Natural Product: NPC128248

Natural Product ID:  NPC128248
Common Name:   Dehydroabietic Acid
IUPAC Name:   (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Synonyms:   Dehydroabietic Acid
Molecular Formula:   C20H28O2
Standard InCHIKey:  NFWKVWVWBFBAOV-MISYRCLQSA-N
Standard InCHI:  InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
Canonical SMILES:  OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)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
NPO33152 calceolaria pinifolia Species Calceolariaceae Eukaryota Aerial parts 46 km west of Puesto de Gendarmeria in the province of San Juan, Argentina (30°21'S; 69°40'W) 1997-JAN PMID[12608857]
NPO28253 Ceratiomyxa fruticulosa Species Ceratiomyxaceae Eukaryota UNPD*
NPO849 Euonymus tingens Species Celastraceae Eukaryota UNPD*
NPO27878 Viola hondoensis Species Violaceae Eukaryota UNPD*
NPO1255 Waitzia acuminata Species Asteraceae Eukaryota UNPD*
NPO1406 Centaurea zuccariniana Species Asteraceae Eukaryota UNPD*
NPO2905 Tinospora hainanensis Species Menispermaceae Eukaryota UNPD*
NPO8513 Pseudomonas fluorescens Species Pseudomonadaceae Bacteria UNPD*
NPO33340 picea glehni Species Pinaceae Eukaryota Stem barks PMID[10869208]
NPO27681 Mikania grazielae Species Asteraceae Eukaryota UNPD*
NPO28305 Daphnandra johnsonii Species Atherospermataceae Eukaryota UNPD*
NPO24264 Pinus luchuensis Species Pinaceae Eukaryota PMID[12502340]
NPO28555 Adina trichotoma Species Rubiaceae Eukaryota UNPD*
NPO28074 Dianella revoluta Species Xanthorrhoeaceae Eukaryota UNPD*
NPO15487 Gymnopus confluens Species Omphalotaceae Eukaryota UNPD*
NPO2882 Abies georgei Species Pinaceae Eukaryota Aerial parts Zhongdian city, Yunnan Province of China PMID[20022253]
NPO27532 Lamprolobium fruticosum Species Fabaceae Eukaryota UNPD*
NPO5584 Aldisa sanguinea Species Dorididae Eukaryota UNPD*
NPO27689 Mentha pulegium Species Lamiaceae Eukaryota UNPD*
NPO4564 Anguilla japonica Species Anguillidae Eukaryota UNPD*
NPO6457 Pinus strobus Species Pinaceae Eukaryota UNPD*
NPO422 Euphorbia cornigera Species Euphorbiaceae Eukaryota UNPD*
NPO28568 Hippeastrum aulicum Species Amaryllidaceae Eukaryota UNPD*
NPO16983 Persea obovatifolia Species Lauraceae Eukaryota UNPD*
NPO3956 Maesa ramentacea Species Primulaceae Eukaryota UNPD*
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota UNPD*
NPO7449 Eleutherobia albiflora Species Alcyoniidae Eukaryota UNPD*
NPO20121 Afraegle paniculata Species Rutaceae Eukaryota UNPD*
NPO8086 Lepechinia caulescens Species Lamiaceae Eukaryota UNPD*
NPO12068 Firmiana simplex Species Malvaceae Eukaryota UNPD*
NPO2408 Millettia laurentii Species Fabaceae Eukaryota UNPD*
NPO27334 Siphula roccellaeformis Species Icmadophilaceae Eukaryota UNPD*
NPO4274 Alcyonium utinomii Species Alcyoniidae Eukaryota UNPD*
NPO24089 Alcea rosea Species Malvaceae Eukaryota UNPD*
NPO28262 Marasmius graminum Species Marasmiaceae Eukaryota UNPD*
NPO27318 Sideritis lanata Species Lamiaceae Eukaryota UNPD*
NPO28512 Astragalus glycyphyllos Species Fabaceae Eukaryota UNPD*
NPO28345 Cladanthus arabicus Species Asteraceae Eukaryota UNPD*
NPO5261 Sideroxylon cubense Species Sapotaceae Eukaryota UNPD*
NPO1242 Balanops australiana Species Balanopaceae Eukaryota UNPD*
NPO4037 Veronica anagallis Species Plantaginaceae Eukaryota UNPD*
NPO3554 Aonidiella aurantii Species Diaspididae Eukaryota UNPD*
NPO14054 Penicillium janczewskii Species Aspergillaceae Eukaryota UNPD*
NPO27480 Pinna muricata Species Pinnidae Eukaryota UNPD*
NPO8058 Pluchea odorata Species Asteraceae Eukaryota UNPD*
NPO18077 Liquidambar formosana Species Altingiaceae Eukaryota TM-MC*
NPO22470 Corynebacterium glutamicum Species Corynebacteriaceae Bacteria UNPD*
NPO2250 Hylocomium splendens Species Hylocomiaceae Eukaryota UNPD*
NPO21014 Brucea antidysenterica Species Simaroubaceae Eukaryota UNPD*
