Natural Product: NPC119949

Natural Product ID:  NPC119949
Common Name:   Elemicin
IUPAC Name:   4-methoxy-6-prop-2-enyl-1,3-benzodioxole
Synonyms:   Myristicin
Molecular Formula:   C11H12O3
Standard InCHIKey:  BNWJOHGLIBDBOB-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3
Canonical SMILES:  C=CCc1cc(OC)c2c(c1)OCO2
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
NPO4702 Trichosanthes rosthornii Species Cucurbitaceae Eukaryota TCMID*
NPO4493 Polygonum flaccidum Species Polygonaceae Eukaryota UNPD*
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota fruit PMID[20879744]
NPO16741 Codonopsis pilosula Species Campanulaceae Eukaryota TCMID*
NPO6323 Croci stigma NA NA NA TCMSP*
NPO8035 Tylophora tanakae Species Apocynaceae Eukaryota UNPD*
NPO13766 Ceanothus velutinus Species Rhamnaceae Eukaryota UNPD*
NPO9662 Conioselinum vaginatum Species Apiaceae Eukaryota TCMID*
NPO7016 Gardenia tubifera Species Rubiaceae Eukaryota UNPD*
NPO7045 Viviparus japonicus Species Viviparidae Eukaryota UNPD*
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota TCMID*
NPO20120 Asari radix et rhizoma NA NA NA TCMSP*
NPO13968 Garcinia scortechinii Species Clusiaceae Eukaryota UNPD*
NPO9509 Charpentiera obovata Species Amaranthaceae Eukaryota UNPD*
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota TCMID*
NPO12357 Lycopus europaeus Species Lamiaceae Eukaryota UNPD*
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota TCM_Taiwan*
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota TCMID*
NPO21460 Anethum graveolens Species Apiaceae Eukaryota TM-MC*
NPO3378 Alstonia undulifolia Species Apocynaceae Eukaryota UNPD*
NPO26387 Linum crispum Species Linaceae Eukaryota UNPD*
NPO1795 Fragaria vesca Species Rosaceae Eukaryota UNPD*
NPO17724 Cinnamomum glanduliferum Species Lauraceae Eukaryota TCMID*
NPO6365 Pachychalina alcaloidifera Species Niphatidae Eukaryota UNPD*
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota HerDing*
NPO8650.2 Perilla frutescens var. crispa Varieties Lamiaceae Eukaryota TCMID*
NPO12468 Asarum heterotropoides Species Aristolochiaceae Eukaryota TM-MC*
NPO26501 Palafoxia texana Species Asteraceae Eukaryota UNPD*
NPO15252 Clathria prolifera Species Microcionidae Eukaryota UNPD*
NPO12308 Metridium senile Species Metridiidae Eukaryota UNPD*
NPO12519 Asarum caulescens Species Aristolochiaceae Eukaryota TCMID*
NPO5162 Comaster multifida Species Comatulidae Eukaryota UNPD*
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Seeds PMID[21049975]
NPO8101 Rehmannia glutinosa Species Orobanchaceae Eukaryota TCMID*
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota TM-MC*
NPO21533 Smilax bracteata Species Smilacaceae Eukaryota UNPD*
NPO3465 Aconitum leucostomum Species Ranunculaceae Eukaryota UNPD*
NPO19516 Asarum maximum Species Aristolochiaceae Eukaryota TCMID*
NPO8830 Crotalaria orixensis Species Fabaceae Eukaryota UNPD*
NPO5986 Ziziphus jujuba Species Rhamnaceae Eukaryota HerDing*
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota TCMID*
NPO4659 Asiasarum heterotropoides NA NA NA TM-MC*
NPO29078 Asiasarum sieboldii NA NA NA TM-MC*
NPO26056 Atroxima liberica Species Polygalaceae Eukaryota UNPD*
NPO12188 Datisca glomerata Species Datiscaceae Eukaryota UNPD*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota HerDing*
NPO11100 Artemisia capillaris Species Asteraceae Eukaryota TCMID*
NPO5746 Pancratium trianthum Species Amaryllidaceae Eukaryota UNPD*
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota TCM_Taiwan*
NPO6749 Bergenia crassifolia Species Saxifragaceae Eukaryota UNPD*
NPO3912 Areca catechu Species Arecaceae Eukaryota TCMID*
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TM-MC*
NPO2608 Solanum andigena Species Solanaceae Eukaryota UNPD*
NPO19078 Lophocolea bidentata Species Lophocoleaceae Eukaryota UNPD*
NPO16118 Ligusticum porteri Species Apiaceae Eukaryota Root PMID[20879744]
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota TCMID*
NPO24198 Radix cynanchi paniculati Species Lymnaeidae Eukaryota TCMSP*
