0.9608 High Similarity NPC475670
0.9608 High Similarity NPC70204
0.9608 High Similarity NPC42482
0.9608 High Similarity NPC306131
0.9524 High Similarity NPC11548
0.9524 High Similarity NPC477810
0.9524 High Similarity NPC167183
0.9524 High Similarity NPC32707
0.9524 High Similarity NPC477808
0.9519 High Similarity NPC254255
0.9519 High Similarity NPC308140
0.9515 High Similarity NPC141433
0.951 High Similarity NPC476541
0.951 High Similarity NPC476540
0.951 High Similarity NPC476539
0.951 High Similarity NPC476538
0.9434 High Similarity NPC477030
0.9434 High Similarity NPC63609
0.9434 High Similarity NPC477029
0.9434 High Similarity NPC477031
0.9429 High Similarity NPC476546
0.9423 High Similarity NPC197231
0.9346 High Similarity NPC477807
0.934 High Similarity NPC208832
0.9333 High Similarity NPC19888
0.9333 High Similarity NPC112274
0.9314 High Similarity NPC474569
0.9314 High Similarity NPC309448
0.9314 High Similarity NPC473923
0.9314 High Similarity NPC473476
0.9314 High Similarity NPC242748
0.9245 High Similarity NPC476693
0.9245 High Similarity NPC51154
0.9245 High Similarity NPC307642
0.9245 High Similarity NPC469347
0.9245 High Similarity NPC469348
0.9238 High Similarity NPC13190
0.9238 High Similarity NPC470748
0.9231 High Similarity NPC302057
0.9223 High Similarity NPC226642
0.9223 High Similarity NPC190395
0.9208 High Similarity NPC272015
0.9174 High Similarity NPC195560
0.9174 High Similarity NPC229962
0.9135 High Similarity NPC220427
0.9135 High Similarity NPC295980
0.9126 High Similarity NPC26798
0.9091 High Similarity NPC50689
0.9091 High Similarity NPC198325
0.9091 High Similarity NPC207243
0.9091 High Similarity NPC233391
0.9083 High Similarity NPC475357
0.9074 High Similarity NPC148965
0.9065 High Similarity NPC476671
0.9048 High Similarity NPC476835
0.9038 High Similarity NPC63368
0.9038 High Similarity NPC14946
0.9038 High Similarity NPC208650
0.9038 High Similarity NPC473469
0.9029 High Similarity NPC221562
0.9029 High Similarity NPC470885
0.9029 High Similarity NPC187400
0.901 High Similarity NPC282669
0.9009 High Similarity NPC476543
0.9009 High Similarity NPC249553
0.9009 High Similarity NPC476545
0.9009 High Similarity NPC476544
0.9009 High Similarity NPC182900
0.9 High Similarity NPC476085
0.9 High Similarity NPC243728
0.9 High Similarity NPC473633
0.9 High Similarity NPC473890
0.8991 High Similarity NPC20979
0.8952 High Similarity NPC128123
0.8952 High Similarity NPC51172
0.8952 High Similarity NPC159005
0.8952 High Similarity NPC7213
0.8952 High Similarity NPC49032
0.8952 High Similarity NPC125324
0.8952 High Similarity NPC6931
0.8952 High Similarity NPC180183
0.8952 High Similarity NPC246124
0.8942 High Similarity NPC269627
0.8942 High Similarity NPC208477
0.8942 High Similarity NPC208594
0.8942 High Similarity NPC194842
0.8942 High Similarity NPC152584
0.8942 High Similarity NPC160816
0.8942 High Similarity NPC127801
0.8942 High Similarity NPC69737
0.8929 High Similarity NPC43842
0.8929 High Similarity NPC305771
0.8929 High Similarity NPC15918
0.8929 High Similarity NPC94072
0.8929 High Similarity NPC169816
0.8911 High Similarity NPC158088
0.8909 High Similarity NPC476692
0.8909 High Similarity NPC476691
0.8909 High Similarity NPC475403
0.8909 High Similarity NPC160888
0.8909 High Similarity NPC10366
0.8889 High Similarity NPC144068
0.8879 High Similarity NPC114188
0.8879 High Similarity NPC92710
0.8868 High Similarity NPC151134
0.8868 High Similarity NPC250089
