NPASS Natural Product

Natural Product: NPC242419

Natural Product ID:	NPC242419
Common Name:	Disogenin
IUPAC Name:
Synonyms:	Diosgenin; Disogenin
Molecular Formula:	C27H42O3
Standard InCHIKey:	WQLVFSAGQJTQCK-VKROHFNGSA-N
Standard InCHI:	InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Canonical SMILES:	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Reference
NPO5518	Thuja dolabrata	Species	Cupressaceae	Eukaryota			UNPD*
NPO13869	Ranunculus bulbosus	Species	Ranunculaceae	Eukaryota			UNPD*
NPO17509	Gentiana bellidifolia	Species	Gentianaceae	Eukaryota			UNPD*
NPO27952	Rhizoma dioscoreae	NA	NA	NA			TCMSP*
NPO14100	Persea kusanoi	Species	Lauraceae	Eukaryota			UNPD*
NPO16489	Rhamnus pallasii	Species	Rhamnaceae	Eukaryota			UNPD*
NPO1244	Trimusculus conica	Species	Trimusculidae	Eukaryota			UNPD*
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota			UNPD*
NPO24887	Dioscoreae septemlo bae rhizoma	NA	NA	NA			TCMSP*
NPO18682	Piper puberulum	Species	Piperaceae	Eukaryota			UNPD*
NPO14832	Calocedrus macrolepis	Species	Cupressaceae	Eukaryota			UNPD*
NPO19314	Albizia schimperana	Species	Fabaceae	Eukaryota			UNPD*
NPO29596	Asparagi radix	NA	NA	NA			TCMSP*
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota			UNPD*
NPO22826	Buxus rolfei	Species	Buxaceae	Eukaryota			UNPD*
NPO7640	Klaseopsis chinensis	Species	Asteraceae	Eukaryota			UNPD*
NPO29558	Anemarrhenae rhizoma	NA	NA	NA			TCMSP*
NPO4050	Boronia lanceolata	Species	Rutaceae	Eukaryota			UNPD*
NPO8770	Euphorbia wallichii	Species	Euphorbiaceae	Eukaryota			UNPD*
NPO19581	Marchantia polymorpha	Species	Marchantiaceae	Eukaryota			UNPD*
NPO26741	Anemarrhena asphodeloides	Species	Asparagaceae	Eukaryota			TM-MC*
NPO17699	Solanum glaucophyllum	Species	Solanaceae	Eukaryota			UNPD*
NPO14128	Scadoxus multiflorus	Species	Amaryllidaceae	Eukaryota			UNPD*
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota			UNPD*
NPO10150	Anemone raddeana	Species	Ranunculaceae	Eukaryota			TM-MC*
NPO25152	Telekia speciosa	Species	Asteraceae	Eukaryota			UNPD*
NPO16274	Calonectria lauri	Species	Nectriaceae	Eukaryota			UNPD*
NPO4350	Chlorella pyrenoidosa	Species	Chlorellaceae	Eukaryota			UNPD*
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota			UNPD*
NPO18361	Mollugo cerviana	Species	Molluginaceae	Eukaryota			UNPD*
NPO17235	Argyrotaenia velutinana	Species	Tortricidae	Eukaryota			UNPD*
NPO19722	Tephrosia odorata	Species	Geometridae	Eukaryota			UNPD*
NPO14266	Borassus flabellifer	Species	Arecaceae	Eukaryota			UNPD*
NPO24833	Dioscorea polystachya	Species	Dioscoreaceae	Eukaryota			TM-MC*
NPO18540	Berkheya radula	Species	Asteraceae	Eukaryota			UNPD*
NPO17089	Theonella mirabilis	Species	Theonellidae	Eukaryota			UNPD*
NPO7377	Hemiphragma heterophyllum	Species	Plantaginaceae	Eukaryota			UNPD*
NPO18608	Fagopyrum cymosum	Species	Polygonaceae	Eukaryota			UNPD*
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota			TM-MC*
NPO5568	Neobulgaria pura	Species	Leotiaceae	Eukaryota			UNPD*
NPO7802	Dacrycarpus vieillardii	Species	Podocarpaceae	Eukaryota			UNPD*
NPO18272	Mikania oblongifolia	Species	Asteraceae	Eukaryota			UNPD*
