NPASS Natural Product

Natural Product: NPC31279

Natural Product ID:	NPC31279
Common Name:	Safrole
IUPAC Name:	5-prop-2-enyl-1,3-benzodioxole
Synonyms:	Safrole; Shikimol
Molecular Formula:	C10H10O2
Standard InCHIKey:	ZMQAAUBTXCXRIC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
Canonical SMILES:	C=CCc1ccc2c(c1)OCO2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO8455	Magnolia officinalis rehd et wils	Species	Magnoliaceae	Eukaryota	TCMSP*
NPO1382	Hyptis tomentosa	Species	Lamiaceae	Eukaryota	UNPD*
NPO9546	Cinamomum cassia	NA	NA	NA	TM-MC*
NPO21334	Artemisia dracunculus	Species	Asteraceae	Eukaryota	UNPD*
NPO5911	Anchusa officinalis	Species	Boraginaceae	Eukaryota	UNPD*
NPO12588	Cornus officinalis	Species	Cornaceae	Eukaryota	TCMSP*
NPO17811	Cephalonoplos segetum	Species	Asteraceae	Eukaryota	UNPD*
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	TM-MC*
NPO20894	Nectandra polita	Species	Lauraceae	Eukaryota	UNPD*
NPO20889	Anastrepha suspensa	Species	Tephritidae	Eukaryota	UNPD*
NPO8000	Gypsophila licentiana hand.-mazz.	Species	Caryophyllaceae	Eukaryota	TCMSP*
NPO10757	Cyanospira rippkae	Species	Aphanizomenonaceae	Bacteria	UNPD*
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota	TM-MC*
NPO27223	Sonchus leptocephalus	Species	Asteraceae	Eukaryota	UNPD*
NPO24103	Pyracantha angustifolia	Species	Rosaceae	Eukaryota	UNPD*
NPO23240	Inula germanica	Species	Asteraceae	Eukaryota	UNPD*
NPO29610	Aristolochiae fructus	NA	NA	NA	TCMSP*
NPO22880	Aspergillus caespitosus	Species	Aspergillaceae	Eukaryota	UNPD*
NPO5270	Citrus natsudaidai	Species	Rutaceae	Eukaryota	TM-MC*
NPO23077	Laurencia irieii	Species	Rhodomelaceae	Eukaryota	UNPD*
NPO11997	Leucophyllum ambiguum	Species	Scrophulariaceae	Eukaryota	UNPD*
NPO22104	Trifolium pratense	Species	Fabaceae	Eukaryota	UNPD*
NPO18840	Platycladi cacumen	NA	NA	NA	TCMSP*
NPO13106	Rhodomyrtus tomentosa	Species	Myrtaceae	Eukaryota	UNPD*
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	TM-MC*
NPO12154	Gibberella saubinetii	NA	NA	NA	UNPD*
NPO13926	Protaetia cuprea	Species	Scarabaeidae	Eukaryota	UNPD*
NPO11262	Alpinia katsumadai hayat	Species	Staphylinidae	Eukaryota	TCMSP*
NPO19928	Lachnoanaerobaculum saburreum	Species	Lachnospiraceae	Bacteria	UNPD*
NPO21355	Elsholtzia ciliata	Species	Lamiaceae	Eukaryota	TM-MC*
NPO11871	Illicium difengpi	Species	Schisandraceae	Eukaryota	TM-MC*
NPO15193	Cacia concinna	NA	NA	NA	UNPD*
NPO7393	Esenbeckia nesiotica	Species	Rutaceae	Eukaryota	UNPD*
NPO15294	Magnolia salicifolia	Species	Magnoliaceae	Eukaryota	TCM_Taiwan*
NPO20120	Asari radix et rhizoma	NA	NA	NA	TCMSP*
NPO7027	Metapenaeus macleayi	Species	Penaeidae	Eukaryota	UNPD*
NPO21023	Astilbe koreana	Species	Saxifragaceae	Eukaryota	UNPD*
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	TM-MC*
NPO745	Rubus trifidus	Species	Rosaceae	Eukaryota	UNPD*
NPO5334	Rhodotypos scandens	Species	Rosaceae	Eukaryota	UNPD*
NPO18063	Illicium religiosum	Species	Schisandraceae	Eukaryota	TCM_Taiwan*
NPO25682	Acorus calamus	Species	Acoraceae	Eukaryota	TM-MC*
NPO20635	Dalbergia frutescens	Species	Fabaceae	Eukaryota	UNPD*
NPO8532	Helipterum tenellum	Species	Asteraceae	Eukaryota	UNPD*
NPO29110	Litsea cubeba	Species	Lauraceae	Eukaryota	TM-MC*
NPO9962	Pocillopora damicornis	Species	Pocilloporidae	Eukaryota	UNPD*
NPO8570	Ficus elastica	Species	Moraceae	Eukaryota	UNPD*
NPO18765	Juniperus scopulorum	Species	Cupressaceae	Eukaryota	TCM_Taiwan*
NPO5681	Acorus gramineus	Species	Acoraceae	Eukaryota	TM-MC*
NPO16287	Artemisia glutinosa	Species	Asteraceae	Eukaryota	UNPD*
NPO16137	Mappia foetida	Species	Icacinaceae	Eukaryota	UNPD*
NPO5746	Pancratium trianthum	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO18046	Mosla chinensis	Species	Lamiaceae	Eukaryota	TM-MC*
NPO19799	Erwinia rhapontici	Species	Erwiniaceae	Bacteria	UNPD*
NPO14237	Malaxis grandifolia	Species	Orchidaceae	Eukaryota	UNPD*
NPO20107	Asarum forbesii	Species	Aristolochiaceae	Eukaryota	TCM_Taiwan*
NPO8666	Acorus tatarinowii	Species	Acoraceae	Eukaryota	TM-MC*
