Natural Product: NPC149300

Natural Product ID:  NPC149300
Common Name:   Tannic Acid
IUPAC Name:  
Synonyms:   E181; Tannic Acid
Molecular Formula:   C76H52O46
Standard InCHIKey:  LRBQNJMCXXYXIU-PPKXGCFTSA-N
Standard InCHI:  InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
Canonical SMILES:  O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)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
NPO914 Smilacis glabrae rhixoma NA NA NA TCMSP*
NPO3912 Areca catechu Species Arecaceae Eukaryota TCMSP*
NPO9328 Dioscoreaebulbiferae NA NA NA TCMSP*
NPO14715 Trollius chinensis Species Ranunculaceae Eukaryota TCMSP*
NPO6805 Cortex hibisci NA NA NA TCMSP*
NPO24260 Sapindi mukorossiperic arpium NA NA NA TCMSP*
NPO27178 Ilicis purpureae folium NA NA NA TCMSP*
NPO29547 Broussonetiae fructus NA NA NA TCMSP*
NPO27942 Herba pyrolae NA NA NA TCMSP*
NPO29551 Mori fructus NA NA NA TCMSP*
NPO6444 Humulus scandens Species Cannabaceae Eukaryota TCMSP*
NPO14886 Radix aconiti kusnezoffii Species Lymnaeidae Eukaryota TCMSP*
NPO8014 Sterculiae lychnophorae semen NA NA NA TCMSP*
NPO29586 Gleditsiae fructus abnormalis NA NA NA TCMSP*
NPO29695 Gleditsiae spina NA NA NA TCMSP*
NPO28450 Phyllanthus emblica Species Phyllanthaceae Eukaryota TM-MC*
NPO26650 Terminalia chebula Species Combretaceae Eukaryota TM-MC*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TM-MC*
NPO26371 Sorghum bicolor Species Poaceae Eukaryota TCMID*
NPO3846 Melia indica Species Meliaceae Eukaryota TCMID*
NPO21331 Syzygium samarangense Species Myrtaceae Eukaryota UNPD*
NPO21454 Iodes cirrhosa Species Icacinaceae Eukaryota UNPD*
NPO18024 Acacia pruinosa Species Fabaceae Eukaryota UNPD*
NPO14318 Lespedeza davidii Species Fabaceae Eukaryota UNPD*
NPO28293 Aegilops geniculata Species Poaceae Eukaryota UNPD*
NPO20444 Corticium caeruleum Species Plakinidae Eukaryota UNPD*
NPO18228 Cycas beddomei Species Cycadaceae Eukaryota UNPD*
NPO29553 Hordei fructus germinatus NA NA NA TCMSP*
NPO19676 Lunulatae herba NA NA NA TCMSP*
NPO15557 Menispermi rhizoma NA NA NA TCMSP*
NPO5800 Radix salviae Species Lymnaeidae Eukaryota TCMSP*
NPO7317 Citrus aurantium Species Rutaceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified ED50 = 2.9 nM 12039563
NPT2 Others Unspecified Inhibition = 74 % 2478667
NPT26 Individual Protein Reverse transcriptase Human immunodeficiency virus 1 IC50 < 50 ug/ml 1710653
NPT2 Others Unspecified IC50 = 29 nM 1324983
NPT2 Others Unspecified IC50 = 410 nM 1324983
NPT45 Individual Protein Ubiquitin carboxyl-terminal hydrolase 2 Homo sapiens Potency = 5011.9 nM PubChem BioAssay data set
NPT2 Others Unspecified IC50 > 100000 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 12995.3 nM PubChem BioAssay data set
NPT3 Individual Protein Thioredoxin glutathione reductase Schistosoma mansoni Potency = 44668.4 nM PubChem BioAssay data set
NPT864 Individual Protein Lethal(3)malignant brain tumor-like protein 1 Homo sapiens Potency = 100 nM PubChem BioAssay data set
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Potency = 707.9 nM PubChem BioAssay data set
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 28183.8 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 95.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 25929 nM PubChem BioAssay data set
NPT4 Individual Protein Large T antigen Simian virus 40 IC50 < 160 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 1412.5 nM PubChem BioAssay data set
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency 794.3 nM PubChem BioAssay data set
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency 20587.8 nM PubChem BioAssay data set
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 75900 nM 21669522
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 32800 nM 21669522
NPT1063 Individual Protein Carbonic anhydrase VI Homo sapiens Ki = 17800 nM 21669522
NPT2243 Individual Protein Carbonic anhydrase Dicentrarchus labrax Ki = 9410 nM 21669522
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 9285 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 70794.6 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 11689.1 nM PubChem BioAssay data set
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis Potency 23934.1 nM PubChem BioAssay data set
NPT2966 Individual Protein T-complex protein 1 subunit beta Macaaca fascicularis Potency 31622.8 nM PubChem BioAssay data set
NPT68 Individual Protein Aldose reductase Rattus norvegicus IC50 = 346 nM DrugMatrix in vitro pharmacology data