0.8868 High Similarity NPC14630
0.8868 High Similarity NPC157530
0.8857 High Similarity NPC181467
0.885 High Similarity NPC202261
0.885 High Similarity NPC295133
0.885 High Similarity NPC256983
0.885 High Similarity NPC257207
0.885 High Similarity NPC106589
0.8846 High Similarity NPC475365
0.8835 High Similarity NPC312553
0.8835 High Similarity NPC288694
0.8835 High Similarity NPC159036
0.8829 High Similarity NPC161738
0.8818 High Similarity NPC476690
0.8818 High Similarity NPC100048
0.8785 High Similarity NPC470867
0.875 High Similarity NPC131479
0.875 High Similarity NPC120123
0.875 High Similarity NPC475701
0.875 High Similarity NPC472252
0.875 High Similarity NPC114874
0.875 High Similarity NPC475358
0.875 High Similarity NPC245280
0.875 High Similarity NPC16520
0.875 High Similarity NPC473566
0.875 High Similarity NPC189852
0.875 High Similarity NPC155010
0.875 High Similarity NPC123796
0.875 High Similarity NPC157659
0.875 High Similarity NPC211879
0.875 High Similarity NPC473020
0.875 High Similarity NPC213190
0.875 High Similarity NPC31907
0.875 High Similarity NPC286969
0.875 High Similarity NPC8039
0.875 High Similarity NPC16573
0.8738 High Similarity NPC267510
0.8738 High Similarity NPC470434

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC46190 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
0.8261 Intermediate Similarity NPD8377 Approved
0.8261 Intermediate Similarity NPD8294 Approved
0.8235 Intermediate Similarity NPD8171 Discontinued
0.8197 Intermediate Similarity NPD8450 Suspended
0.819 Intermediate Similarity NPD8378 Approved
0.819 Intermediate Similarity NPD8380 Approved
0.819 Intermediate Similarity NPD8296 Approved
0.819 Intermediate Similarity NPD8379 Approved
0.819 Intermediate Similarity NPD8033 Approved
0.819 Intermediate Similarity NPD8335 Approved
0.8115 Intermediate Similarity NPD8449 Approved
0.8 Intermediate Similarity NPD6412 Phase 2
0.7778 Intermediate Similarity NPD7328 Approved
0.7778 Intermediate Similarity NPD7327 Approved
0.7739 Intermediate Similarity NPD8133 Approved
0.7712 Intermediate Similarity NPD7516 Approved
0.7583 Intermediate Similarity NPD7503 Approved
0.75 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7339 Intermediate Similarity NPD7507 Approved
0.7241 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7236 Intermediate Similarity NPD6370 Approved
0.7222 Intermediate Similarity NPD7736 Approved
0.7177 Intermediate Similarity NPD8328 Phase 3
0.7165 Intermediate Similarity NPD7319 Approved
0.7143 Intermediate Similarity NPD8293 Discontinued
0.7107 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD6054 Approved
0.7073 Intermediate Similarity NPD6059 Approved
0.7059 Intermediate Similarity NPD6928 Phase 2
0.7009 Intermediate Similarity NPD6686 Approved
0.7 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.6916 Remote Similarity NPD7524 Approved
0.6905 Remote Similarity NPD6067 Discontinued
0.69 Remote Similarity NPD6942 Approved
0.69 Remote Similarity NPD7339 Approved
0.688 Remote Similarity NPD6016 Approved
0.688 Remote Similarity NPD8515 Approved
0.688 Remote Similarity NPD8517 Approved
0.688 Remote Similarity NPD6015 Approved
0.688 Remote Similarity NPD8516 Approved
0.685 Remote Similarity NPD7492 Approved
0.6825 Remote Similarity NPD5988 Approved
0.6797 Remote Similarity NPD6616 Approved
0.6792 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6759 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6746 Remote Similarity NPD8513 Phase 3