NPO20316	Hypselodoris cantabrica	Species	Chromodorididae	Eukaryota	UNPD*
NPO28409	Lens phaseoloides	Species	Fabaceae	Eukaryota	UNPD*
NPO5241	Myristica fragrans	Species	Myristicaceae	Eukaryota	TM-MC*
NPO2665	Andinobates fulguritus	Species	Dendrobatidae	Eukaryota	UNPD*
NPO6873	Salvia xalapensis	Species	Lamiaceae	Eukaryota	UNPD*
NPO20414	Ocimum basilicum	Species	Lamiaceae	Eukaryota	TCM_Taiwan*
NPO2921	Angelica acutiloba	Species	Apiaceae	Eukaryota	TM-MC*
NPO18379	Satureja atropatana	Species	Lamiaceae	Eukaryota	UNPD*
NPO20953	Coprosma acerosa	Species	Rubiaceae	Eukaryota	UNPD*
NPO19048	Pinellia ternata	Species	Araceae	Eukaryota	TM-MC*
NPO21775	Zilla spinosa	Species	Brassicaceae	Eukaryota	UNPD*
NPO4785	Persicaria thunbergii	Species	Polygonaceae	Eukaryota	UNPD*
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	TCM_Taiwan*
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota	TM-MC*
NPO2081	Agave lophantha	Species	Asparagaceae	Eukaryota	UNPD*
NPO16877	Aconitum episcopale	Species	Ranunculaceae	Eukaryota	UNPD*
NPO11169	Piper cubeba	Species	Piperaceae	Eukaryota	TM-MC*
NPO22298	Inula thapsoides	Species	Asteraceae	Eukaryota	UNPD*
NPO16552	Aromia moschata	Species	Cerambycidae	Eukaryota	UNPD*
NPO30739	Forsythia suspense	Species	Oleaceae	Eukaryota	TCM_Taiwan*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	TM-MC*
NPO20190	Oxandra xylopioides	Species	Annonaceae	Eukaryota	UNPD*
NPO21470	Conoideocrella tenuis	Species	Clavicipitaceae	Eukaryota	UNPD*
NPO21771	Citrus trifoliata	Species	Rutaceae	Eukaryota	TM-MC*
NPO13368	Monomorium delagoense	Species	Formicidae	Eukaryota	UNPD*
NPO22490	Limeum pterocarpum	Species	Limeaceae	Eukaryota	UNPD*
NPO5241	Myristica fragrans	Species	Myristicaceae	Eukaryota	TCM_Taiwan*
NPO12468	Asarum heterotropoides	Species	Aristolochiaceae	Eukaryota	TM-MC*
NPO22746	Salix sieboldiana	Species	Salicaceae	Eukaryota	UNPD*
NPO19953	Lupinus formosus	Species	Fabaceae	Eukaryota	UNPD*
NPO22551	Trifolium alexandrium	Species	Fabaceae	Eukaryota	UNPD*
NPO14465	Ramalina terebrata	Species	Ramalinaceae	Eukaryota	UNPD*
NPO6336	Asarum sieboldii	Species	Aristolochiaceae	Eukaryota	TCM_Taiwan*
NPO22042	Kaunia arbuscularis	Species	Asteraceae	Eukaryota	UNPD*
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	UNPD*
NPO4539	Ipomoea cristulata	Species	Convolvulaceae	Eukaryota	UNPD*
NPO20012	Wunderlichia mirabilis	Species	Asteraceae	Eukaryota	UNPD*
NPO6701	Cinnamomum camphora	Species	Lauraceae	Eukaryota	TCM_Taiwan*
NPO22344	Aconitum macrorhynchum	Species	Ranunculaceae	Eukaryota	UNPD*
NPO20827	Boronia muelleri	Species	Rutaceae	Eukaryota	UNPD*
NPO11146	Cinnamomum micranthum	Species	Lauraceae	Eukaryota	UNPD*
NPO21212	Scrophularia smithii	Species	Scrophulariaceae	Eukaryota	UNPD*
NPO14126	Garcinia oligantha	Species	Clusiaceae	Eukaryota	UNPD*
NPO3939	Ardisia arborescens	Species	Primulaceae	Eukaryota	UNPD*
NPO7909	Parmelia vittata	Species	Parmeliaceae	Eukaryota	UNPD*
NPO20764	Euphorbia caducifolia	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO13970	Caryopteris mongholica	Species	Lamiaceae	Eukaryota	UNPD*
NPO20045	Burkholderia cepacia	Species	Burkholderiaceae	Bacteria	UNPD*
NPO28335	Bowdichia nitida	Species	Fabaceae	Eukaryota	UNPD*
NPO6519	Calocera viscosa	Species	Dacrymycetaceae	Eukaryota	UNPD*
NPO22689	Cassia carnaval	Species	Fabaceae	Eukaryota	UNPD*
NPO13274	Illicium verum	Species	Schisandraceae	Eukaryota	UNPD*
NPO28620	Elaeagnus umbellata	Species	Elaeagnaceae	Eukaryota	UNPD*
NPO6113	Piper pedicellosum	Species	Piperaceae	Eukaryota	UNPD*
NPO21839	Cymathere triplicata	NA	NA	NA	UNPD*
NPO15276	Morchella vulgaris	Species	Morchellaceae	Eukaryota	UNPD*
NPO21400	Macrocystidia cucumis	Species	Tricholomataceae	Eukaryota	UNPD*
NPO24658	Dillenia papuana	Species	Dilleniaceae	Eukaryota	UNPD*
NPO14260	Euphorbia kansui	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO20508	Ilex kaushue	Species	Aquifoliaceae	Eukaryota	UNPD*
NPO12693	Mesembryanthemum tortuosum	Species	Aizoaceae	Eukaryota	UNPD*
NPO6538	Leptolobium panamense	Species	Fabaceae	Eukaryota	UNPD*