NPT2 Others Unspecified IC50 = 1335 nM DrugMatrix in vitro pharmacology data
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 = 919 nM DrugMatrix in vitro pharmacology data
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens IC50 = 4607.4 nM DrugMatrix in vitro pharmacology data
NPT253 Individual Protein HMG-CoA reductase Homo sapiens IC50 = 3127 nM DrugMatrix in vitro pharmacology data
NPT255 Individual Protein Leukotriene C4 synthase Cavia porcellus IC50 = 2715 nM DrugMatrix in vitro pharmacology data
NPT257 Individual Protein Arachidonate 15-lipoxygenase Oryctolagus cuniculus IC50 = 268 nM DrugMatrix in vitro pharmacology data
NPT2 Others Unspecified IC50 = 714 nM DrugMatrix in vitro pharmacology data
NPT2 Others Unspecified IC50 = 1043 nM DrugMatrix in vitro pharmacology data
NPT273 Individual Protein Phosphodiesterase 5A Homo sapiens IC50 = 4703 nM DrugMatrix in vitro pharmacology data
NPT281 Individual Protein MAP kinase ERK1 Homo sapiens IC50 = 4052 nM DrugMatrix in vitro pharmacology data
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens IC50 = 185 nM DrugMatrix in vitro pharmacology data
NPT283 Individual Protein MAP kinase p38 alpha Homo sapiens IC50 = 375 nM DrugMatrix in vitro pharmacology data
NPT14 Individual Protein Tyrosine-protein kinase FYN Homo sapiens IC50 = 22 nM DrugMatrix in vitro pharmacology data
NPT13 Individual Protein Tyrosine-protein kinase LCK Homo sapiens IC50 = 79 nM DrugMatrix in vitro pharmacology data
NPT300 Individual Protein Thromboxane-A synthase Homo sapiens IC50 = 325 nM DrugMatrix in vitro pharmacology data
NPT2 Others Unspecified Potency 11220.2 nM PubChem BioAssay data set
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency 36588.1 nM PubChem BioAssay data set
NPT530 Organism Caenorhabditis elegans Caenorhabditis elegans Activity = 17.6 % 21805983
NPT530 Organism Caenorhabditis elegans Caenorhabditis elegans Activity = 3.2 % 21805983
NPT530 Organism Caenorhabditis elegans Caenorhabditis elegans Activity = 0.1 nM 21805983
NPT2 Others Unspecified IC50 > 300000 nM 23394144
NPT2 Others Unspecified Potency 19952.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 25118.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4610.9 nM PubChem BioAssay data set
NPT920 Individual Protein Alpha-synuclein Homo sapiens Potency 11220.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4217.2 nM PubChem BioAssay data set
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency 11220.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Inhibition = 76.31 % 23434134
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens IC50 = 4168.69 nM 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Ki = 3230 nM 23571415
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 18.66 % 23571415
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens IC50 = 2630.27 nM 23571415
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Ki = 1460 nM 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 10.59 % 23571415
NPT2 Others Unspecified Potency 5623.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6007 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 13448.1 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 5904.1 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 33491.5 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 18504.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 28183.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16640 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21131.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16492 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16930.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5262 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13217.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2660.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10405.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2371 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10000 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3349.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 20762.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 26603.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3757.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5353.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 22095 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 18504.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9439.2 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 7562.