0.6744 Remote Similarity NPD7078 Approved
0.6731 Remote Similarity NPD7525 Registered
0.6698 Remote Similarity NPD6695 Phase 3
0.6694 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6639 Remote Similarity NPD6882 Approved
0.6639 Remote Similarity NPD8297 Approved
0.6635 Remote Similarity NPD7645 Phase 2
0.6607 Remote Similarity NPD6399 Phase 3
0.6606 Remote Similarity NPD7750 Discontinued
0.6565 Remote Similarity NPD6033 Approved
0.656 Remote Similarity NPD6009 Approved
0.6535 Remote Similarity NPD6319 Approved
0.6505 Remote Similarity NPD6933 Approved
0.6481 Remote Similarity NPD4786 Approved
0.6479 Remote Similarity NPD7625 Phase 1
0.6476 Remote Similarity NPD6929 Approved
0.6471 Remote Similarity NPD4785 Approved
0.6471 Remote Similarity NPD4784 Approved
0.6466 Remote Similarity NPD7638 Approved
0.6452 Remote Similarity NPD4632 Approved
0.6446 Remote Similarity NPD7320 Approved
0.6436 Remote Similarity NPD4243 Approved
0.6417 Remote Similarity NPD5739 Approved
0.6417 Remote Similarity NPD7128 Approved
0.6417 Remote Similarity NPD6675 Approved
0.6417 Remote Similarity NPD6008 Approved
0.6417 Remote Similarity NPD6402 Approved
0.6415 Remote Similarity NPD6931 Approved
0.6415 Remote Similarity NPD6930 Phase 2
0.641 Remote Similarity NPD7640 Approved
0.641 Remote Similarity NPD7639 Approved
0.6393 Remote Similarity NPD6373 Approved
0.6393 Remote Similarity NPD6372 Approved
0.6379 Remote Similarity NPD6083 Phase 2
0.6379 Remote Similarity NPD6084 Phase 2
0.6348 Remote Similarity NPD7991 Discontinued
0.6343 Remote Similarity NPD5956 Approved
0.6311 Remote Similarity NPD6926 Approved
0.6311 Remote Similarity NPD6924 Approved
0.6311 Remote Similarity NPD6881 Approved
0.6311 Remote Similarity NPD6899 Approved
0.6296 Remote Similarity NPD3667 Approved
0.629 Remote Similarity NPD6649 Approved
0.629 Remote Similarity NPD8130 Phase 1
0.629 Remote Similarity NPD6650 Approved
0.6286 Remote Similarity NPD6932 Approved
0.6286 Remote Similarity NPD5776 Phase 2
0.6286 Remote Similarity NPD6925 Approved
0.6262 Remote Similarity NPD4748 Discontinued
0.6239 Remote Similarity NPD4755 Approved
0.623 Remote Similarity NPD5701 Approved
0.623 Remote Similarity NPD5697 Approved
0.6228 Remote Similarity NPD7087 Discontinued
0.6226 Remote Similarity NPD7145 Approved
0.621 Remote Similarity NPD7290 Approved
0.621 Remote Similarity NPD6883 Approved
0.621 Remote Similarity NPD7102 Approved
0.621 Remote Similarity NPD4634 Approved
0.6195 Remote Similarity NPD4753 Phase 2
0.6195 Remote Similarity NPD6051 Approved
0.6182 Remote Similarity NPD3133 Approved
0.6182 Remote Similarity NPD3666 Approved
0.6182 Remote Similarity NPD3665 Phase 1
0.6174 Remote Similarity NPD4202 Approved
0.6172 Remote Similarity NPD7115 Discovery
0.6168 Remote Similarity NPD6683 Phase 2
0.616 Remote Similarity NPD6617 Approved
0.616 Remote Similarity NPD6847 Approved
0.616 Remote Similarity NPD6869 Approved
0.6136 Remote Similarity NPD7604 Phase 2
0.6134 Remote Similarity NPD5285 Approved
0.6134 Remote Similarity NPD4700 Approved
0.6134 Remote Similarity NPD5286 Approved
0.6134 Remote Similarity NPD4696 Approved
0.6129 Remote Similarity NPD6014 Approved
0.6129 Remote Similarity NPD6012 Approved
0.6129 Remote Similarity NPD6013 Approved
0.6126 Remote Similarity NPD6893 Approved
0.6121 Remote Similarity NPD7748 Approved
0.6117 Remote Similarity NPD7151 Approved
0.6117 Remote Similarity NPD7152 Approved
0.6117 Remote Similarity NPD7150 Approved