NPO28499 Aethalium septicum NA NA NA UNPD*
NPO27861 Laggera aurita Species Asteraceae Eukaryota UNPD*
NPO28139 Umbilicaria pustulata Species Umbilicariaceae Eukaryota UNPD*
NPO7760 Macrolepiota neomastoidea Species Agaricaceae Eukaryota UNPD*
NPO28433 Russula queletii Species Russulaceae Eukaryota UNPD*
NPO2669 Bowdichia virgilioides Species Fabaceae Eukaryota UNPD*
NPO21165 Phagnalon atlanticum Species Asteraceae Eukaryota UNPD*
NPO17152 Pittocaulon bombycophole Species Asteraceae Eukaryota UNPD*
NPO17292 Asparagus racemosus Species Asparagaceae Eukaryota UNPD*
NPO195 Maprounea guianensis Species Euphorbiaceae Eukaryota UNPD*
NPO3261 Aplysina archeri Species Aplysinidae Eukaryota UNPD*
NPO7007 Eucalyptus jenseni Species Myrtaceae Eukaryota UNPD*
NPO4266 Botryotrichum murorum Species Chaetomiaceae Eukaryota UNPD*
NPO5752 Pholas dactylus Species Pholadidae Eukaryota UNPD*
NPO4949 Salvia yosgadensis Species Lamiaceae Eukaryota UNPD*
NPO28321 Cortinellus berkeleyanus NA NA NA UNPD*
NPO19502 Squamopappus skutchii Species Asteraceae Eukaryota UNPD*
NPO8962 Cousinia canescens Species Asteraceae Eukaryota UNPD*
NPO16067.1 Pseudotsuga sinensis var. wilsoniana Varieties Pinaceae Eukaryota UNPD*
NPO1325 Bonnemaisonia asparagoides Species Bonnemaisoniaceae Eukaryota UNPD*
NPO9947 Teucrium scorodonia Species Lamiaceae Eukaryota UNPD*
NPO28006 Pinus pumila Species Pinaceae Eukaryota UNPD*
NPO27350 Scytalidium uredinicola Species NA Eukaryota UNPD*
NPO8443 Uvaria microcarpa Species Annonaceae Eukaryota UNPD*
NPO3463 Wrightia tinctoria Species Apocynaceae Eukaryota UNPD*
NPO2993 Nototodarus sloanii Species Ommastrephidae Eukaryota UNPD*
NPO9138 Syzygium cumini Species Myrtaceae Eukaryota UNPD*
NPO27847 Suillus granulatus Species Suillaceae Eukaryota UNPD*
NPO15295 Polyachyrus sphaerocephalus Species Asteraceae Eukaryota UNPD*
NPO1489 Pseudoplexaura flagellosa Species Plexauridae Eukaryota UNPD*
NPO28191 Hardwickia pinnata Species Fabaceae Eukaryota UNPD*
NPO28049 Piper callosum Species Piperaceae Eukaryota UNPD*
NPO3408 Viguiera decurrens Species Asteraceae Eukaryota UNPD*
NPO27220 Centaurea cheiranthifolia Species Asteraceae Eukaryota UNPD*
NPO6231 Cortinarius odoratus Species Cortinariaceae Eukaryota UNPD*
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota UNPD*
NPO14888 Pelargonium x hortorum Species Geraniaceae Eukaryota UNPD*
NPO1390 Melolontha melolontha Species Scarabaeidae Eukaryota UNPD*
NPO20619 Ougeinia dalbergioides NA NA NA UNPD*
NPO4844 Acacia simplicifolia Species Fabaceae Eukaryota UNPD*
NPO7869 Peritassa campestris Species Celastraceae Eukaryota UNPD*
NPO21689 Titanotrichum oldhamii Species Gesneriaceae Eukaryota UNPD*
NPO23272 Cassinia subtropica Species Asteraceae Eukaryota UNPD*
NPO28534 Athrixia elata Species Asteraceae Eukaryota UNPD*
NPO5975 Aspergillus carneus Species Aspergillaceae Eukaryota UNPD*
NPO28124 Tamarix gallica Species Tamaricaceae Eukaryota UNPD*
NPO6937 Xylaria hypoxylon Species Xylariaceae Eukaryota UNPD*
NPO27604 Erythrina burttii Species Fabaceae Eukaryota UNPD*
NPO16927 Erodendrum neriifolium NA NA NA UNPD*
NPO7606 Salacia lehmbachii Species Celastraceae Eukaryota UNPD*
NPO2697 Monodora tenuifolia Species Annonaceae Eukaryota UNPD*
NPO28208 Salvia dichroa Species Lamiaceae Eukaryota UNPD*
NPO28174 Poterium sanguisorba Species Rosaceae Eukaryota UNPD*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota UNPD*
NPO3743 Sideritis brevibracteata Species Lamiaceae Eukaryota UNPD*
NPO28168 Armina maculata Species NA Eukaryota UNPD*
NPO27894 Rubus pungens Species Rosaceae Eukaryota UNPD*
NPO295 Kokoona reflexa Species Celastraceae Eukaryota UNPD*
NPO28330 Colchicum arenarium Species Colchicaceae Eukaryota UNPD*
NPO5365 Tetradenia glauca Species Lamiaceae Eukaryota UNPD*