NPO17628	Rabdosia excisa	Species	Lamiaceae	Eukaryota			UNPD*
NPO14409	Dioscorea nipponica	Species	Dioscoreaceae	Eukaryota			TM-MC*
NPO18064	Lycopodium paniculatum	Species	Lycopodiaceae	Eukaryota			UNPD*
NPO5809	Xanthoparmelia tinctina	Species	Parmeliaceae	Eukaryota			UNPD*
NPO17395	Asperula odorata	Species	Rubiaceae	Eukaryota			UNPD*
NPO6107	Acacia lemmoni	Species	Fabaceae	Eukaryota			UNPD*
NPO7863	Dioscorea opposita	Species	Dioscoreaceae	Eukaryota			TM-MC*
NPO15886	Lepidium campestre	Species	Brassicaceae	Eukaryota			UNPD*
NPO17300	Noccaea caerulescens	Species	Brassicaceae	Eukaryota			UNPD*
NPO6722	Anaphalis margaritacea	Species	Asteraceae	Eukaryota			UNPD*
NPO3456	Eucalyptus campanulata	Species	Myrtaceae	Eukaryota			UNPD*
NPO13433	Adenium obesum	Species	Apocynaceae	Eukaryota			UNPD*
NPO27244	Dysosma pleiantha	Species	Berberidaceae	Eukaryota			UNPD*
NPO5739	Rubus foliolosus	Species	Rosaceae	Eukaryota			UNPD*
NPO17793	Parkia javanica	Species	Fabaceae	Eukaryota			UNPD*
NPO5761	Artemisia abrotanum	Species	Asteraceae	Eukaryota			UNPD*
NPO22309	Gastrodia elata	Species	Orchidaceae	Eukaryota			TM-MC*
NPO3528	Cinnamomum pedunculatum	Species	Lauraceae	Eukaryota			UNPD*
NPO19249	Garcinia latissima	Species	Clusiaceae	Eukaryota			UNPD*
NPO19842	Sideritis condensata	Species	Lamiaceae	Eukaryota			UNPD*
NPO18940	Selinum papyraceum	Species	Apiaceae	Eukaryota			UNPD*
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota			TM-MC*
NPO19447	Daphniphyllum subverticillatum	Species	Daphniphyllaceae	Eukaryota			UNPD*
NPO10175	Anaptychia obscura	Species	Physciaceae	Eukaryota			UNPD*
NPO10450	Clerodendrum infortunatum	Species	Lamiaceae	Eukaryota			UNPD*
NPO19525	Tephrosia bracteolata	Species	Geometridae	Eukaryota			UNPD*
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota			TM-MC*
NPO16597	Clerodendrum formicarum	Species	Lamiaceae	Eukaryota			UNPD*
NPO3913	Alcea nudiflora	Species	Malvaceae	Eukaryota			UNPD*
NPO11662	Solanum virginianum	Species	Solanaceae	Eukaryota			UNPD*
NPO586	Lomandra hastilis	Species	Asparagaceae	Eukaryota			UNPD*
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota			TM-MC*
NPO16714	Campanula pendula	Species	Campanulaceae	Eukaryota			UNPD*
NPO24570	Cladonia japonica	Species	Cladoniaceae	Eukaryota			UNPD*
NPO15684	Bipolaris maydis	Species	Pleosporaceae	Eukaryota			UNPD*
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota			UNPD*
NPO7161	Capparis angulata	Species	Capparaceae	Eukaryota			UNPD*
NPO17650	Dioscorea septemloba	Species	Dioscoreaceae	Eukaryota			TCMID*
NPO4773	Pteromys volans	Species	Sciuridae	Eukaryota			UNPD*
NPO4411	Plantago ovata	Species	Plantaginaceae	Eukaryota			UNPD*
NPO16148	Neoboutonia glabrescens	Species	Euphorbiaceae	Eukaryota			UNPD*
NPO17648	Subergorgia hicksoni	Species	Subergorgiidae	Eukaryota			UNPD*
NPO6951	Dictyota spinulosa	Species	Dictyotaceae	Eukaryota			UNPD*
NPO4847	Lasianthus wallichii	Species	Rubiaceae	Eukaryota			UNPD*
NPO8075	Cacospongia scalaris	Species	Thorectidae	Eukaryota			UNPD*
NPO14805	Tulbaghia violacea	Species	Amaryllidaceae	Eukaryota			UNPD*
NPO127	Phragmites australis	Species	Poaceae	Eukaryota			UNPD*