NPO21270	Nerita albicilla	Species	Neritidae	Eukaryota	UNPD*
NPO15902	Iris spuria	Species	Iridaceae	Eukaryota	UNPD*
NPO16626	Leucetta microrhaphis	Species	Leucettidae	Eukaryota	UNPD*
NPO21079	Actinomadura hibisca	Species	Thermomonosporaceae	Bacteria	UNPD*
NPO20134	Dicliptera riparia	Species	Acanthaceae	Eukaryota	UNPD*
NPO15863	Cardium corbis	Species	Cardiidae	Eukaryota	UNPD*
NPO19880	Palicourea alpina	Species	Rubiaceae	Eukaryota	UNPD*
NPO9971	Diosma acmaephylla	Species	Rutaceae	Eukaryota	UNPD*
NPO17581	Streptomyces fulvoviridis	Species	Streptomycetaceae	Bacteria	UNPD*
NPO22532	Coptis omeiensis	Species	Ranunculaceae	Eukaryota	UNPD*
NPO11460	Sassafras albidum	Species	Lauraceae	Eukaryota	TCM_Taiwan*
NPO8303	Catalpa bignonioides	Species	Bignoniaceae	Eukaryota	UNPD*
NPO22362	Tylophora flava	Species	Apocynaceae	Eukaryota	UNPD*
NPO7237	Xanthostemon oppositifolius	Species	Myrtaceae	Eukaryota	UNPD*
NPO28255	Caryocar glabrum	Species	Caryocaraceae	Eukaryota	UNPD*
NPO12468.2	Asarum heterotropoides f. schm. var. mandshuricum (maxim.) kitag.	Varieties	Aristolochiaceae	Eukaryota	TCM_Taiwan*
NPO13390	Melicope indica	Species	Rutaceae	Eukaryota	UNPD*
NPO490	Lophozonia menziesii	Species	Nothofagaceae	Eukaryota	UNPD*
NPO22410	Bothriospermum secundum	Species	Boraginaceae	Eukaryota	UNPD*
NPO20696	Colchicum macedonicum	Species	Colchicaceae	Eukaryota	UNPD*
NPO10773	Dalbergia rubiginosa	Species	Fabaceae	Eukaryota	UNPD*
NPO29571	Magnoliae flos	NA	NA	NA	TCMSP*
NPO10551	Acanthopanax ricinifolius	NA	NA	NA	UNPD*
NPO21587	Hypericum papuanum	Species	Hypericaceae	Eukaryota	UNPD*
NPO18141	Solanum torvum	Species	Solanaceae	Eukaryota	UNPD*
NPO11871	Illicium difengpi	Species	Schisandraceae	Eukaryota	TCMSP*
NPO5241	Myristica fragrans	Species	Myristicaceae	Eukaryota	UNPD*
NPO29262	Cranfillia vulcanica	Species	Blechnaceae	Eukaryota	UNPD*
NPO29659	Myristicae semen	NA	NA	NA	TCMSP*
NPO22227	Sambucus ebulus	Species	Adoxaceae	Eukaryota	UNPD*
NPO6336	Asarum sieboldii	Species	Aristolochiaceae	Eukaryota	TM-MC*
NPO20077	Posoqueria latifolia	Species	Rubiaceae	Eukaryota	UNPD*
NPO21905	Helianthopsis bishopii	NA	NA	NA	UNPD*
NPO10515	Angelicae sinensis radix	NA	NA	NA	TCMSP*
NPO8217	Resinicium pinicola	Species	NA	Eukaryota	UNPD*
NPO4659	Asiasarum heterotropoides	NA	NA	NA	TM-MC*
NPO15871	Parmelia enteromorpha	Species	Parmeliaceae	Eukaryota	UNPD*
NPO5162	Comaster multifida	Species	Comatulidae	Eukaryota	UNPD*
NPO29679	Lycii fructus	NA	NA	NA	TCMSP*
NPO29584	Forsythiae fructus	NA	NA	NA	TCMSP*
NPO21460	Anethum graveolens	Species	Apiaceae	Eukaryota	UNPD*
NPO29078	Asiasarum sieboldii	NA	NA	NA	TM-MC*
NPO8896	Anacardium occidentale	Species	Anacardiaceae	Eukaryota	UNPD*
NPO16119	Eucalyptus hybrid	Species	Myrtaceae	Eukaryota	UNPD*
NPO5446	Campsis flos	Species	Bignoniaceae	Eukaryota	TCMSP*
NPO4771	Tanacetum santolinoides	Species	Asteraceae	Eukaryota	UNPD*
NPO25825	Saussurea costus	Species	Asteraceae	Eukaryota	TM-MC*
NPO3741	Pagrus major	Species	Sparidae	Eukaryota	UNPD*
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	7
LD50	1
MIC	19
Others	9
Potency	16

Activity Type	# Activity
Cell Line	4
Individual Protein	9
Organism	20
Others	19

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	104500	nM	17175071
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	36100	nM	17175071
NPT400	Cell Line	MDA-MB-435	Homo sapiens	IC50	=	104700	nM	17175071
NPT399	Cell Line	SF-295	Homo sapiens	IC50	=	32600	nM	17175071
NPT2	Others	Unspecified		Activity	=	59.5	%	17175071
NPT2	Others	Unspecified		Activity	=	0.7	%	17175071
NPT2	Others	Unspecified		Activity	=	33.7	%	17175071
NPT2	Others	Unspecified		Activity	=	0	%	17175071
NPT2	Others	Unspecified		Activity	=	31.7	%	17175071
NPT2	Others	Unspecified		Activity	=	0.3	%	17175071
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	400	ug/ml	1517735
NPT2539	Organism	Corynebacterium ammoniagenes	Corynebacterium ammoniagenes	MIC	>	800	ug/ml	1517735
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	800	ug/ml	1517735