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 18995.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10499.1 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 13217.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9520.5 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 1.1 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 7497.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6740 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 14830.4 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 5.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10590.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9357.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6682.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 11883.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5955.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29849.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 353.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1310 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 18833.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 35481.3 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 16640 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 11780.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 14698.5 nM PubChem BioAssay data set

  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 NPC149300 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
0.9506 High Similarity NPC658
0.9506 High Similarity NPC95421
0.9506 High Similarity NPC198125
0.9506 High Similarity NPC197708
0.9494 High Similarity NPC141331
0.9494 High Similarity NPC318826
0.9494 High Similarity NPC114791
0.9494 High Similarity NPC210501
0.9494 High Similarity NPC104222
0.939 High Similarity NPC102851
0.939 High Similarity NPC5786
0.9341 High Similarity NPC80956
0.9325 High Similarity NPC473818
0.9317 High Similarity NPC285108
0.9317 High Similarity NPC33298
0.9313 High Similarity NPC289346
0.9308 High Similarity NPC172419
0.9308 High Similarity NPC238419
0.9245 High Similarity NPC239019
0.9245 High Similarity NPC247629
0.9198 High Similarity NPC90905
0.9198 High Similarity NPC4013
0.9187 High Similarity NPC1913
0.9181 High Similarity NPC260521
0.9181 High Similarity NPC469649
0.9172 High Similarity NPC8940
0.913 High Similarity NPC289811
0.913 High Similarity NPC160780
0.9128 High Similarity NPC240200
0.9128 High Similarity NPC142291
0.9128 High Similarity NPC158214
0.9128 High Similarity NPC7839
0.9128 High Similarity NPC290289
0.9128 High Similarity NPC223534
0.9112 High Similarity NPC471030
0.9107 High Similarity NPC297574
0.9107 High Similarity NPC472723
0.9102 High Similarity NPC163165
0.9075 High Similarity NPC160543
0.9075 High Similarity NPC472724
0.9075 High Similarity NPC469652
0.9075 High Similarity NPC93065
0.9075 High Similarity NPC472720
0.9075 High Similarity NPC472721
0.9075 High Similarity NPC187632
0.9075 High Similarity NPC31208
0.9074 High Similarity NPC476373
0.9074 High Similarity NPC239966
0.9074 High Similarity NPC166277
0.9074 High Similarity NPC203020
0.9074 High Similarity NPC119125
0.907 High Similarity NPC65489
0.907 High Similarity NPC475179
0.9068 High Similarity NPC133984
0.9057 High Similarity NPC16024
0.9057 High Similarity NPC3746
0.9057 High Similarity NPC44260
0.9057 High Similarity NPC61152
0.9057 High Similarity NPC205037
0.9042 High Similarity NPC100251
0.9024 High Similarity NPC227297
0.9023 High Similarity NPC40078
0.9023 High Similarity NPC97924
0.9023 High Similarity NPC471091
0.9018 High Similarity NPC472859
0.9018 High Similarity NPC25389
0.9018 High Similarity NPC311803
0.9017 High Similarity NPC173872
0.9017 High Similarity NPC269046
0.9017 High Similarity NPC119094
0.9012 High Similarity NPC74319
0.9012 High Similarity NPC469650
0.9012 High Similarity NPC474093
0.9012 High Similarity NPC261623
0.9012 High Similarity NPC111490
0.9012 High Similarity NPC104910
0.9012 High Similarity NPC287872
0.9006 High Similarity NPC123259
0.9006 High Similarity NPC129533
0.9006 High Similarity NPC97119
0.9006 High Similarity NPC135831
0.9006 High Similarity NPC297503
0.8994 High Similarity NPC79736
0.8994 High Similarity NPC67629
0.8988 High Similarity NPC98583
0.8988 High Similarity NPC172033
0.8988 High Similarity NPC175230
0.8988 High Similarity NPC88560
0.8982 High Similarity NPC204937
0.8982 High Similarity NPC149011
0.8976 High Similarity NPC261411
0.8976 High Similarity NPC190204