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota HerDing*
NPO14162 Chlorophytum borivilianum Species Asparagaceae Eukaryota UNPD*
NPO12468.1 Asarum heterotropoides var. mandshuricum Varieties Aristolochiaceae Eukaryota TCMID*
NPO163 Daucus carota Species Apiaceae Eukaryota TCMID*
NPO163 Daucus carota Species Apiaceae Eukaryota TM-MC*
NPO10393 Ophidiaster ophidianus Species Ophidiasteridae Eukaryota UNPD*
NPO157 Convallaria majalis Species Asparagaceae Eukaryota UNPD*
NPO163 Daucus carota Species Apiaceae Eukaryota TCM_Taiwan*
NPO4795 Prunus armeniaca Species Rosaceae Eukaryota TCMID*
NPO29571 Magnoliae flos NA NA NA TCMSP*
NPO6473.1 Perilla frutescens var. acuta Varieties Lamiaceae Eukaryota HerDing*
NPO28409 Lens phaseoloides Species Fabaceae Eukaryota UNPD*
NPO25071 Aspergillus albus Species Aspergillaceae Eukaryota UNPD*
NPO6473.1 Perilla frutescens var. acuta Varieties Lamiaceae Eukaryota TCMID*
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TM-MC*
NPO4671 Persea mexicana Species Lauraceae Eukaryota UNPD*
NPO11811 Capparis ovata Species Capparaceae Eukaryota UNPD*
NPO163 Daucus carota Species Apiaceae Eukaryota HerDing*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMID*
NPO29659 Myristicae semen NA NA NA TCMSP*
NPO6583 Clematis chinensis Species Ranunculaceae Eukaryota HerDing*
NPO19928 Lachnoanaerobaculum saburreum Species Lachnospiraceae Bacteria UNPD*
NPO3736 Scrophularia koelzii Species Scrophulariaceae Eukaryota UNPD*
NPO13274 Illicium verum Species Schisandraceae Eukaryota TM-MC*
NPO10737 Asteriscus aquaticus Species Asteraceae Eukaryota UNPD*
NPO12544 Dioscorea olfersiana Species Dioscoreaceae Eukaryota UNPD*
NPO16741 Codonopsis pilosula Species Campanulaceae Eukaryota HerDing*
NPO15634 Radix smilacis Species Lymnaeidae Eukaryota TCMID*
NPO13519 Crotonis fructus NA NA NA TCMSP*
NPO8101 Rehmannia glutinosa Species Orobanchaceae Eukaryota HerDing*
NPO13014 Ipomoea cairica Species Convolvulaceae Eukaryota UNPD*
NPO10550 Artemisia hanseniana Species Asteraceae Eukaryota UNPD*
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota TM-MC*
NPO1182 Croton montevidensis Species Euphorbiaceae Eukaryota UNPD*
NPO1382 Hyptis tomentosa Species Lamiaceae Eukaryota UNPD*
NPO17724 Cinnamomum glanduliferum Species Lauraceae Eukaryota TCM_Taiwan*
NPO28047 Iris florentina Species Tarachodidae Eukaryota TCMID*
NPO9249 Jujubae fructus NA NA NA TCMSP*
NPO8650.2 Perilla frutescens var. crispa Varieties Lamiaceae Eukaryota HerDing*
NPO9922 Myelobia smerintha Species Crambidae Eukaryota UNPD*
NPO6253 Conus pulicarius Species Conidae Eukaryota UNPD*
NPO12935 Thymus quinquecostatus Species Lamiaceae Eukaryota TM-MC*
NPO5227 Lawsonia inermis Species Lythraceae Eukaryota UNPD*
NPO8892 Sordaria araneosa Species Sordariaceae Eukaryota UNPD*
NPO17724 Cinnamomum glanduliferum Species Lauraceae Eukaryota HerDing*
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota TCMID*
NPO489 Codonopsis radix Species Campanulaceae Eukaryota TCMSP*
NPO8650.3 Perilla frutescens (l.) britt. var. crispa (thunb.) hand.-mazz. Varieties Lamiaceae Eukaryota TCM_Taiwan*
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota UNPD*
NPO8477 Myristica cagayanensis Species Myristicaceae Eukaryota UNPD*
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota TM-MC*
NPO16703 Isodon lophanthoides Species Lamiaceae Eukaryota UNPD*
NPO746 Panax innovans Species Araliaceae Eukaryota UNPD*
NPO17782.1 Inula britannica var. chinensis Varieties Asteraceae Eukaryota HerDing*
NPO5878 Etlingera elatior Species Zingiberaceae Eukaryota TCMID*
NPO9462 Ligustici rhizoma et radix NA NA NA TCMSP*
NPO9662 Conioselinum vaginatum Species Apiaceae Eukaryota TCM_Taiwan*
NPO7237 Xanthostemon oppositifolius Species Myrtaceae Eukaryota UNPD*
NPO8303 Catalpa bignonioides Species Bignoniaceae Eukaryota UNPD*
NPO6113 Piper pedicellosum Species Piperaceae Eukaryota UNPD*
NPO5334 Rhodotypos scandens Species Rosaceae Eukaryota UNPD*
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota UNPD*
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota HerDing*