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	800	ug/ml	1517735
NPT720	Organism	Enterobacter aerogenes	Enterobacter aerogenes	MIC	>	800	ug/ml	1517735
NPT2242	Organism	Penicillium chrysogenum	Penicillium chrysogenum	MIC	>	800	ug/ml	1517735
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	100	ug/ml	1517735
NPT523	Organism	Malassezia furfur	Malassezia furfur	MIC	=	100	ug/ml	1517735
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	200	ug/ml	1517735
NPT767	Organism	Pichia jadinii	Cyberlindnera jadinii	MIC	=	200	ug/ml	1517735
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	400	ug/ml	1517735
NPT167	Organism	Propionibacterium acnes	Propionibacterium acnes	MIC	=	50	ug/ml	1517735
NPT167	Organism	Propionibacterium acnes	Propionibacterium acnes	MIC	=	50	ug/ml	8158169
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	200	ug/ml	8463795
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	200	ug/ml	8463795
NPT523	Organism	Malassezia furfur	Malassezia furfur	MIC	=	200	ug/ml	8463795
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	70.8	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	IC50	=	10000	nM	DrugMatrix in vitro pharmacology data
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		34376.2	nM	PubChem BioAssay data set
NPT734	Organism	Musca domestica	Musca domestica	LD50	=	18.3	ug	22461383
NPT735	Individual Protein	GABA receptor subunit	Musca domestica	Activity	=	43	%	22461383
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	6160000	nM	10.1007/s00044-013-0484-9
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	=	6160000	nM	10.1007/s00044-013-0484-9
NPT329	Organism	Trichophyton rubrum	Trichophyton rubrum	MIC	=	6160000	nM	10.1007/s00044-013-0484-9
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	83.42	%	23571415
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	100.9	%	23571415
NPT2	Others	Unspecified		Potency		219.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		21689.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		24336.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		74978	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		49188	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		24541.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27417.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		794.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		195.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		68868.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	53200	nM	26774581
NPT2	Others	Unspecified		IC50	=	52300	nM	26774581

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 NPC31279 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	267
0.1-0.2	1421
0.2-0.3	3948
0.3-0.4	9926
0.4-0.5	2566
0.5-0.6	6237
0.6-0.7	4875
0.7-0.8	1463
0.8-0.85	143
0.85-0.9	33
0.9-0.95	9
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9709	High Similarity	NPC127326
0.9223	High Similarity	NPC292792
0.9189	High Similarity	NPC119949
0.9107	High Similarity	NPC344161
0.9091	High Similarity	NPC111225
0.9029	High Similarity	NPC12714
0.9029	High Similarity	NPC310905
0.9009	High Similarity	NPC212643
0.9009	High Similarity	NPC33271
0.9009	High Similarity	NPC199209
0.8947	High Similarity	NPC301641
0.8947	High Similarity	NPC80241
0.885	High Similarity	NPC57501
0.885	High Similarity	NPC69670
0.8793	High Similarity	NPC249788
0.8718	High Similarity	NPC92869
0.8718	High Similarity	NPC191768
0.8718	High Similarity	NPC283170
0.8716	High Similarity	NPC137685
0.8649	High Similarity	NPC303522
0.8644	High Similarity	NPC17348
0.8644	High Similarity	NPC85830
0.8636	High Similarity	NPC173746
0.8636	High Similarity	NPC8547
0.8636	High Similarity	NPC257124
0.8636	High Similarity	NPC156840
0.8621	High Similarity	NPC193484
0.8621	High Similarity	NPC114845
0.8611	High Similarity	NPC227894
0.8611	High Similarity	NPC258171
0.8571	High Similarity	NPC40352
0.8571	High Similarity	NPC274356
0.8571	High Similarity	NPC213711
0.8547	High Similarity	NPC256167