NPO11747 Ocimum tenuiflorum Species Lamiaceae Eukaryota UNPD*
NPO25760 Aspergillus striatus Species Aspergillaceae Eukaryota UNPD*
NPO20443 Cratoxylum pruniflorum Species Hypericaceae Eukaryota UNPD*
NPO18993 Araiostegiella perdurans Species Davalliaceae Eukaryota UNPD*
NPO9367 Jacobaea argunensis Species Asteraceae Eukaryota UNPD*
NPO4094 Aspergillus ruber Species Aspergillaceae Eukaryota UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva DOI[10.1007/s11306-015-0840-5]
NPO8140 Nauclea parva Species Rubiaceae Eukaryota UNPD*
NPO28061 Gyrothyra underwoodiana Species Gyrothyraceae Eukaryota UNPD*
NPO28378 Kokoona ochracea Species Celastraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT189 Cell Line Vero Chlorocebus aethiops IC50 = 20 ug/ml 10.1016/S0960-894X(01)80236-5
NPT2 Others Unspecified Inhibition = 0 % 10869208
NPT2 Others Unspecified Inhibition = 30.6 % 10869208
NPT2 Others Unspecified Inhibition = 75 % 10869208
NPT2 Others Unspecified Inhibition = 95.2 % 10869208
NPT80 Cell Line Raji Homo sapiens Activity = 70 % 10869208
NPT2 Others Unspecified Activity = 2.9 % 12502340
NPT2 Others Unspecified Activity = 32.7 % 12502340
NPT2 Others Unspecified Activity = 69.8 % 12502340
NPT2 Others Unspecified Activity = 97.9 % 12502340
NPT80 Cell Line Raji Homo sapiens Activity = 70 % 12502340
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 32 ug/ml 12608857
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 16 ug/ml 12608857
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 32 ug/ml 12608857
NPT19 Organism Escherichia coli Escherichia coli MIC = 128 ug/ml 12608857
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 42.7 ug/ml 20022253
NPT2 Others Unspecified IC50 > 100 ug/ml 20022253
NPT114 Cell Line LoVo Homo sapiens IC50 > 25 ug/ml 20022253
NPT2 Others Unspecified IC50 > 25 ug/ml 20022253
NPT189 Cell Line Vero Chlorocebus aethiops IC50 = 91 ug/ml 19892441
NPT165 Cell Line HeLa Homo sapiens IC50 = 101 ug/ml 19892441
NPT15 Cell Line Jurkat Homo sapiens IC50 = 28 ug/ml 19892441
NPT189 Cell Line Vero Chlorocebus aethiops Ratio IC50 = 0.9 19892441
NPT189 Cell Line Vero Chlorocebus aethiops Ratio IC50 = 3.2 19892441
NPT189 Cell Line Vero Chlorocebus aethiops CC100 > 50 ug/ml 19892441
NPT184 Organism Aspergillus terreus Aspergillus terreus MIC = 39.7 ug/ml 19892441
NPT15 Cell Line Jurkat Homo sapiens IC50 = 25510 nM 23707051
NPT165 Cell Line HeLa Homo sapiens IC50 = 28430 nM 23707051
NPT3508 Cell Line EJ Homo sapiens IC50 = 25120 nM 23707051
NPT306 Cell Line PC-3 Homo sapiens IC50 = 28100 nM 23707051
NPT2295 Cell Line 5637 Homo sapiens IC50 = 27590 nM 23707051
NPT146 Cell Line SK-OV-3 Homo sapiens IC50 = 84000 nM 23988357
NPT65 Cell Line HepG2 Homo sapiens IC50 = 85000 nM 23988357
NPT81 Cell Line A549 Homo sapiens IC50 = 79460 nM 23988357
NPT397 Cell Line NCI-H460 Homo sapiens IC50 = 84530 nM 23988357
NPT146 Cell Line SK-OV-3 Homo sapiens IC50 = 84000 nM 24095745
NPT65 Cell Line HepG2 Homo sapiens IC50 = 85000 nM 24095745
NPT81 Cell Line A549 Homo sapiens IC50 = 79460 nM 24095745
NPT397 Cell Line NCI-H460 Homo sapiens IC50 = 84530 nM 24095745
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 35240 nM 24565905
NPT165 Cell Line HeLa Homo sapiens IC50 = 29350 nM 24565905
NPT2 Others Unspecified IC50 = 34700 nM 24565905
NPT146 Cell Line SK-OV-3 Homo sapiens IC50 = 75000 nM 24565905
NPT65 Cell Line HepG2 Homo sapiens IC50 = 76760 nM 24565905
NPT397 Cell Line NCI-H460 Homo sapiens IC50 = 80530 nM 24565905
NPT3140 Cell Line MGC-803 Homo sapiens IC50 > 100000 nM 25462253
NPT834 Organism Trametes versicolor Trametes versicolor Ratio = 30 25466709
NPT835 Organism Gloeophyllum trabeum Gloeophyllum trabeum Ratio = 40.91 25466709
NPT397 Cell Line NCI-H460 Homo sapiens IC50 = 84530 nM 25462253
NPT165 Cell Line HeLa Homo sapiens IC50 = 29350 nM 25462253