NPO9662 Conioselinum vaginatum Species Apiaceae Eukaryota HerDing*
NPO490 Lophozonia menziesii Species Nothofagaceae Eukaryota UNPD*
NPO5986 Ziziphus jujuba Species Rhamnaceae Eukaryota TCMID*
NPO1068 Platytaenia lasiocarpa NA NA NA UNPD*
NPO4004 Aquilegia ecalcarata Species Ranunculaceae Eukaryota UNPD*
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota HerDing*
NPO25123 Scutellaria sieberi Species Lamiaceae Eukaryota UNPD*
NPO11492 Kopsia grandifolia Species Apocynaceae Eukaryota UNPD*
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota TCMID*
NPO13467 Anarsia lineatella Species Gelechiidae Eukaryota UNPD*
NPO11256 Pseudowintera colorata Species Winteraceae Eukaryota UNPD*
NPO21373 Vitex trifolia Species Lamiaceae Eukaryota HerDing*
NPO4539 Ipomoea cristulata Species Convolvulaceae Eukaryota UNPD*
NPO12888 Echinus microtuberculatus Species Echinidae Eukaryota UNPD*
NPO17782.1 Inula britannica var. chinensis Varieties Asteraceae Eukaryota TCMID*
NPO5191 Penicillium cinerascens Species Aspergillaceae Eukaryota UNPD*
NPO11100 Artemisia capillaris Species Asteraceae Eukaryota HerDing*
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota HerDing*
NPO8532 Helipterum tenellum Species Asteraceae Eukaryota UNPD*
NPO26919 Sanguisorba officinalis Species Rosaceae Eukaryota UNPD*
NPO23814 Elsholtzia splendens Species Lamiaceae Eukaryota TCMID*
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota UNPD*
NPO11474 Ligusticum jeholense Species Apiaceae Eukaryota HerDing*
NPO23814 Elsholtzia splendens Species Lamiaceae Eukaryota HerDing*
NPO2665 Andinobates fulguritus Species Dendrobatidae Eukaryota UNPD*
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota Lloydia,1972,35: 440-449
NPO26721 Apium graveolens Species Apiaceae Eukaryota TCMID*
NPO8710 Licaria brasiliensis Species Lauraceae Eukaryota UNPD*
NPO12468.1 Asarum heterotropoides var. mandshuricum Varieties Aristolochiaceae Eukaryota HerDing*
NPO24159 Fructus amomi NA NA NA HerDing*
NPO8068 Blumea mollis Species Asteraceae Eukaryota UNPD*
NPO2298 Streptomyces platensis Species Streptomycetaceae Bacteria UNPD*
NPO2788 Virola surinamensis Species Myristicaceae Eukaryota Phytochemistry,1978,17: 783-786
NPO2846 Piper sarmentosum Species Piperaceae Eukaryota TCMID*
NPO7709 Spiracantha cornifolia Species Asteraceae Eukaryota UNPD*
NPO12468.2 Asarum heterotropoides f. schm. var. mandshuricum (maxim.) kitag. Varieties Aristolochiaceae Eukaryota TCM_Taiwan*
NPO26721 Apium graveolens Species Apiaceae Eukaryota TCM_Taiwan*
NPO12509 Dipterocarpus dyeri Species Dipterocarpaceae Eukaryota UNPD*
NPO205 Lasianthus fordii Species Rubiaceae Eukaryota UNPD*
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota TCMID*
NPO2352 Tynanthus panurensis Species Bignoniaceae Eukaryota UNPD*
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota TCM_Taiwan*
NPO26721 Apium graveolens Species Apiaceae Eukaryota HerDing*
NPO25444 Christisonia bicolor Species Orobanchaceae Eukaryota UNPD*
NPO832 Pseudocinchona pachyceras Species Rubiaceae Eukaryota UNPD*
NPO11291 Styrax benzoin Species Styracaceae Eukaryota TCMID*
NPO1420 Tenebrio obscurus Species Tenebrionidae Eukaryota UNPD*
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota HerDing*
NPO28047 Iris florentina Species Tarachodidae Eukaryota HerDing*
NPO1763 Rabdosia angustifolia Species Lamiaceae Eukaryota UNPD*
NPO11553 Phebalium dentatum Species Rutaceae Eukaryota UNPD*
NPO20705 Fructus amomi rotundus NA NA NA TCMID*
NPO20291 Phyllanthus oligospermus Species Phyllanthaceae Eukaryota UNPD*
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota HerDing*
NPO2978 Croton tiglium Species Euphorbiaceae Eukaryota HerDing*
NPO17811 Cephalonoplos segetum Species Asteraceae Eukaryota UNPD*
NPO21373 Vitex trifolia Species Lamiaceae Eukaryota TCMID*
NPO14358 Rhodobacter sphaeroides Species Rhodobacteraceae Bacteria UNPD*
NPO30081 Alpinia speciosa Species Staphylinidae Eukaryota TCM_Taiwan*
NPO5823 Helichrysum auriceps Species Asteraceae Eukaryota UNPD*
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota TCMID*