0.8547	High Similarity	NPC211231
0.85	High Similarity	NPC158737
0.85	High Similarity	NPC191302
0.85	High Similarity	NPC177167
0.85	High Similarity	NPC64948
0.85	High Similarity	NPC100129
0.85	High Similarity	NPC99798
0.85	High Similarity	NPC286683
0.85	High Similarity	NPC157740
0.8482	Intermediate Similarity	NPC204120
0.8482	Intermediate Similarity	NPC165106
0.8468	Intermediate Similarity	NPC245552
0.8455	Intermediate Similarity	NPC7097
0.8455	Intermediate Similarity	NPC246358
0.8455	Intermediate Similarity	NPC36108
0.8455	Intermediate Similarity	NPC233731
0.843	Intermediate Similarity	NPC226862
0.843	Intermediate Similarity	NPC158471
0.843	Intermediate Similarity	NPC57119
0.843	Intermediate Similarity	NPC246974
0.843	Intermediate Similarity	NPC147247
0.843	Intermediate Similarity	NPC165128
0.8417	Intermediate Similarity	NPC156944
0.8417	Intermediate Similarity	NPC473960
0.8403	Intermediate Similarity	NPC300955
0.8378	Intermediate Similarity	NPC179309
0.8361	Intermediate Similarity	NPC476748
0.8347	Intermediate Similarity	NPC291449
0.8347	Intermediate Similarity	NPC41331
0.8333	Intermediate Similarity	NPC170583
0.8333	Intermediate Similarity	NPC246133
0.8333	Intermediate Similarity	NPC207541
0.8333	Intermediate Similarity	NPC475815
0.8333	Intermediate Similarity	NPC71105
0.8333	Intermediate Similarity	NPC473264
0.8333	Intermediate Similarity	NPC47194
0.8333	Intermediate Similarity	NPC152186
0.8333	Intermediate Similarity	NPC182147
0.8304	Intermediate Similarity	NPC55300
0.8304	Intermediate Similarity	NPC139617
0.8304	Intermediate Similarity	NPC195873
0.8304	Intermediate Similarity	NPC78918
0.8304	Intermediate Similarity	NPC203924
0.8293	Intermediate Similarity	NPC477694
0.8293	Intermediate Similarity	NPC134764
0.8293	Intermediate Similarity	NPC184814
0.8293	Intermediate Similarity	NPC171550
0.8293	Intermediate Similarity	NPC275950
0.8293	Intermediate Similarity	NPC477705
0.8293	Intermediate Similarity	NPC233224
0.8293	Intermediate Similarity	NPC271208
0.8293	Intermediate Similarity	NPC63574
0.8288	Intermediate Similarity	NPC165386
0.8276	Intermediate Similarity	NPC205502
0.8264	Intermediate Similarity	NPC251466
0.8261	Intermediate Similarity	NPC9341
0.8261	Intermediate Similarity	NPC81067
0.8261	Intermediate Similarity	NPC221049
0.8252	Intermediate Similarity	NPC321956
0.8246	Intermediate Similarity	NPC294941
0.823	Intermediate Similarity	NPC165646
0.8226	Intermediate Similarity	NPC192255
0.8226	Intermediate Similarity	NPC227160
0.8226	Intermediate Similarity	NPC82111
0.8226	Intermediate Similarity	NPC476345
0.8226	Intermediate Similarity	NPC477706
0.819	Intermediate Similarity	NPC164386
0.819	Intermediate Similarity	NPC120075
0.819	Intermediate Similarity	NPC293619
0.8182	Intermediate Similarity	NPC120066
0.816	Intermediate Similarity	NPC106739
0.816	Intermediate Similarity	NPC129687
0.816	Intermediate Similarity	NPC33611
0.816	Intermediate Similarity	NPC158526
0.816	Intermediate Similarity	NPC227002
0.816	Intermediate Similarity	NPC471505
0.816	Intermediate Similarity	NPC147616
0.816	Intermediate Similarity	NPC219671
0.816	Intermediate Similarity	NPC100223
0.816	Intermediate Similarity	NPC259742
0.816	Intermediate Similarity	NPC7744
0.816	Intermediate Similarity	NPC97316
0.816	Intermediate Similarity	NPC104077
0.816	Intermediate Similarity	NPC16830
0.816	Intermediate Similarity	NPC171928
0.8155	Intermediate Similarity	NPC71853
0.8151	Intermediate Similarity	NPC312713
0.8151	Intermediate Similarity	NPC172676
0.8151	Intermediate Similarity	NPC57268
0.8151	Intermediate Similarity	NPC216929
0.8151	Intermediate Similarity	NPC65933
0.8151	Intermediate Similarity	NPC126935
0.8145	Intermediate Similarity	NPC173308
0.8145	Intermediate Similarity	NPC181079
0.813	Intermediate Similarity	NPC469977
0.812	Intermediate Similarity	NPC474040
0.812	Intermediate Similarity	NPC474214
0.812	Intermediate Similarity	NPC255675
0.812	Intermediate Similarity	NPC470626
0.8095	Intermediate Similarity	NPC112237
0.8095	Intermediate Similarity	NPC471390