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 22 % 25440884
NPT32 Organism Mus musculus Mus musculus Inhibition = 59 % 25440884
NPT2 Others Unspecified IC50 = 30250 nM 26706349
NPT81 Cell Line A549 Homo sapiens IC50 = 55650 nM 26706349
NPT2 Others Unspecified IC50 = 28720 nM 26706349
NPT2 Others Unspecified IC50 = 65060 nM 26706349
NPT397 Cell Line NCI-H460 Homo sapiens IC50 = 75050 nM 26706349
NPT3944 Protein Complex Cyclin-dependent kinase 2/cyclin E1 Homo sapiens IC50 = 36290 nM 26706349
NPT633 Organism Leishmania donovani Leishmania donovani GI = 91.1 % 10.1039/C5MD00498E
NPT633 Organism Leishmania donovani Leishmania donovani GI = 59.2 % 10.1039/C5MD00498E
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 101300 nM 10.1039/C5MD00498E
NPT839 Cell Line L6 Rattus norvegicus IC50 = 151000 nM 10.1039/C5MD00498E
NPT2 Others Unspecified Ratio IC50 = 1 10.1039/C5MD00498E
NPT76 Cell Line C6 Rattus norvegicus Activity = 170.2 % 26812172
NPT76 Cell Line C6 Rattus norvegicus Activity = 92.3 % 26812172
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 26812172
NPT2 Others Unspecified IC50 > 10000 nM 26812172
NPT147 Cell Line SK-MEL-2 Homo sapiens IC50 > 10000 nM 26812172

  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 NPC128248 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 NPC136810
1.0 High Similarity NPC133809
0.9579 High Similarity NPC225079
0.949 High Similarity NPC142326
0.949 High Similarity NPC94751
0.9474 High Similarity NPC221825
0.9263 High Similarity NPC226041
0.9118 High Similarity NPC475002
0.9118 High Similarity NPC95126
0.9 High Similarity NPC471186
0.8942 High Similarity NPC93287
0.8824 High Similarity NPC21929
0.8788 High Similarity NPC264728
0.8774 High Similarity NPC221275
0.8679 High Similarity NPC471721
0.8611 High Similarity NPC212891
0.8586 High Similarity NPC120393
0.8571 High Similarity NPC265513
0.8571 High Similarity NPC469893
0.8558 High Similarity NPC475006
0.8542 High Similarity NPC220596
0.8542 High Similarity NPC86987
0.8532 High Similarity NPC45794
0.8526 High Similarity NPC298115
0.8491 Intermediate Similarity NPC280789
0.8491 Intermediate Similarity NPC471188
0.8491 Intermediate Similarity NPC471189
0.8485 Intermediate Similarity NPC469890
0.8485 Intermediate Similarity NPC469891
0.8485 Intermediate Similarity NPC469892
0.8469 Intermediate Similarity NPC172925
0.8438 Intermediate Similarity NPC274455
0.8438 Intermediate Similarity NPC86670
0.8438 Intermediate Similarity NPC70940
0.8378 Intermediate Similarity NPC202015
0.8365 Intermediate Similarity NPC85560
0.8365 Intermediate Similarity NPC244933
0.8351 Intermediate Similarity NPC125226
0.8349 Intermediate Similarity NPC9274
0.8304 Intermediate Similarity NPC234337
0.8304 Intermediate Similarity NPC133389
0.8304 Intermediate Similarity NPC183339
0.828 Intermediate Similarity NPC44830
0.8257 Intermediate Similarity NPC215419
0.8252 Intermediate Similarity NPC247976
0.8241 Intermediate Similarity NPC470253
0.8229 Intermediate Similarity NPC329064
0.8191 Intermediate Similarity NPC267704
0.8173 Intermediate Similarity NPC329282
0.8165 Intermediate Similarity NPC294458
0.8158 Intermediate Similarity NPC167323
0.8158 Intermediate Similarity NPC269923
0.8158 Intermediate Similarity NPC369
0.8158 Intermediate Similarity NPC293831
0.8148 Intermediate Similarity NPC66208
0.8125 Intermediate Similarity NPC322387
0.8119 Intermediate Similarity NPC324602
0.8108 Intermediate Similarity NPC242764
0.8108 Intermediate Similarity NPC105141
0.8077 Intermediate Similarity NPC329556
0.8073 Intermediate Similarity NPC143768
0.8053 Intermediate Similarity NPC42657
0.802 Intermediate Similarity NPC185208
0.802 Intermediate Similarity NPC219573
0.8019 Intermediate Similarity NPC100767
0.8019 Intermediate Similarity NPC37914