0.8976 High Similarity NPC43918
0.8963 High Similarity NPC476372
0.8963 High Similarity NPC476371
0.896 High Similarity NPC237202
0.8953 High Similarity NPC231254
0.8951 High Similarity NPC472860
0.8941 High Similarity NPC267549
0.8938 High Similarity NPC310661
0.8938 High Similarity NPC105827
0.8935 High Similarity NPC84482
0.8935 High Similarity NPC169645
0.8929 High Similarity NPC65333
0.892 High Similarity NPC476358
0.8909 High Similarity NPC121290
0.8908 High Similarity NPC477083
0.8908 High Similarity NPC477081
0.8896 High Similarity NPC87317
0.8895 High Similarity NPC470718
0.8895 High Similarity NPC35924
0.8895 High Similarity NPC199172
0.8889 High Similarity NPC291948
0.8889 High Similarity NPC300845
0.8889 High Similarity NPC318432
0.8889 High Similarity NPC88803
0.8889 High Similarity NPC250436
0.8889 High Similarity NPC104983
0.8882 High Similarity NPC472991
0.8882 High Similarity NPC191046
0.8882 High Similarity NPC194095
0.8882 High Similarity NPC469888
0.8882 High Similarity NPC472992
0.8882 High Similarity NPC327032
0.8876 High Similarity NPC472993
0.8876 High Similarity NPC473550
0.8869 High Similarity NPC47521
0.8869 High Similarity NPC476365
0.8862 High Similarity NPC311389
0.8862 High Similarity NPC128403
0.8862 High Similarity NPC470271
0.8857 High Similarity NPC201814
0.8855 High Similarity NPC142614
0.8851 High Similarity NPC72554
0.8851 High Similarity NPC97817
0.8851 High Similarity NPC30011
0.8848 High Similarity NPC148273
0.8844 High Similarity NPC470713
0.8844 High Similarity NPC21359
0.8844 High Similarity NPC470717
0.8844 High Similarity NPC25946
0.8844 High Similarity NPC470720
0.8844 High Similarity NPC460984
0.8841 High Similarity NPC53889
0.8841 High Similarity NPC24164
0.8837 High Similarity NPC117668
0.8837 High Similarity NPC469371
0.8834 High Similarity NPC114179
0.8834 High Similarity NPC156818
0.8834 High Similarity NPC68324
0.8834 High Similarity NPC160512
0.8834 High Similarity NPC289322
0.8834 High Similarity NPC38779
0.883 High Similarity NPC113836
0.883 High Similarity NPC476620
0.883 High Similarity NPC196127
0.883 High Similarity NPC37668
0.883 High Similarity NPC476622
0.883 High Similarity NPC476618
0.883 High Similarity NPC476623
0.883 High Similarity NPC267680
0.883 High Similarity NPC293626
0.883 High Similarity NPC476619
0.883 High Similarity NPC253521
0.883 High Similarity NPC258044
0.883 High Similarity NPC217387
0.883 High Similarity NPC476621
0.882 High Similarity NPC3474
0.882 High Similarity NPC189312
0.8817 High Similarity NPC67134
0.8817 High Similarity NPC47140
0.8814 High Similarity NPC477082
0.8807 High Similarity NPC264302
0.8805 High Similarity NPC92117
0.8802 High Similarity NPC175793
0.8793 High Similarity NPC295625
0.8793 High Similarity NPC473554
0.8793 High Similarity NPC470719
0.8786 High Similarity NPC162394
0.8786 High Similarity NPC241781
0.8786 High Similarity NPC156785
0.8773 High Similarity NPC134925
0.8773 High Similarity NPC471405
0.8772 High Similarity NPC61904
0.8772 High Similarity NPC144097
0.8765 High Similarity NPC166674
0.8765 High Similarity NPC219600
0.8765 High Similarity NPC46640
0.8765 High Similarity NPC34436
0.8765 High Similarity NPC263119
0.8758 High Similarity NPC36130
0.8758 High Similarity NPC134905
0.8757 High Similarity NPC181778
0.8757 High Similarity NPC470272
0.875 High Similarity NPC116745
0.8742 High Similarity NPC142528
0.8742 High Similarity NPC248257
0.8742 High Similarity NPC120621
0.8736 High Similarity NPC275977
0.8736 High Similarity NPC223860

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC149300 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
0.8889 High Similarity NPD4868 Clinical (unspecified phase)
0.8817 High Similarity NPD7993 Clinical (unspecified phase)
0.8647 High Similarity NPD7472 Approved
0.8588 High Similarity NPD7054 Approved
0.8538 High Similarity NPD7074 Phase 3
0.8497 Intermediate Similarity NPD7808 Phase 3
0.8497 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8439 Intermediate Similarity NPD7251 Discontinued
0.8421 Intermediate Similarity NPD3818 Discontinued
0.8382 Intermediate Similarity NPD6797 Phase 2
0.8229 Intermediate Similarity NPD7685 Pre-registration
0.8204 Intermediate Similarity NPD1465 Phase 2
0.8198 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8198 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8198 Intermediate Similarity NPD6166 Phase 2
0.8166 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8136 Intermediate Similarity NPD8313 Approved