NPO12436 Quercus imbricaria Species Fagaceae Eukaryota UNPD*
NPO30081 Alpinia speciosa Species Staphylinidae Eukaryota HerDing*
NPO30526 Notopterygium incisum NA NA NA HerDing*
NPO5384 Ligustrum obtusifolium Species Oleaceae Eukaryota UNPD*
NPO2978 Croton tiglium Species Euphorbiaceae Eukaryota TCMID*
NPO12078 Vepris nobilis Species Rutaceae Eukaryota UNPD*
NPO3912 Areca catechu Species Arecaceae Eukaryota HerDing*
NPO11998 Ledebouria socialis Species Hyacinthaceae Eukaryota UNPD*
NPO6583 Clematis chinensis Species Ranunculaceae Eukaryota TCMID*
NPO761 Fagus fusca Species Fagaceae Eukaryota UNPD*
NPO4702 Trichosanthes rosthornii Species Cucurbitaceae Eukaryota HerDing*
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota TCMSP*
NPO5008 Hubertia tomentosa Species Asteraceae Eukaryota UNPD*
NPO11699 Ecballium elaterium Species Cucurbitaceae Eukaryota UNPD*
NPO11474 Ligusticum jeholense Species Apiaceae Eukaryota TCMID*
NPO4138 Betula platyphylla Species Betulaceae Eukaryota UNPD*
NPO4795 Prunus armeniaca Species Rosaceae Eukaryota HerDing*
NPO29707 Benzoinum NA NA NA TCMSP*
NPO10900 Cinnamomum subavenium Species Lauraceae Eukaryota UNPD*
NPO25198 Octopus vulgaris Species Octopodidae Eukaryota UNPD*
NPO20107 Asarum forbesii Species Aristolochiaceae Eukaryota TCMID*
NPO19004 Dryobalanops camphora Species Dipterocarpaceae Eukaryota UNPD*
NPO7393 Esenbeckia nesiotica Species Rutaceae Eukaryota UNPD*
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota TCM_Taiwan*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*
NPO9305 Iotrochota purpurea Species Iotrochotidae Eukaryota UNPD*
NPO14057 Apollonias barbujana Species Lauraceae Eukaryota UNPD*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TCMID*
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota TCMID*
NPO9672 Lotus ucrainicus Species Fabaceae Eukaryota UNPD*
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota HerDing*
NPO11262 Alpinia katsumadai hayat Species Staphylinidae Eukaryota TCMSP*
NPO12669 Cassine papillosa Species Celastraceae Eukaryota UNPD*
NPO27036 Xenia blumi Species Xeniidae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT985 Organism Cladosporium cucumerinum Cladosporium cucumerinum Activity = 20 ug 7760070
NPT1381 Organism Aedes aegypti Aedes aegypti LD100 = 25 ppm 7760070
NPT1819 Organism Microsporum canis Arthroderma otae MIC > 50 ug/ml 10543891
NPT327 Organism Microsporum gypseum Microsporum gypseum MIC > 50 ug/ml 10543891
NPT330 Organism Trichophyton mentagrophytes Trichophyton mentagrophytes MIC > 50 ug/ml 10543891
NPT329 Organism Trichophyton rubrum Trichophyton rubrum MIC > 50 ug/ml 10543891
NPT328 Organism Epidermophyton floccosum Epidermophyton floccosum MIC > 50 ug/ml 10543891
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 10000 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 18526 nM PubChem BioAssay data set
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency 70794.6 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 631 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 580.5 nM PubChem BioAssay data set
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Inhibition = 6.75 % 23062825
NPT67 Individual Protein Cholinesterase Equus caballus Inhibition = -9.87 % 23062825
NPT2 Others Unspecified Potency 16211 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 NPC119949 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
0.982 High Similarity NPC33271
0.9487 High Similarity NPC92869
0.9487 High Similarity NPC283170
0.9487 High Similarity NPC191768
0.9316 High Similarity NPC211231
0.9286 High Similarity NPC204120
0.9189 High Similarity NPC31279
0.9167 High Similarity NPC473960
0.9107 High Similarity NPC203924
0.9099 High Similarity NPC165386
0.9099 High Similarity NPC127326
0.9024 High Similarity NPC63574
0.8952 High Similarity NPC192255
0.8814 High Similarity NPC254625
0.8814 High Similarity NPC15805
0.8814 High Similarity NPC20674
0.8814 High Similarity NPC475961
0.8814 High Similarity NPC308217
0.881 High Similarity NPC136750
0.881 High Similarity NPC196937
0.881 High Similarity NPC58585