0.8095	Intermediate Similarity	NPC266848
0.8095	Intermediate Similarity	NPC136750
0.8095	Intermediate Similarity	NPC58585
0.8095	Intermediate Similarity	NPC205915
0.8095	Intermediate Similarity	NPC471391
0.8095	Intermediate Similarity	NPC196937
0.8095	Intermediate Similarity	NPC169973
0.8067	Intermediate Similarity	NPC267064
0.8065	Intermediate Similarity	NPC270849
0.8065	Intermediate Similarity	NPC26653
0.8065	Intermediate Similarity	NPC228769
0.8065	Intermediate Similarity	NPC470633
0.8065	Intermediate Similarity	NPC470706
0.8058	Intermediate Similarity	NPC8002
0.8058	Intermediate Similarity	NPC99886
0.8058	Intermediate Similarity	NPC259134
0.8058	Intermediate Similarity	NPC177844
0.8051	Intermediate Similarity	NPC475961
0.8051	Intermediate Similarity	NPC254625
0.8051	Intermediate Similarity	NPC135961
0.8051	Intermediate Similarity	NPC310338
0.8051	Intermediate Similarity	NPC320987
0.8051	Intermediate Similarity	NPC24474
0.8051	Intermediate Similarity	NPC281298
0.8051	Intermediate Similarity	NPC308217
0.8051	Intermediate Similarity	NPC15805
0.8051	Intermediate Similarity	NPC299406
0.8051	Intermediate Similarity	NPC181969
0.8051	Intermediate Similarity	NPC474320
0.8051	Intermediate Similarity	NPC311595
0.8051	Intermediate Similarity	NPC20674
0.8037	Intermediate Similarity	NPC470161
0.8034	Intermediate Similarity	NPC86947
0.8034	Intermediate Similarity	NPC304208
0.8034	Intermediate Similarity	NPC52464
0.8031	Intermediate Similarity	NPC47181
0.8031	Intermediate Similarity	NPC170779
0.8031	Intermediate Similarity	NPC19890
0.8031	Intermediate Similarity	NPC470881
0.8031	Intermediate Similarity	NPC90083
0.8031	Intermediate Similarity	NPC110958
0.8017	Intermediate Similarity	NPC317769
0.8017	Intermediate Similarity	NPC31344
0.8016	Intermediate Similarity	NPC72046
0.8016	Intermediate Similarity	NPC65183
0.8016	Intermediate Similarity	NPC261812
0.8	Intermediate Similarity	NPC241224
0.8	Intermediate Similarity	NPC472024
0.8	Intermediate Similarity	NPC177291
0.8	Intermediate Similarity	NPC194416
0.8	Intermediate Similarity	NPC80600
0.7983	Intermediate Similarity	NPC35071
0.7983	Intermediate Similarity	NPC148615
0.7983	Intermediate Similarity	NPC227217
0.7983	Intermediate Similarity	NPC56214
0.7983	Intermediate Similarity	NPC177475
0.7983	Intermediate Similarity	NPC117780
0.7983	Intermediate Similarity	NPC95614
0.7983	Intermediate Similarity	NPC165133
0.7983	Intermediate Similarity	NPC232316
0.7983	Intermediate Similarity	NPC242885
0.7982	Intermediate Similarity	NPC300166
0.7969	Intermediate Similarity	NPC137172
0.7969	Intermediate Similarity	NPC474139
0.7969	Intermediate Similarity	NPC174191

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC31279 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	249
0.1-0.2	1093
0.2-0.3	1595
0.3-0.4	2803
0.4-0.5	1767
0.5-0.6	1056
0.6-0.7	520
0.7-0.8	73
0.8-0.85	2
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.885	High Similarity	NPD1357	Approved
0.8783	High Similarity	NPD3705	Approved
0.8636	High Similarity	NPD228	Approved
0.8482	Intermediate Similarity	NPD5283	Phase 1
0.8226	Intermediate Similarity	NPD554	Clinical (unspecified phase)
0.7881	Intermediate Similarity	NPD5536	Phase 2
0.7752	Intermediate Similarity	NPD2492	Phase 1
0.7719	Intermediate Similarity	NPD2684	Approved
0.7632	Intermediate Similarity	NPD1358	Approved
0.7556	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7519	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2981	Phase 2
0.75	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD7843	Approved
0.7445	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD2983	Phase 2
0.744	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD2982	Phase 2
0.7422	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD709	Approved
0.7417	Intermediate Similarity	NPD7157	Approved
0.7391	Intermediate Similarity	NPD3134	Approved
0.7388	Intermediate Similarity	NPD1375	Discontinued
0.7377	Intermediate Similarity	NPD1182	Approved