0.8017 Intermediate Similarity NPC85511
0.8 Intermediate Similarity NPC472222
0.8 Intermediate Similarity NPC249340
0.8 Intermediate Similarity NPC162935
0.8 Intermediate Similarity NPC472221
0.7965 Intermediate Similarity NPC254233
0.7957 Intermediate Similarity NPC127343
0.7941 Intermediate Similarity NPC239185
0.7928 Intermediate Similarity NPC186933
0.7913 Intermediate Similarity NPC241001
0.7909 Intermediate Similarity NPC477475
0.7909 Intermediate Similarity NPC477476
0.7905 Intermediate Similarity NPC19856
0.7895 Intermediate Similarity NPC476645
0.7885 Intermediate Similarity NPC476993
0.7879 Intermediate Similarity NPC26224
0.787 Intermediate Similarity NPC318327
0.7864 Intermediate Similarity NPC134882
0.7863 Intermediate Similarity NPC328107
0.7818 Intermediate Similarity NPC218855
0.7815 Intermediate Similarity NPC253681
0.7778 Intermediate Similarity NPC121168
0.7767 Intermediate Similarity NPC265220
0.7767 Intermediate Similarity NPC477767
0.775 Intermediate Similarity NPC51448
0.775 Intermediate Similarity NPC115797
0.7723 Intermediate Similarity NPC323420
0.7719 Intermediate Similarity NPC222968
0.7719 Intermediate Similarity NPC80605
0.7719 Intermediate Similarity NPC323440
0.7714 Intermediate Similarity NPC469481
0.7714 Intermediate Similarity NPC109514
0.7708 Intermediate Similarity NPC285773
0.7692 Intermediate Similarity NPC271475
0.7692 Intermediate Similarity NPC75724
0.7679 Intermediate Similarity NPC234637
0.7679 Intermediate Similarity NPC130591
0.7664 Intermediate Similarity NPC56168
0.7658 Intermediate Similarity NPC292834
0.7658 Intermediate Similarity NPC186128
0.7642 Intermediate Similarity NPC304873
0.7634 Intermediate Similarity NPC249018
0.7634 Intermediate Similarity NPC3190
0.7632 Intermediate Similarity NPC158157
0.7632 Intermediate Similarity NPC469843
0.7627 Intermediate Similarity NPC182333
0.7627 Intermediate Similarity NPC273336
0.7619 Intermediate Similarity NPC7435
0.7615 Intermediate Similarity NPC472979
0.7615 Intermediate Similarity NPC112903
0.7615 Intermediate Similarity NPC249811
0.7615 Intermediate Similarity NPC27252
0.7611 Intermediate Similarity NPC93181
0.7607 Intermediate Similarity NPC32322
0.7607 Intermediate Similarity NPC259703
0.7593 Intermediate Similarity NPC105899
0.7593 Intermediate Similarity NPC243601
0.7589 Intermediate Similarity NPC471481
0.7589 Intermediate Similarity NPC287055
0.7589 Intermediate Similarity NPC206414
0.7589 Intermediate Similarity NPC306977
0.7589 Intermediate Similarity NPC242957
0.7583 Intermediate Similarity NPC9180
0.7583 Intermediate Similarity NPC100402
0.7573 Intermediate Similarity NPC260233
0.757 Intermediate Similarity NPC255676
0.7568 Intermediate Similarity NPC474057
0.7568 Intermediate Similarity NPC133308
0.7563 Intermediate Similarity NPC77691
0.7563 Intermediate Similarity NPC473938
0.7563 Intermediate Similarity NPC307139
0.7563 Intermediate Similarity NPC318067
0.7551 Intermediate Similarity NPC95965
0.7549 Intermediate Similarity NPC153885
0.7549 Intermediate Similarity NPC59677
0.7545 Intermediate Similarity NPC64642
0.7545 Intermediate Similarity NPC472982
0.7545 Intermediate Similarity NPC149455
0.7525 Intermediate Similarity NPC84288
0.7524 Intermediate Similarity NPC49994
0.7523 Intermediate Similarity NPC185763
0.7523 Intermediate Similarity NPC83409
0.7522 Intermediate Similarity NPC326664
0.7521 Intermediate Similarity NPC318552
0.7521 Intermediate Similarity NPC478121
0.7521 Intermediate Similarity NPC190501
0.75 Intermediate Similarity NPC261947
0.75 Intermediate Similarity NPC472698
0.75 Intermediate Similarity NPC318173
0.75 Intermediate Similarity NPC328694
0.75 Intermediate Similarity NPC472697
0.748 Intermediate Similarity NPC131684
0.7479 Intermediate Similarity NPC176208
0.7479 Intermediate Similarity NPC11250
0.7477 Intermediate Similarity NPC474820