0.881 High Similarity NPC471391
0.881 High Similarity NPC266848
0.881 High Similarity NPC471390
0.8803 High Similarity NPC52464
0.8803 High Similarity NPC304208
0.879 High Similarity NPC470633
0.879 High Similarity NPC228769
0.873 High Similarity NPC261812
0.873 High Similarity NPC65183
0.873 High Similarity NPC72046
0.8729 High Similarity NPC63083
0.872 High Similarity NPC184814
0.8718 High Similarity NPC123948
0.8672 High Similarity NPC189474
0.8667 High Similarity NPC472596
0.8649 High Similarity NPC292792
0.8644 High Similarity NPC259638
0.8605 High Similarity NPC143895
0.8605 High Similarity NPC25695
0.8605 High Similarity NPC172818
0.8595 High Similarity NPC477886
0.8595 High Similarity NPC285289
0.8594 High Similarity NPC185680
0.8594 High Similarity NPC31530
0.8594 High Similarity NPC145722
0.8594 High Similarity NPC256776
0.8583 High Similarity NPC344161
0.8583 High Similarity NPC222175
0.8571 High Similarity NPC474612
0.8559 High Similarity NPC193067
0.8548 High Similarity NPC52593
0.8548 High Similarity NPC112571
0.8548 High Similarity NPC50683
0.8548 High Similarity NPC285725
0.8538 High Similarity NPC196420
0.8538 High Similarity NPC185908
0.8527 High Similarity NPC73071
0.8527 High Similarity NPC25333
0.8527 High Similarity NPC49235
0.8527 High Similarity NPC148893
0.8527 High Similarity NPC150534
0.8525 High Similarity NPC261661
0.8516 High Similarity NPC1474
0.8516 High Similarity NPC112237
0.8487 Intermediate Similarity NPC212643
0.8487 Intermediate Similarity NPC199209
0.8468 Intermediate Similarity NPC310905
0.8468 Intermediate Similarity NPC12714
0.8462 Intermediate Similarity NPC11453
0.8462 Intermediate Similarity NPC32189
0.8462 Intermediate Similarity NPC121651
0.8462 Intermediate Similarity NPC197166
0.8455 Intermediate Similarity NPC282496
0.8455 Intermediate Similarity NPC233526
0.8443 Intermediate Similarity NPC301641
0.8443 Intermediate Similarity NPC49341
0.8443 Intermediate Similarity NPC310373
0.8443 Intermediate Similarity NPC80241
0.8438 Intermediate Similarity NPC7744
0.843 Intermediate Similarity NPC229401
0.8413 Intermediate Similarity NPC165128
0.8413 Intermediate Similarity NPC222127
0.8413 Intermediate Similarity NPC226862
0.8413 Intermediate Similarity NPC82862
0.8413 Intermediate Similarity NPC158471
0.8413 Intermediate Similarity NPC57119
0.8409 Intermediate Similarity NPC284464
0.8403 Intermediate Similarity NPC111225
0.84 Intermediate Similarity NPC88297
0.84 Intermediate Similarity NPC9891
0.84 Intermediate Similarity NPC186845
0.8397 Intermediate Similarity NPC474039
0.8397 Intermediate Similarity NPC20796
0.8397 Intermediate Similarity NPC283949
0.8387 Intermediate Similarity NPC206487
0.8387 Intermediate Similarity NPC5796
0.8385 Intermediate Similarity NPC236522
0.8385 Intermediate Similarity NPC240915
0.8374 Intermediate Similarity NPC288238
0.8374 Intermediate Similarity NPC270326
0.8374 Intermediate Similarity NPC264885
0.8374 Intermediate Similarity NPC41562
0.8374 Intermediate Similarity NPC194626
0.8372 Intermediate Similarity NPC215833
0.8372 Intermediate Similarity NPC69513
0.8361 Intermediate Similarity NPC199023
0.8361 Intermediate Similarity NPC166759
0.8359 Intermediate Similarity NPC469698
0.8359 Intermediate Similarity NPC82111
0.8359 Intermediate Similarity NPC227160
0.8359 Intermediate Similarity NPC473412
0.8347 Intermediate Similarity NPC69670
0.8346 Intermediate Similarity NPC300798
0.8346 Intermediate Similarity NPC312199
0.8346 Intermediate Similarity NPC58137
0.8333 Intermediate Similarity NPC201404
0.8333 Intermediate Similarity NPC53722
0.8333 Intermediate Similarity NPC8050
0.8333 Intermediate Similarity NPC290714
0.8333 Intermediate Similarity NPC292487
0.8333 Intermediate Similarity NPC473093
0.8333 Intermediate Similarity NPC473092
0.8333 Intermediate Similarity NPC9068
0.8333 Intermediate Similarity NPC113550
0.8333 Intermediate Similarity NPC6369
0.8333 Intermediate Similarity NPC30951
0.832 Intermediate Similarity NPC475169
0.832 Intermediate Similarity NPC203133
0.832 Intermediate Similarity NPC298757