0.7373	Intermediate Similarity	NPD1137	Approved
0.7373	Intermediate Similarity	NPD1139	Approved
0.7364	Intermediate Similarity	NPD3027	Phase 3
0.7364	Intermediate Similarity	NPD2669	Clinical (unspecified phase)
0.735	Intermediate Similarity	NPD5451	Approved
0.7344	Intermediate Similarity	NPD3018	Phase 2
0.7328	Intermediate Similarity	NPD290	Approved
0.7317	Intermediate Similarity	NPD5691	Approved
0.7311	Intermediate Similarity	NPD1138	Approved
0.7308	Intermediate Similarity	NPD5718	Phase 2
0.7308	Intermediate Similarity	NPD5109	Approved
0.7308	Intermediate Similarity	NPD5111	Phase 2
0.7308	Intermediate Similarity	NPD5110	Phase 2
0.7286	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD9296	Approved
0.7258	Intermediate Similarity	NPD4626	Approved
0.7252	Intermediate Similarity	NPD2674	Phase 3
0.7244	Intermediate Similarity	NPD2922	Phase 1
0.7222	Intermediate Similarity	NPD1840	Phase 2
0.7209	Intermediate Similarity	NPD9494	Approved
0.7197	Intermediate Similarity	NPD3620	Phase 2
0.7197	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7177	Intermediate Similarity	NPD1651	Approved
0.7167	Intermediate Similarity	NPD821	Approved
0.7167	Intermediate Similarity	NPD5535	Approved
0.7154	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD776	Approved
0.7143	Intermediate Similarity	NPD1281	Approved
0.7143	Intermediate Similarity	NPD3657	Discovery
0.7143	Intermediate Similarity	NPD1091	Approved
0.7133	Intermediate Similarity	NPD7028	Phase 2
0.7107	Intermediate Similarity	NPD1241	Discontinued
0.7094	Intermediate Similarity	NPD968	Approved
0.709	Intermediate Similarity	NPD2653	Approved
0.708	Intermediate Similarity	NPD1372	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD1613	Approved
0.7068	Intermediate Similarity	NPD1558	Phase 1
0.7059	Intermediate Similarity	NPD3022	Approved
0.7059	Intermediate Similarity	NPD2161	Phase 2
0.7059	Intermediate Similarity	NPD3021	Approved
0.7059	Intermediate Similarity	NPD556	Approved
0.7045	Intermediate Similarity	NPD3145	Approved
0.7045	Intermediate Similarity	NPD3144	Approved
0.7043	Intermediate Similarity	NPD291	Approved
0.7037	Intermediate Similarity	NPD6896	Approved
0.7037	Intermediate Similarity	NPD6895	Approved
0.7031	Intermediate Similarity	NPD5327	Phase 3
0.7029	Intermediate Similarity	NPD4236	Phase 3
0.7029	Intermediate Similarity	NPD4237	Approved
0.7021	Intermediate Similarity	NPD4739	Approved
0.7009	Intermediate Similarity	NPD9697	Approved
0.7	Intermediate Similarity	NPD9365	Approved
0.6992	Remote Similarity	NPD6671	Approved
0.6986	Remote Similarity	NPD2977	Approved
0.6986	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD2978	Approved
0.6985	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD6516	Phase 2
0.6984	Remote Similarity	NPD5846	Approved
0.6978	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD4110	Phase 3
0.6977	Remote Similarity	NPD1283	Approved
0.6939	Remote Similarity	NPD2358	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD3496	Discontinued
0.6918	Remote Similarity	NPD37	Approved
0.6912	Remote Similarity	NPD6111	Discontinued
0.6906	Remote Similarity	NPD6674	Discontinued
0.6905	Remote Similarity	NPD5585	Approved
0.6899	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD1669	Approved
0.6899	Remote Similarity	NPD3685	Discontinued
0.6889	Remote Similarity	NPD1933	Approved
0.6885	Remote Similarity	NPD9379	Approved
0.6885	Remote Similarity	NPD9377	Approved
0.6875	Remote Similarity	NPD1653	Approved
0.687	Remote Similarity	NPD4624	Approved
0.6861	Remote Similarity	NPD4108	Discontinued
0.6857	Remote Similarity	NPD6331	Phase 2
0.6855	Remote Similarity	NPD6387	Discontinued
0.685	Remote Similarity	NPD17	Approved
0.685	Remote Similarity	NPD1778	Approved
0.685	Remote Similarity	NPD2667	Approved
0.685	Remote Similarity	NPD2668	Approved
0.6842	Remote Similarity	NPD7095	Approved
0.6835	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD7153	Discontinued
0.6835	Remote Similarity	NPD1044	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD2808	Discontinued