NPO15183	Salvia horminum	Species	Lamiaceae	Eukaryota			UNPD*
NPO241	Teucrium cossonii	Species	Lamiaceae	Eukaryota			UNPD*
NPO11331	Phellinus tremulae	Species	Hymenochaetaceae	Eukaryota			UNPD*
NPO17164	Rattus norvegicus	Species	Muridae	Eukaryota			UNPD*
NPO18778	Paullinia pinnata	Species	Sapindaceae	Eukaryota			UNPD*
NPO24419	Anvillea garcinii	Species	Asteraceae	Eukaryota			UNPD*
NPO770	Piper demeraranum	Species	Piperaceae	Eukaryota			UNPD*
NPO1659	Primula denticulata	Species	Primulaceae	Eukaryota			UNPD*
NPO4125	Corydalis crystallina	Species	Papaveraceae	Eukaryota			UNPD*
NPO12900	Sarcococca hookeriana	Species	Buxaceae	Eukaryota			UNPD*
NPO798	Chloranthus holostegius	Species	Chloranthaceae	Eukaryota			UNPD*
NPO16571	Canarium muelleri	Species	Burseraceae	Eukaryota			UNPD*
NPO26844	Shorea javanica	Species	Dipterocarpaceae	Eukaryota			UNPD*
NPO2263	Croton megistocarpus	Species	Euphorbiaceae	Eukaryota			UNPD*
NPO6345	Podocarpus sellowii	Species	Podocarpaceae	Eukaryota			UNPD*
NPO7093	Oncorhynchus keta	Species	Salmonidae	Eukaryota			UNPD*
NPO15686	Calyx cucumis	Species	Phloeodictyidae	Eukaryota			TCMSP*
NPO7639	Senecio isatideus	Species	Asteraceae	Eukaryota			UNPD*
NPO17406	Calophyllum lanigerum	Species	Calophyllaceae	Eukaryota			UNPD*
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota			UNPD*
NPO4204	Ochradenus baccatus	Species	Resedaceae	Eukaryota			UNPD*
NPO914	Smilacis glabrae rhixoma	NA	NA	NA			TCMSP*
NPO19377	Podocarpus blumei	Species	Podocarpaceae	Eukaryota			UNPD*
NPO958	Tambja ceutae	Species	Polyceridae	Eukaryota			UNPD*
NPO6421	Neolitsea sericea	Species	Lauraceae	Eukaryota			UNPD*
NPO27561	Scirpus fluviatilis	Species	Cyperaceae	Eukaryota			UNPD*
NPO22770	Rhizoma anemones raddeanae	NA	NA	NA			TCMSP*
NPO27385	Calamus insignis	Species	Sparidae	Eukaryota			UNPD*
NPO11469	Aspergillus parvathecius	Species	Aspergillaceae	Eukaryota			UNPD*
NPO12113	Aconitum forrestii	Species	Ranunculaceae	Eukaryota			UNPD*
NPO16651	Gardenia gummifera	Species	Rubiaceae	Eukaryota			UNPD*
NPO18442	Capsicum baccatum	Species	Solanaceae	Eukaryota			UNPD*
NPO14737	Trigonellae semen	NA	NA	NA			TCMSP*
NPO18860	Pelea madagascarica	Species	Bovidae	Eukaryota			UNPD*
NPO29678	Polygonati rhizoma	NA	NA	NA			TCMSP*
NPO11503	Lonicera morrowi	Species	Caprifoliaceae	Eukaryota			UNPD*
NPO18981	Verbascum lasianthum	Species	Scrophulariaceae	Eukaryota			UNPD*
NPO1814	Euphorbia cattimandoo	Species	Euphorbiaceae	Eukaryota			UNPD*
NPO16078	Crotalaria prostrata	Species	Fabaceae	Eukaryota			UNPD*
NPO9328	Dioscoreaebulbiferae	NA	NA	NA			TCMSP*
NPO1768	Sansevieria ehrenbergii	Species	Asparagaceae	Eukaryota		Africa	PMID[15921418]
NPO6523	Streptococcus pneumoniae	Species	Streptococcaceae	Bacteria			UNPD*
NPO2339	Turnera ulmifolia	Species	Passifloraceae	Eukaryota			UNPD*
NPO22704	Solanum melongena l	Species	Solanaceae	Eukaryota			TCMSP*
NPO33234	chamaellirium luteum	Species	NA	NA	roots	Sourced from Botanical Liaisons Ltd. (USA) and Blessed Herbs Ltd. (USA)	PMID[22880631]
NPO15880	Microlepia marginata	Species	Dennstaedtiaceae	Eukaryota			UNPD*
NPO16609	Ganoderma sinense	Species	Ganodermataceae	Eukaryota			UNPD*