0.832 Intermediate Similarity NPC234400
0.832 Intermediate Similarity NPC105925
0.832 Intermediate Similarity NPC193544
0.832 Intermediate Similarity NPC472093
0.832 Intermediate Similarity NPC208950
0.832 Intermediate Similarity NPC60885
0.832 Intermediate Similarity NPC116907
0.832 Intermediate Similarity NPC117214
0.832 Intermediate Similarity NPC221077
0.832 Intermediate Similarity NPC173608
0.832 Intermediate Similarity NPC57490
0.832 Intermediate Similarity NPC251855
0.832 Intermediate Similarity NPC17943
0.832 Intermediate Similarity NPC85830
0.832 Intermediate Similarity NPC233410
0.8308 Intermediate Similarity NPC251981
0.8308 Intermediate Similarity NPC13745
0.8308 Intermediate Similarity NPC7163
0.8308 Intermediate Similarity NPC107478
0.8308 Intermediate Similarity NPC48863
0.8306 Intermediate Similarity NPC249788
0.8306 Intermediate Similarity NPC197757
0.8306 Intermediate Similarity NPC220598
0.8306 Intermediate Similarity NPC165375
0.8306 Intermediate Similarity NPC228922
0.8295 Intermediate Similarity NPC162093
0.8295 Intermediate Similarity NPC299144
0.8295 Intermediate Similarity NPC470270
0.8293 Intermediate Similarity NPC193484
0.8284 Intermediate Similarity NPC176586
0.8284 Intermediate Similarity NPC472562
0.8284 Intermediate Similarity NPC210354
0.8284 Intermediate Similarity NPC174522
0.8284 Intermediate Similarity NPC80326
0.8281 Intermediate Similarity NPC233224
0.8281 Intermediate Similarity NPC271208
0.8279 Intermediate Similarity NPC232084
0.8279 Intermediate Similarity NPC474565
0.8279 Intermediate Similarity NPC61516
0.8279 Intermediate Similarity NPC247364
0.8279 Intermediate Similarity NPC10932
0.8276 Intermediate Similarity NPC82016
0.8271 Intermediate Similarity NPC226547
0.8271 Intermediate Similarity NPC46591
0.8271 Intermediate Similarity NPC103448
0.8271 Intermediate Similarity NPC56091
0.8271 Intermediate Similarity NPC216434
0.8271 Intermediate Similarity NPC177868
0.8268 Intermediate Similarity NPC281864
0.8268 Intermediate Similarity NPC54321
0.8268 Intermediate Similarity NPC210674
0.8268 Intermediate Similarity NPC328682
0.8258 Intermediate Similarity NPC195196
0.8254 Intermediate Similarity NPC18924
0.8254 Intermediate Similarity NPC214406
0.8254 Intermediate Similarity NPC28730
0.8254 Intermediate Similarity NPC78974
0.8254 Intermediate Similarity NPC223136
0.8254 Intermediate Similarity NPC44748
0.8254 Intermediate Similarity NPC223953
0.8254 Intermediate Similarity NPC103823
0.825 Intermediate Similarity NPC221049
0.8244 Intermediate Similarity NPC38101
0.824 Intermediate Similarity NPC183446
0.824 Intermediate Similarity NPC105513
0.8231 Intermediate Similarity NPC49074
0.8231 Intermediate Similarity NPC132895
0.8226 Intermediate Similarity NPC473411
0.8226 Intermediate Similarity NPC71579
0.8226 Intermediate Similarity NPC262253

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC119949 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
0.875 High Similarity NPD3705 Approved
0.8347 Intermediate Similarity NPD1357 Approved
0.8226 Intermediate Similarity NPD2981 Phase 2
0.816 Intermediate Similarity NPD2983 Phase 2
0.816 Intermediate Similarity NPD2982 Phase 2
0.8136 Intermediate Similarity NPD228 Approved
0.8062 Intermediate Similarity NPD3027 Phase 3
0.8047 Intermediate Similarity NPD3018 Phase 2
0.8 Intermediate Similarity NPD5283 Phase 1
0.7929 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7803 Intermediate Similarity NPD554 Clinical (unspecified phase)
0.771 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7634 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7612 Intermediate Similarity NPD1613 Approved
0.7612 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7574 Intermediate Similarity NPD6111 Discontinued
0.7534 Intermediate Similarity NPD37 Approved
0.7465 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7464 Intermediate Similarity NPD3539 Phase 1
0.746 Intermediate Similarity NPD5536 Phase 2
0.741 Intermediate Similarity NPD3540 Phase 1
0.741 Intermediate Similarity NPD1375 Discontinued