0.6111 Remote Similarity NPD7514 Phase 3
0.6111 Remote Similarity NPD6053 Discontinued
0.6107 Remote Similarity NPD5983 Phase 2
0.6106 Remote Similarity NPD6903 Approved
0.6106 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6102 Remote Similarity NPD7902 Approved
0.6095 Remote Similarity NPD5275 Approved
0.6095 Remote Similarity NPD4190 Phase 3
0.6087 Remote Similarity NPD7637 Suspended
0.6087 Remote Similarity NPD8034 Phase 2
0.6087 Remote Similarity NPD8035 Phase 2
0.6083 Remote Similarity NPD4159 Approved
0.6078 Remote Similarity NPD6923 Approved
0.6078 Remote Similarity NPD6922 Approved
0.6074 Remote Similarity NPD8336 Approved
0.6074 Remote Similarity NPD8337 Approved
0.6071 Remote Similarity NPD7521 Approved
0.6071 Remote Similarity NPD6684 Approved
0.6071 Remote Similarity NPD5330 Approved
0.6071 Remote Similarity NPD6409 Approved
0.6071 Remote Similarity NPD7146 Approved
0.6071 Remote Similarity NPD7334 Approved
0.6068 Remote Similarity NPD5695 Phase 3
0.6055 Remote Similarity NPD6902 Approved
0.6053 Remote Similarity NPD5328 Approved
0.605 Remote Similarity NPD5696 Approved
0.605 Remote Similarity NPD4225 Approved
0.6048 Remote Similarity NPD6011 Approved
0.6045 Remote Similarity NPD6336 Discontinued
0.6033 Remote Similarity NPD5226 Approved
0.6033 Remote Similarity NPD5211 Phase 2
0.6033 Remote Similarity NPD4633 Approved
0.6033 Remote Similarity NPD5224 Approved
0.6033 Remote Similarity NPD5225 Approved
0.6032 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6019 Remote Similarity NPD4195 Approved
0.6019 Remote Similarity NPD7143 Approved
0.6019 Remote Similarity NPD7144 Approved
0.6016 Remote Similarity NPD4767 Approved
0.6016 Remote Similarity NPD4768 Approved
0.5984 Remote Similarity NPD5174 Approved
0.5984 Remote Similarity NPD5175 Approved
0.5963 Remote Similarity NPD7509 Discontinued
0.5963 Remote Similarity NPD7332 Phase 2
0.595 Remote Similarity NPD5223 Approved
0.5948 Remote Similarity NPD7515 Phase 2
0.5948 Remote Similarity NPD6079 Approved
0.5935 Remote Similarity NPD5141 Approved
0.5932 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5932 Remote Similarity NPD4629 Approved
0.5932 Remote Similarity NPD5210 Approved
0.5929 Remote Similarity NPD3618 Phase 1
0.592 Remote Similarity NPD4729 Approved
0.592 Remote Similarity NPD4730 Approved
0.5917 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5909 Remote Similarity NPD6898 Phase 1
0.5902 Remote Similarity NPD7632 Discontinued
0.5893 Remote Similarity NPD3668 Phase 3
0.5882 Remote Similarity NPD8074 Phase 3
0.5877 Remote Similarity NPD4251 Approved
0.5877 Remote Similarity NPD4250 Approved
0.5873 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5862 Remote Similarity NPD3168 Discontinued
0.5856 Remote Similarity NPD4223 Phase 3
0.5856 Remote Similarity NPD4221 Approved
0.5854 Remote Similarity NPD4754 Approved
0.5849 Remote Similarity NPD1811 Approved
0.5849 Remote Similarity NPD1810 Approved
0.5847 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5847 Remote Similarity NPD7900 Approved
0.5846 Remote Similarity NPD6274 Approved
0.5841 Remote Similarity NPD7520 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   119245
ChEMBL   CHEMBL507001
ZINC  

Physicochemical Properties

Molecular Weight:  868.48
ALogP:  -3.9636
MLogP:  4.65
XLogP:  2.836
# Rotatable Bonds:  21
Polar Surface Area:  235.68
# H-Bond Aceptor:  16
# H-Bond Donor:  8
# Rings:  9
# Heavy Atoms:  61

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