0.8136 Intermediate Similarity NPD8312 Approved
0.8121 Intermediate Similarity NPD1653 Approved
0.8111 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.8103 Intermediate Similarity NPD7228 Approved
0.8061 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.8057 Intermediate Similarity NPD5844 Phase 1
0.8036 Intermediate Similarity NPD1934 Approved
0.7988 Intermediate Similarity NPD8455 Phase 2
0.7955 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7907 Intermediate Similarity NPD6234 Discontinued
0.7882 Intermediate Similarity NPD2801 Approved
0.7882 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7862 Intermediate Similarity NPD230 Phase 1
0.7845 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7836 Intermediate Similarity NPD3817 Phase 2
0.7791 Intermediate Similarity NPD3882 Suspended
0.7772 Intermediate Similarity NPD8151 Discontinued
0.7771 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7758 Intermediate Similarity NPD6190 Approved
0.7746 Intermediate Similarity NPD7075 Discontinued
0.773 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.773 Intermediate Similarity NPD7266 Discontinued
0.7722 Intermediate Similarity NPD7240 Approved
0.7722 Intermediate Similarity NPD6559 Discontinued
0.7719 Intermediate Similarity NPD37 Approved
0.7714 Intermediate Similarity NPD7199 Phase 2
0.7688 Intermediate Similarity NPD4965 Approved
0.7688 Intermediate Similarity NPD4967 Phase 2
0.7688 Intermediate Similarity NPD4966 Approved
0.7684 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.767 Intermediate Similarity NPD6232 Discontinued
0.7665 Intermediate Similarity NPD1511 Approved
0.764 Intermediate Similarity NPD7473 Discontinued
0.7627 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7614 Intermediate Similarity NPD6959 Discontinued
0.7602 Intermediate Similarity NPD4380 Phase 2
0.7586 Intermediate Similarity NPD7768 Phase 2
0.7574 Intermediate Similarity NPD1512 Approved
0.7572 Intermediate Similarity NPD7819 Suspended
0.7572 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7558 Intermediate Similarity NPD7411 Suspended
0.7529 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7529 Intermediate Similarity NPD5402 Approved
0.7458 Intermediate Similarity NPD5494 Approved
0.7443 Intermediate Similarity NPD3749 Approved
0.7429 Intermediate Similarity NPD5353 Approved
0.7403 Intermediate Similarity NPD3751 Discontinued
0.7381 Intermediate Similarity NPD4628 Phase 3
0.7374 Intermediate Similarity NPD3787 Discontinued
0.7365 Intermediate Similarity NPD1549 Phase 2
0.7353 Intermediate Similarity NPD6799 Approved
0.7341 Intermediate Similarity NPD7458 Discontinued
0.7337 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7337 Intermediate Similarity NPD7783 Phase 2
0.7333 Intermediate Similarity NPD7680 Approved
0.7326 Intermediate Similarity NPD5403 Approved
0.7314 Intermediate Similarity NPD6801 Discontinued
0.7306 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7278 Intermediate Similarity NPD9269 Phase 2
0.7278 Intermediate Similarity NPD3750 Approved
0.7256 Intermediate Similarity NPD1613 Approved
0.7256 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7245 Intermediate Similarity NPD7435 Discontinued
0.7239 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD8127 Discontinued
0.7219 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD447 Suspended
0.7212 Intermediate Similarity NPD1933 Approved
0.7209 Intermediate Similarity NPD5401 Approved
0.7209 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7208 Intermediate Similarity NPD7870 Phase 2
0.7208 Intermediate Similarity NPD7871 Phase 2
0.7178 Intermediate Similarity NPD3027 Phase 3
0.716 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD9494 Approved
0.7143 Intermediate Similarity NPD1551 Phase 2
0.7128 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7114 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7114 Intermediate Similarity NPD7874 Approved
0.711 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.711 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7102 Intermediate Similarity NPD6599 Discontinued
0.71 Intermediate Similarity NPD7585 Approved
0.7092 Intermediate Similarity NPD6779 Approved
0.7092 Intermediate Similarity NPD6776 Approved
0.7092 Intermediate Similarity NPD6777 Approved
0.7092 Intermediate Similarity NPD6782 Approved
0.7092 Intermediate Similarity NPD6781 Approved
0.7092 Intermediate Similarity NPD6780 Approved
0.7092 Intermediate Similarity NPD6778 Approved