0.7402 Intermediate Similarity NPD1548 Phase 1
0.7383 Intermediate Similarity NPD4966 Approved
0.7383 Intermediate Similarity NPD4967 Phase 2
0.7383 Intermediate Similarity NPD4965 Approved
0.7379 Intermediate Similarity NPD1653 Approved
0.7324 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD1610 Phase 2
0.7308 Intermediate Similarity NPD1091 Approved
0.7308 Intermediate Similarity NPD422 Phase 1
0.7303 Intermediate Similarity NPD7199 Phase 2
0.7295 Intermediate Similarity NPD2684 Approved
0.7285 Intermediate Similarity NPD6234 Discontinued
0.7273 Intermediate Similarity NPD7124 Phase 2
0.7246 Intermediate Similarity NPD2492 Phase 1
0.7222 Intermediate Similarity NPD5297 Approved
0.7213 Intermediate Similarity NPD1358 Approved
0.7208 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1242 Phase 1
0.7123 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD4357 Discontinued
0.7101 Intermediate Similarity NPD1558 Phase 1
0.7095 Intermediate Similarity NPD6055 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD940 Approved
0.7083 Intermediate Similarity NPD846 Approved
0.7083 Intermediate Similarity NPD5084 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD2219 Phase 1
0.7073 Intermediate Similarity NPD290 Approved
0.7068 Intermediate Similarity NPD4749 Approved
0.7068 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD7843 Approved
0.7063 Intermediate Similarity NPD4236 Phase 3
0.7063 Intermediate Similarity NPD4237 Approved
0.7059 Intermediate Similarity NPD4908 Phase 1
0.7059 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD1424 Approved
0.7037 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD6783 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD7157 Approved
0.7031 Intermediate Similarity NPD709 Approved
0.7007 Intermediate Similarity NPD1350 Approved
0.7007 Intermediate Similarity NPD1349 Approved
0.7007 Intermediate Similarity NPD1351 Approved
0.7007 Intermediate Similarity NPD2669 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1772 Clinical (unspecified phase)
0.6993 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6992 Remote Similarity NPD3134 Approved
0.6984 Remote Similarity NPD1139 Approved
0.6984 Remote Similarity NPD1137 Approved
0.6962 Remote Similarity NPD3818 Discontinued
0.6962 Remote Similarity NPD7228 Approved
0.696 Remote Similarity NPD5451 Approved
0.6957 Remote Similarity NPD5718 Phase 2
0.6957 Remote Similarity NPD5110 Phase 2
0.6957 Remote Similarity NPD5109 Approved
0.6957 Remote Similarity NPD5111 Phase 2
0.6957 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6957 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6954 Remote Similarity NPD3382 Approved
0.6954 Remote Similarity NPD3383 Approved
0.6954 Remote Similarity NPD3384 Approved
0.6948 Remote Similarity NPD919 Approved
0.6947 Remote Similarity NPD5691 Approved
0.6944 Remote Similarity NPD6674 Discontinued
0.6934 Remote Similarity NPD1008 Clinical (unspecified phase)
0.6929 Remote Similarity NPD230 Phase 1
0.6929 Remote Similarity NPD1138 Approved
0.6928 Remote Similarity NPD3882 Suspended
0.6923 Remote Similarity NPD1408 Clinical (unspecified phase)
0.6923 Remote Similarity NPD7266 Discontinued
0.6908 Remote Similarity NPD2978 Approved
0.6908 Remote Similarity NPD2977 Approved
0.6906 Remote Similarity NPD2674 Phase 3
0.6894 Remote Similarity NPD4626 Approved
0.6894 Remote Similarity NPD17 Approved
0.6889 Remote Similarity NPD2922 Phase 1
0.6884 Remote Similarity NPD4625 Phase 3
0.687 Remote Similarity NPD1182 Approved
0.687 Remote Similarity NPD7534 Approved
0.687 Remote Similarity NPD7533 Approved
0.6867 Remote Similarity NPD4005 Discontinued
0.6867 Remote Similarity NPD7261 Clinical (unspecified phase)
0.6864 Remote Similarity NPD9296 Approved
0.6863 Remote Similarity NPD3817 Phase 2
0.6863 Remote Similarity NPD6374 Clinical (unspecified phase)
0.6861 Remote Similarity NPD9494 Approved
0.6857 Remote Similarity NPD3620 Phase 2
0.6857 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6842 Remote Similarity NPD1934 Approved
0.6835 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6825 Remote Similarity NPD556 Approved