0.7477 Intermediate Similarity NPC475978
0.7476 Intermediate Similarity NPC238219
0.7476 Intermediate Similarity NPC289883
0.7474 Intermediate Similarity NPC159661
0.7458 Intermediate Similarity NPC472981
0.7458 Intermediate Similarity NPC164852
0.7456 Intermediate Similarity NPC217111
0.7455 Intermediate Similarity NPC472980
0.7453 Intermediate Similarity NPC217621
0.7453 Intermediate Similarity NPC54647
0.7451 Intermediate Similarity NPC187725
0.7451 Intermediate Similarity NPC133461
0.7451 Intermediate Similarity NPC141607
0.7438 Intermediate Similarity NPC470765
0.7434 Intermediate Similarity NPC469547
0.7431 Intermediate Similarity NPC134120
0.7431 Intermediate Similarity NPC172483
0.7429 Intermediate Similarity NPC251579
0.7429 Intermediate Similarity NPC133135
0.7426 Intermediate Similarity NPC9822
0.7423 Intermediate Similarity NPC230068
0.7417 Intermediate Similarity NPC471187
0.7417 Intermediate Similarity NPC140118
0.7417 Intermediate Similarity NPC12881
0.7414 Intermediate Similarity NPC152812
0.7395 Intermediate Similarity NPC253627
0.7395 Intermediate Similarity NPC154696
0.7387 Intermediate Similarity NPC470252
0.7383 Intermediate Similarity NPC94487
0.7379 Intermediate Similarity NPC155232
0.7377 Intermediate Similarity NPC171007
0.7377 Intermediate Similarity NPC473220
0.7377 Intermediate Similarity NPC190849
0.7377 Intermediate Similarity NPC5486
0.7377 Intermediate Similarity NPC470753
0.7373 Intermediate Similarity NPC472679
0.7373 Intermediate Similarity NPC472680
0.7368 Intermediate Similarity NPC196673
0.7368 Intermediate Similarity NPC103488

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC128248 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
0.8646 High Similarity NPD1088 Approved
0.8598 High Similarity NPD5951 Approved
0.8469 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.8438 Intermediate Similarity NPD1089 Approved
0.8438 Intermediate Similarity NPD1086 Approved
0.8438 Intermediate Similarity NPD1090 Approved
0.8333 Intermediate Similarity NPD800 Approved
0.8317 Intermediate Similarity NPD2066 Phase 3
0.8182 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.8163 Intermediate Similarity NPD1239 Approved
0.8144 Intermediate Similarity NPD5347 Phase 2
0.8144 Intermediate Similarity NPD5346 Phase 2
0.8142 Intermediate Similarity NPD4199 Phase 3
0.8142 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.8125 Intermediate Similarity NPD1087 Approved
0.8119 Intermediate Similarity NPD1566 Phase 3
0.8119 Intermediate Similarity NPD1564 Approved
0.8119 Intermediate Similarity NPD1565 Approved
0.81 Intermediate Similarity NPD1693 Approved
0.8077 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.8077 Intermediate Similarity NPD1929 Approved
0.8077 Intermediate Similarity NPD1930 Approved
0.8065 Intermediate Similarity NPD226 Approved
0.7941 Intermediate Similarity NPD3495 Discontinued
0.7938 Intermediate Similarity NPD4793 Discontinued
0.7921 Intermediate Similarity NPD6049 Phase 2
0.7921 Intermediate Similarity NPD6048 Clinical (unspecified phase)
0.7909 Intermediate Similarity NPD7094 Approved
0.7909 Intermediate Similarity NPD6858 Approved
0.7843 Intermediate Similarity NPD1989 Approved
0.7822 Intermediate Similarity NPD1563 Approved
0.781 Intermediate Similarity NPD1932 Approved
0.7742 Intermediate Similarity NPD227 Approved
0.7742 Intermediate Similarity NPD225 Approved
0.7727 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7719 Intermediate Similarity NPD7610 Discontinued
0.7708 Intermediate Similarity NPD9491 Approved
0.7706 Intermediate Similarity NPD2329 Discontinued
0.7706 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.77 Intermediate Similarity NPD3672 Approved
0.77 Intermediate Similarity NPD3673 Approved
0.7664 Intermediate Similarity NPD5909 Discontinued