0.7083 Intermediate Similarity NPD1510 Phase 2
0.7076 Intermediate Similarity NPD8166 Discontinued
0.7071 Intermediate Similarity NPD7697 Approved
0.7071 Intermediate Similarity NPD7698 Approved
0.7071 Intermediate Similarity NPD7696 Phase 3
0.7062 Intermediate Similarity NPD6386 Approved
0.7062 Intermediate Similarity NPD6385 Approved
0.7059 Intermediate Similarity NPD7039 Approved
0.7059 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD7038 Approved
0.705 Intermediate Similarity NPD7583 Approved
0.7049 Intermediate Similarity NPD5242 Approved
0.7041 Intermediate Similarity NPD2796 Approved
0.7025 Intermediate Similarity NPD9268 Approved
0.7024 Intermediate Similarity NPD7097 Phase 1
0.7017 Intermediate Similarity NPD919 Approved
0.7015 Intermediate Similarity NPD7701 Phase 2
0.6988 Remote Similarity NPD6233 Phase 2
0.6982 Remote Similarity NPD3748 Approved
0.6977 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6977 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6963 Remote Similarity NPD8434 Phase 2
0.6957 Remote Similarity NPD3926 Phase 2
0.695 Remote Similarity NPD8320 Phase 1
0.695 Remote Similarity NPD8319 Approved
0.6949 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6946 Remote Similarity NPD943 Approved
0.6939 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6938 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6935 Remote Similarity NPD6823 Phase 2
0.6931 Remote Similarity NPD7549 Discontinued
0.6919 Remote Similarity NPD6674 Discontinued
0.6914 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6914 Remote Similarity NPD2533 Approved
0.6914 Remote Similarity NPD2532 Approved
0.6914 Remote Similarity NPD2534 Approved
0.6912 Remote Similarity NPD7801 Approved
0.6904 Remote Similarity NPD7700 Phase 2
0.6904 Remote Similarity NPD7699 Phase 2
0.6881 Remote Similarity NPD7584 Approved
0.6875 Remote Similarity NPD6273 Approved
0.6875 Remote Similarity NPD8150 Discontinued
0.6857 Remote Similarity NPD7390 Discontinued
0.6854 Remote Similarity NPD3226 Approved
0.6845 Remote Similarity NPD1240 Approved
0.6842 Remote Similarity NPD2935 Discontinued
0.6837 Remote Similarity NPD6535 Approved
0.6837 Remote Similarity NPD6534 Approved
0.6829 Remote Similarity NPD1203 Approved
0.6826 Remote Similarity NPD6798 Discontinued
0.6826 Remote Similarity NPD3764 Approved
0.6811 Remote Similarity NPD7229 Phase 3
0.6807 Remote Similarity NPD6832 Phase 2
0.6807 Remote Similarity NPD4908 Phase 1
0.68 Remote Similarity NPD7440 Discontinued
0.679 Remote Similarity NPD1091 Approved
0.6778 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6776 Remote Similarity NPD6971 Discontinued
0.6768 Remote Similarity NPD3225 Approved
0.6765 Remote Similarity NPD1607 Approved
0.6757 Remote Similarity NPD1247 Approved
0.675 Remote Similarity NPD9545 Approved
0.675 Remote Similarity NPD7501 Clinical (unspecified phase)
0.6744 Remote Similarity NPD6100 Approved
0.6744 Remote Similarity NPD6099 Approved
0.6742 Remote Similarity NPD920 Approved
0.6737 Remote Similarity NPD5953 Discontinued
0.6726 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6724 Remote Similarity NPD1652 Phase 2
0.6723 Remote Similarity NPD642 Clinical (unspecified phase)
0.6723 Remote Similarity NPD7422 Clinical (unspecified phase)
0.672 Remote Similarity NPD7286 Phase 2
0.6706 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6686 Remote Similarity NPD7003 Approved
0.6667 Remote Similarity NPD4357 Discontinued
0.6667 Remote Similarity NPD7177 Discontinued
0.6667 Remote Similarity NPD3455 Phase 2
0.6646 Remote Similarity NPD1608 Approved
0.6633 Remote Similarity NPD4287 Approved
0.6629 Remote Similarity NPD1243 Approved
0.6616 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6616 Remote Similarity NPD6213 Phase 3
0.6616 Remote Similarity NPD6212 Phase 3
0.661 Remote Similarity NPD643 Clinical (unspecified phase)
0.6608 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6608 Remote Similarity NPD6355 Discontinued
0.6608 Remote Similarity NPD5124 Phase 1
0.6591 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6591 Remote Similarity NPD4110 Phase 3
0.659 Remote Similarity NPD4308 Phase 3

Structure

External Identifiers

PubChem CID   16129778
ChEMBL   CHEMBL506247
ZINC  

Physicochemical Properties

Molecular Weight:  1700.17
ALogP:  -12.6304
MLogP:  4.76
XLogP:  2.662
# Rotatable Bonds:  56
Polar Surface Area:  777.98
# H-Bond Aceptor:  16
# H-Bond Donor:  25
# Rings:  11
# Heavy Atoms:  122

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