0.6825	Remote Similarity	NPD1548	Phase 1
0.6825	Remote Similarity	NPD1894	Discontinued
0.6818	Remote Similarity	NPD2861	Phase 2
0.6815	Remote Similarity	NPD4060	Phase 1
0.6814	Remote Similarity	NPD2934	Approved
0.6814	Remote Similarity	NPD2933	Approved
0.6814	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD3539	Phase 1
0.68	Remote Similarity	NPD3596	Phase 2
0.6797	Remote Similarity	NPD3847	Discontinued
0.6794	Remote Similarity	NPD987	Approved
0.6786	Remote Similarity	NPD3060	Approved
0.6786	Remote Similarity	NPD4162	Approved
0.6779	Remote Similarity	NPD4966	Approved
0.6779	Remote Similarity	NPD4967	Phase 2
0.6779	Remote Similarity	NPD4965	Approved
0.6765	Remote Similarity	NPD447	Suspended
0.6763	Remote Similarity	NPD3540	Phase 1
0.6763	Remote Similarity	NPD7266	Discontinued
0.6759	Remote Similarity	NPD111	Approved
0.6759	Remote Similarity	NPD4210	Discontinued
0.6754	Remote Similarity	NPD2859	Approved
0.6754	Remote Similarity	NPD2860	Approved
0.6754	Remote Similarity	NPD844	Approved
0.6744	Remote Similarity	NPD1610	Phase 2
0.6744	Remote Similarity	NPD1611	Approved
0.6742	Remote Similarity	NPD6584	Phase 3
0.6742	Remote Similarity	NPD558	Phase 2
0.6738	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD5604	Discontinued
0.6724	Remote Similarity	NPD3020	Approved
0.6719	Remote Similarity	NPD2107	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD1876	Approved
0.6711	Remote Similarity	NPD7199	Phase 2
0.6696	Remote Similarity	NPD288	Approved
0.6693	Remote Similarity	NPD6581	Approved
0.6693	Remote Similarity	NPD6580	Approved
0.6692	Remote Similarity	NPD2230	Approved
0.6692	Remote Similarity	NPD2233	Approved
0.6692	Remote Similarity	NPD1608	Approved
0.6692	Remote Similarity	NPD1712	Approved
0.6692	Remote Similarity	NPD2232	Approved
0.6692	Remote Similarity	NPD2235	Phase 2
0.6692	Remote Similarity	NPD2231	Phase 2
0.6691	Remote Similarity	NPD4140	Approved
0.669	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.669	Remote Similarity	NPD5241	Discontinued
0.6689	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD6234	Discontinued
0.6667	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1771	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1242	Phase 1
0.6667	Remote Similarity	NPD7119	Phase 2
0.6667	Remote Similarity	NPD1820	Approved
0.6667	Remote Similarity	NPD9295	Approved
0.6667	Remote Similarity	NPD3146	Approved
0.6667	Remote Similarity	NPD1817	Approved
0.6667	Remote Similarity	NPD1336	Approved
0.6667	Remote Similarity	NPD1818	Approved
0.6667	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1819	Approved
0.6667	Remote Similarity	NPD969	Suspended
0.6643	Remote Similarity	NPD7124	Phase 2
0.6643	Remote Similarity	NPD5058	Phase 3
0.6642	Remote Similarity	NPD5735	Approved
0.6642	Remote Similarity	NPD6355	Discontinued
0.6641	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6641	Remote Similarity	NPD1420	Approved
0.6641	Remote Similarity	NPD6830	Clinical (unspecified phase)
0.6641	Remote Similarity	NPD1421	Approved
0.6641	Remote Similarity	NPD4359	Approved
0.664	Remote Similarity	NPD593	Approved
0.664	Remote Similarity	NPD595	Approved
0.6623	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD3531	Approved
0.6618	Remote Similarity	NPD3530	Approved
0.6618	Remote Similarity	NPD3532	Approved
0.6618	Remote Similarity	NPD8032	Phase 2
0.6615	Remote Similarity	NPD422	Phase 1
0.6615	Remote Similarity	NPD1535	Discovery
0.6597	Remote Similarity	NPD5297	Approved
0.6594	Remote Similarity	NPD6653	Approved
0.6594	Remote Similarity	NPD2157	Approved
0.6591	Remote Similarity	NPD196	Phase 1
0.6591	Remote Similarity	NPD8651	Approved

Structure

External Identifiers

PubChem CID	5144
ChEMBL	CHEMBL242273
ZINC

Physicochemical Properties

Molecular Weight:	162.07
ALogP:	0.726
MLogP:	2.34
XLogP:	2.93
# Rotatable Bonds:	2
Polar Surface Area:	18.46
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	12

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Source Organisms
Biological Activities
Similar NPs/Drugs