0.7568 Intermediate Similarity NPD3642 Approved
0.7568 Intermediate Similarity NPD3643 Approved
0.7568 Intermediate Similarity NPD3644 Approved
0.7521 Intermediate Similarity NPD3019 Approved
0.75 Intermediate Similarity NPD7009 Phase 2
0.75 Intermediate Similarity NPD5206 Clinical (unspecified phase)
0.748 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.748 Intermediate Similarity NPD7008 Discontinued
0.7456 Intermediate Similarity NPD2629 Approved
0.7374 Intermediate Similarity NPD5734 Clinical (unspecified phase)
0.7373 Intermediate Similarity NPD2932 Approved
0.7368 Intermediate Similarity NPD6010 Discontinued
0.7347 Intermediate Similarity NPD3971 Phase 1
0.7333 Intermediate Similarity NPD3880 Clinical (unspecified phase)
0.7292 Intermediate Similarity NPD9490 Approved
0.729 Intermediate Similarity NPD7798 Approved
0.725 Intermediate Similarity NPD5618 Discontinued
0.7241 Intermediate Similarity NPD4198 Discontinued
0.7241 Intermediate Similarity NPD3317 Approved
0.7222 Intermediate Similarity NPD7961 Discontinued
0.7222 Intermediate Similarity NPD6663 Approved
0.7212 Intermediate Similarity NPD7631 Approved
0.7196 Intermediate Similarity NPD253 Approved
0.7177 Intermediate Similarity NPD5736 Approved
0.7168 Intermediate Similarity NPD1317 Discontinued
0.7167 Intermediate Similarity NPD3023 Approved
0.7167 Intermediate Similarity NPD3881 Discontinued
0.7167 Intermediate Similarity NPD3026 Approved
0.7143 Intermediate Similarity NPD3024 Approved
0.7143 Intermediate Similarity NPD3025 Approved
0.713 Intermediate Similarity NPD3097 Clinical (unspecified phase)
0.7119 Intermediate Similarity NPD6065 Approved
0.7115 Intermediate Similarity NPD7609 Phase 3
0.7091 Intermediate Similarity NPD5765 Approved
0.7091 Intermediate Similarity NPD5700 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD1283 Approved
0.7069 Intermediate Similarity NPD3598 Phase 3
0.7054 Intermediate Similarity NPD6685 Approved
0.7034 Intermediate Similarity NPD3797 Approved
0.7018 Intermediate Similarity NPD5278 Discontinued
0.7018 Intermediate Similarity NPD3646 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD4766 Approved
0.7 Intermediate Similarity NPD6994 Approved
0.7 Intermediate Similarity NPD6993 Approved
0.7 Intermediate Similarity NPD5981 Approved
0.6964 Remote Similarity NPD1018 Approved
0.6964 Remote Similarity NPD5048 Discontinued
0.6957 Remote Similarity NPD5927 Discontinued
0.6953 Remote Similarity NPD7715 Approved
0.6953 Remote Similarity NPD7714 Approved
0.6942 Remote Similarity NPD2345 Approved
0.694 Remote Similarity NPD7003 Approved
0.6937 Remote Similarity NPD6647 Phase 2
0.6917 Remote Similarity NPD4479 Discontinued
0.6917 Remote Similarity NPD3798 Phase 3
0.6893 Remote Similarity NPD650 Approved
0.6891 Remote Similarity NPD5162 Approved
0.6885 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6885 Remote Similarity NPD2956 Clinical (unspecified phase)
0.6885 Remote Similarity NPD4879 Approved
0.688 Remote Similarity NPD6564 Approved
0.688 Remote Similarity NPD6565 Approved
0.688 Remote Similarity NPD6563 Approved
0.686 Remote Similarity NPD1855 Clinical (unspecified phase)
0.6829 Remote Similarity NPD1281 Approved
0.6827 Remote Similarity NPD1101 Approved
0.6822 Remote Similarity NPD8032 Phase 2
0.6822 Remote Similarity NPD1066 Discontinued
0.6797 Remote Similarity NPD6966 Discovery
0.6789 Remote Similarity NPD9566 Approved
0.6786 Remote Similarity NPD5738 Clinical (unspecified phase)
0.678 Remote Similarity NPD2650 Approved
0.678 Remote Similarity NPD2652 Approved
0.678 Remote Similarity NPD1280 Clinical (unspecified phase)
0.6727 Remote Similarity NPD9495 Approved
0.6724 Remote Similarity NPD4234 Approved
0.6724 Remote Similarity NPD1756 Approved
0.6724 Remote Similarity NPD4233 Approved
0.6724 Remote Similarity NPD1752 Approved