0.6821 Remote Similarity NPD7028 Phase 2
0.6821 Remote Similarity NPD4675 Approved
0.6821 Remote Similarity NPD4678 Approved
0.6818 Remote Similarity NPD1651 Approved
0.6813 Remote Similarity NPD7054 Approved
0.6809 Remote Similarity NPD1933 Approved
0.6809 Remote Similarity NPD3657 Discovery
0.6803 Remote Similarity NPD291 Approved
0.6803 Remote Similarity NPD5058 Phase 3
0.68 Remote Similarity NPD4210 Discontinued
0.6797 Remote Similarity NPD5535 Approved
0.6797 Remote Similarity NPD821 Approved
0.6797 Remote Similarity NPD2801 Approved
0.6795 Remote Similarity NPD5494 Approved
0.6791 Remote Similarity NPD1281 Approved
0.6791 Remote Similarity NPD776 Approved
0.679 Remote Similarity NPD7240 Approved
0.6776 Remote Similarity NPD5089 Approved
0.6776 Remote Similarity NPD5090 Approved
0.677 Remote Similarity NPD7074 Phase 3
0.677 Remote Similarity NPD7472 Approved
0.6767 Remote Similarity NPD1778 Approved
0.6761 Remote Similarity NPD2653 Approved
0.6759 Remote Similarity NPD1372 Clinical (unspecified phase)
0.6759 Remote Similarity NPD970 Clinical (unspecified phase)
0.6757 Remote Similarity NPD1511 Approved
0.6752 Remote Similarity NPD1247 Approved
0.6744 Remote Similarity NPD1241 Discontinued
0.6741 Remote Similarity NPD1608 Approved
0.6741 Remote Similarity NPD1840 Phase 2
0.6739 Remote Similarity NPD2861 Phase 2
0.6738 Remote Similarity NPD1240 Approved
0.6736 Remote Similarity NPD2161 Phase 2
0.6714 Remote Similarity NPD1296 Phase 2
0.6714 Remote Similarity NPD3144 Approved
0.6714 Remote Similarity NPD3145 Approved
0.6713 Remote Similarity NPD6896 Approved
0.6713 Remote Similarity NPD6895 Approved
0.6712 Remote Similarity NPD3060 Approved
0.6712 Remote Similarity NPD1652 Phase 2
0.6711 Remote Similarity NPD4739 Approved
0.6711 Remote Similarity NPD3688 Clinical (unspecified phase)
0.6711 Remote Similarity NPD3146 Approved
0.671 Remote Similarity NPD6788 Approved
0.6693 Remote Similarity NPD4750 Phase 3
0.6693 Remote Similarity NPD3022 Approved
0.6693 Remote Similarity NPD3021 Approved
0.6691 Remote Similarity NPD5327 Phase 3
0.669 Remote Similarity NPD447 Suspended
0.6688 Remote Similarity NPD5563 Clinical (unspecified phase)
0.6688 Remote Similarity NPD4585 Approved
0.6667 Remote Similarity NPD3926 Phase 2
0.6667 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7466 Approved
0.6667 Remote Similarity NPD4108 Discontinued
0.6667 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4055 Discovery
0.6667 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1512 Approved
0.6667 Remote Similarity NPD4110 Phase 3
0.6667 Remote Similarity NPD5604 Discontinued
0.6646 Remote Similarity NPD7808 Phase 3
0.6645 Remote Similarity NPD2358 Clinical (unspecified phase)
0.6645 Remote Similarity NPD5353 Approved
0.6643 Remote Similarity NPD1607 Approved
0.6642 Remote Similarity NPD1283 Approved
0.6642 Remote Similarity NPD8651 Approved
0.6641 Remote Similarity NPD6671 Approved
0.6626 Remote Similarity NPD6797 Phase 2
0.6621 Remote Similarity NPD3454 Phase 3
0.6621 Remote Similarity NPD2796 Approved
0.6604 Remote Similarity NPD6232 Discontinued
0.6599 Remote Similarity NPD1243 Approved
0.6593 Remote Similarity NPD3496 Discontinued
0.6587 Remote Similarity NPD968 Approved
0.6585 Remote Similarity NPD7251 Discontinued
0.6581 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6579 Remote Similarity NPD3686 Approved
0.6579 Remote Similarity NPD3687 Approved
0.6569 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6569 Remote Similarity NPD1669 Approved
0.6569 Remote Similarity NPD3685 Discontinued
0.6567 Remote Similarity NPD5585 Approved
0.6562 Remote Similarity NPD5242 Approved
0.6556 Remote Similarity NPD5261 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   4276
ChEMBL   CHEMBL481044
ZINC  

Physicochemical Properties

Molecular Weight:  192.08
ALogP:  0.6742
MLogP:  2.34
XLogP:  2.486
# Rotatable Bonds:  4
Polar Surface Area:  27.69
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  14

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