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota			TCMSP*
NPO9099	Carissa spinarum	Species	Apocynaceae	Eukaryota			UNPD*
NPO28977	Tetradesmus obliquus	Species	Scenedesmaceae	Eukaryota			UNPD*
NPO2708	Agaricus nebularis	Species	Agaricaceae	Eukaryota			UNPD*
NPO5450	Dioscoreae hypoglaucae rhizoma	NA	NA	NA			TCMSP*
NPO32523	solanum violaceum	Species	Solanaceae	Eukaryota			PMID[23511021]
NPO1977	Arum montanum	Species	Araceae	Eukaryota			UNPD*
NPO17450	Calanthe sylvatica	Species	Orchidaceae	Eukaryota			UNPD*
NPO27992	Solanum nigrum linn	Species	Solanaceae	Eukaryota			TCMSP*
NPO518	Mercurialis leiocarpa	Species	Euphorbiaceae	Eukaryota			UNPD*
NPO20860	Lygodium pinnatifidum	Species	Lygodiaceae	Eukaryota			UNPD*
NPO4174	Dioscorea deltoidea	Species	Dioscoreaceae	Eukaryota			UNPD*
NPO29547	Broussonetiae fructus	NA	NA	NA			TCMSP*
NPO3023	Achillea pratensis	Species	Asteraceae	Eukaryota			UNPD*
NPO19098	Hypotrachyna quaesita	Species	Parmeliaceae	Eukaryota			UNPD*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota			UNPD*

Biological Activity

Activity Type	# Activity
EC50	1
ED50	1
GI50	6
IC50	15
MIC	1
Others	24

Activity Type	# Activity
Cell Line	20
Individual Protein	6
Organism	20
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	28.1	%	12643921
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	8.6	%	12643921
NPT168	Cell Line	P388	Mus musculus	ED50	>	10	ug/ml	15921418
NPT1081	Cell Line	BXPC-3	Homo sapiens	GI50	=	1	ug/ml	15921418
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	0.42	ug/ml	15921418
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	1.6	ug/ml	15921418
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	1.6	ug/ml	15921418
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	=	1.1	ug/ml	15921418
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	8.5	ug/ml	15921418
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	32	ug/ml	15921418
NPT1970	Cell Line	THP-1	Homo sapiens	IC50	=	6960	nM	20561785
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC50	=	3800	nM	21391660
NPT901	Individual Protein	UDP-glucuronosyltransferase 1-1	Homo sapiens	Activity	=	0	pm/min/mg	10836148
NPT694	Individual Protein	UDP-glucuronosyltransferase 1-3	Homo sapiens	Activity	=	0	pm/min/mg	10836148
NPT902	Individual Protein	UDP-glucuronosyltransferase 1A4	Homo sapiens	Activity	=	173	pm/min/mg	10836148
NPT695	Individual Protein	UDP-glucuronosyltransferase 1-8	Homo sapiens	Activity	=	0	pm/min/mg	10836148
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	32.83	ug	22704886
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	38.33	ug	22704886
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	33.67	ug	22704886
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	38.67	ug	22704886
NPT32	Organism	Mus musculus	Mus musculus	Activity	>=	600	mg/dl	22704886
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	574.17	mg/dl	22704886
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	598	mg/dl	22704886
NPT1523	Cell Line	NFF	Homo sapiens	IC50	>	50	ug/ml	22880631
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	50	ug/ml	22880631
NPT139	Cell Line	HT-29	Homo sapiens	IC50	>	50	ug/ml	22880631