0.672 Remote Similarity NPD182 Clinical (unspecified phase)
0.6716 Remote Similarity NPD3935 Phase 3
0.6698 Remote Similarity NPD9256 Approved
0.6698 Remote Similarity NPD9258 Approved
0.6696 Remote Similarity NPD2342 Discontinued
0.6695 Remote Similarity NPD2607 Approved
0.6695 Remote Similarity NPD7635 Approved
0.6667 Remote Similarity NPD5305 Approved
0.6667 Remote Similarity NPD4382 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1202 Approved
0.6667 Remote Similarity NPD5306 Approved
0.6667 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6642 Remote Similarity NPD5404 Approved
0.6642 Remote Similarity NPD5405 Approved
0.6642 Remote Similarity NPD5406 Approved
0.6642 Remote Similarity NPD5408 Approved
0.6641 Remote Similarity NPD7084 Phase 3
0.664 Remote Similarity NPD4878 Approved
0.6639 Remote Similarity NPD3091 Approved
0.6639 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6639 Remote Similarity NPD2617 Discontinued
0.6638 Remote Similarity NPD2182 Approved
0.6636 Remote Similarity NPD1875 Phase 1
0.6615 Remote Similarity NPD6766 Clinical (unspecified phase)
0.6615 Remote Similarity NPD5422 Clinical (unspecified phase)
0.6612 Remote Similarity NPD4576 Approved
0.6612 Remote Similarity NPD4574 Approved
0.661 Remote Similarity NPD6912 Phase 3
0.6607 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6606 Remote Similarity NPD4814 Discontinued
0.6606 Remote Similarity NPD3772 Phase 3
0.6606 Remote Similarity NPD4094 Approved
0.6602 Remote Similarity NPD4544 Approved
0.6585 Remote Similarity NPD4105 Approved
0.6585 Remote Similarity NPD1651 Approved
0.6585 Remote Similarity NPD4102 Approved
0.6579 Remote Similarity NPD164 Approved
0.6577 Remote Similarity NPD5926 Approved
0.6574 Remote Similarity NPD1508 Approved
0.6569 Remote Similarity NPD8166 Discontinued
0.6567 Remote Similarity NPD7305 Phase 1
0.656 Remote Similarity NPD7436 Approved
0.656 Remote Similarity NPD4807 Approved
0.656 Remote Similarity NPD6287 Discontinued
0.656 Remote Similarity NPD1201 Approved
0.656 Remote Similarity NPD4806 Approved
0.656 Remote Similarity NPD7437 Approved
0.6535 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6532 Remote Similarity NPD3095 Discontinued
0.6532 Remote Similarity NPD4059 Approved
0.6525 Remote Similarity NPD188 Approved
0.6525 Remote Similarity NPD189 Phase 3
0.6518 Remote Similarity NPD3020 Approved
0.6518 Remote Similarity NPD1067 Discontinued
0.6515 Remote Similarity NPD2979 Phase 3
0.6515 Remote Similarity NPD4140 Approved
0.6514 Remote Similarity NPD3718 Approved
0.6514 Remote Similarity NPD719 Approved
0.6514 Remote Similarity NPD720 Approved
0.6514 Remote Similarity NPD3719 Approved
0.6514 Remote Similarity NPD1409 Phase 3
0.6504 Remote Similarity NPD7741 Discontinued
0.6493 Remote Similarity NPD3934 Clinical (unspecified phase)
0.6486 Remote Similarity NPD2487 Clinical (unspecified phase)
0.6486 Remote Similarity NPD4657 Approved
0.6486 Remote Similarity NPD4655 Approved
0.6484 Remote Similarity NPD2797 Approved
0.648 Remote Similarity NPD4136 Approved
0.648 Remote Similarity NPD4135 Approved
0.648 Remote Similarity NPD4106 Approved
0.6476 Remote Similarity NPD9259 Approved
0.6476 Remote Similarity NPD9257 Approved
0.6475 Remote Similarity NPD7325 Clinical (unspecified phase)
0.6475 Remote Similarity NPD7236 Approved
0.6471 Remote Similarity NPD942 Approved
0.6471 Remote Similarity NPD2346 Discontinued
0.6466 Remote Similarity NPD5705 Approved
0.6466 Remote Similarity NPD467 Phase 1

Structure

External Identifiers

PubChem CID   94391
ChEMBL   CHEMBL12850
ZINC  

Physicochemical Properties

Molecular Weight:  300.21
ALogP:  0.9014
MLogP:  3.44
XLogP:  7.946
# Rotatable Bonds:  7
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  22

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