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	50	ug/ml	22880631
NPT1524	Cell Line	MM96L	Homo sapiens	IC50	>	50	ug/ml	22880631
NPT111	Cell Line	K562	Homo sapiens	IC50	>	50	ug/ml	22880631
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	32.2	%	23153797
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	50000	nM	23153797
NPT2	Others	Unspecified		IC50	>	50000	nM	23153797
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	>	50000	nM	23153797
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	>	20	ug/ml	23511021
NPT81	Cell Line	A549	Homo sapiens	IC50	>	20	ug/ml	23511021
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	20	ug/ml	23511021
NPT2	Others	Unspecified		IC50	>	20	ug/ml	23511021
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	20	ug/ml	23511021
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC90	>	128000	nM	24084159
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	85.35	%	23571415
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	85.54	%	23571415
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	49.14	%	27217000
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	7.45	10'12/L	27217000
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	788	10'9/L	27217000
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	7.99	10'9/L	27217000
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.137	ug/ml	27217000
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	39.4	%	27217000

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 NPC242419 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	121
0.1-0.2	949
0.2-0.3	3380
0.3-0.4	9906
0.4-0.5	7098
0.5-0.6	3883
0.6-0.7	3979
0.7-0.8	1318
0.8-0.85	182
0.85-0.9	68
0.9-0.95	3
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC235126
0.9556	High Similarity	NPC177818
0.9247	High Similarity	NPC474022
0.9247	High Similarity	NPC176406
0.9053	High Similarity	NPC475701
0.8958	High Similarity	NPC474464
0.8866	High Similarity	NPC474015
0.8866	High Similarity	NPC181845
0.883	High Similarity	NPC309493
0.8776	High Similarity	NPC305423
0.8776	High Similarity	NPC470432
0.8776	High Similarity	NPC226642
0.8776	High Similarity	NPC230507
0.8776	High Similarity	NPC161676
0.8776	High Similarity	NPC113044
0.8776	High Similarity	NPC14704
0.8776	High Similarity	NPC283829
0.8763	High Similarity	NPC471111
0.8723	High Similarity	NPC243728
0.8723	High Similarity	NPC473890
0.8687	High Similarity	NPC476539
0.8687	High Similarity	NPC98696
0.8687	High Similarity	NPC476538
0.8687	High Similarity	NPC476541
0.8687	High Similarity	NPC476540
0.8673	High Similarity	NPC26798
0.8632	High Similarity	NPC275865
0.8632	High Similarity	NPC158088
0.8621	High Similarity	NPC470614
0.8621	High Similarity	NPC1272
0.8617	High Similarity	NPC207617
0.8605	High Similarity	NPC26117
0.86	High Similarity	NPC224098
0.86	High Similarity	NPC46190
0.86	High Similarity	NPC73243
0.86	High Similarity	NPC95051
0.86	High Similarity	NPC249265
0.86	High Similarity	NPC477809
0.86	High Similarity	NPC475333
0.86	High Similarity	NPC475670
0.86	High Similarity	NPC309278
0.86	High Similarity	NPC40440
0.86	High Similarity	NPC470433
0.86	High Similarity	NPC70204
0.86	High Similarity	NPC232054
0.86	High Similarity	NPC475550
0.86	High Similarity	NPC306131
0.86	High Similarity	NPC102016
0.86	High Similarity	NPC128133
0.86	High Similarity	NPC194207
0.86	High Similarity	NPC150372
0.86	High Similarity	NPC6806
0.86	High Similarity	NPC171073
0.86	High Similarity	NPC300557
0.86	High Similarity	NPC218571
0.86	High Similarity	NPC248746
0.86	High Similarity	NPC477027
0.86	High Similarity	NPC84956
0.86	High Similarity	NPC244086
0.86	High Similarity	NPC208383
0.86	High Similarity	NPC42482
0.86	High Similarity	NPC22779
0.86	High Similarity	NPC477026
0.8557	High Similarity	NPC22634
0.8542	High Similarity	NPC282669
0.8515	High Similarity	NPC23808
0.8515	High Similarity	NPC247037
0.8515	High Similarity	NPC477811
0.8515	High Similarity	NPC141433
0.8515	High Similarity	NPC222202
0.8515	High Similarity	NPC224314
0.8515	High Similarity	NPC269297
0.8515	High Similarity	NPC87998
0.8485	Intermediate Similarity	NPC474569
0.8485	Intermediate Similarity	NPC473476
0.8485	Intermediate Similarity	NPC242748
0.8485	Intermediate Similarity	NPC473923
0.8454	Intermediate Similarity	NPC470434
0.8454	Intermediate Similarity	NPC267510
0.8444	Intermediate Similarity	NPC24277
0.8438	Intermediate Similarity	NPC216260
0.8438	Intermediate Similarity	NPC5358
0.8431	Intermediate Similarity	NPC124677
0.8431	Intermediate Similarity	NPC13190
0.8431	Intermediate Similarity	NPC475247
0.8431	Intermediate Similarity	NPC294129
0.8431	Intermediate Similarity	NPC477028
0.8431	Intermediate Similarity	NPC476547
0.8431	Intermediate Similarity	NPC477032
0.8431	Intermediate Similarity	NPC197231
0.8431	Intermediate Similarity	NPC13193
0.8427	Intermediate Similarity	NPC124172
0.8427	Intermediate Similarity	NPC209802
0.8421	Intermediate Similarity	NPC253115
0.8421	Intermediate Similarity	NPC304899
0.84	Intermediate Similarity	NPC94272
0.8384	Intermediate Similarity	NPC475365
0.8372	Intermediate Similarity	NPC87604
0.8372	Intermediate Similarity	NPC477522
0.8367	Intermediate Similarity	NPC154452
0.8367	Intermediate Similarity	NPC272015
0.8351	Intermediate Similarity	NPC469942
0.8351	Intermediate Similarity	NPC324598
0.835	Intermediate Similarity	NPC42171
0.835	Intermediate Similarity	NPC263359
0.835	Intermediate Similarity	NPC210569
0.835	Intermediate Similarity	NPC244431
0.835	Intermediate Similarity	NPC19888
0.835	Intermediate Similarity	NPC112274
0.835	Intermediate Similarity	NPC32361
0.835	Intermediate Similarity	NPC254255
0.835	Intermediate Similarity	NPC31896
0.8333	Intermediate Similarity	NPC163314
0.8333	Intermediate Similarity	NPC474189
0.8333	Intermediate Similarity	NPC187159
0.8333	Intermediate Similarity	NPC474349
0.8317	Intermediate Similarity	NPC295980
0.8316	Intermediate Similarity	NPC100892
0.8316	Intermediate Similarity	NPC477970
0.8316	Intermediate Similarity	NPC476894
0.8298	Intermediate Similarity	NPC98193
0.8283	Intermediate Similarity	NPC213190
0.8269	Intermediate Similarity	NPC79900
0.8269	Intermediate Similarity	NPC144068
0.8269	Intermediate Similarity	NPC51154
0.8265	Intermediate Similarity	NPC21064
0.8265	Intermediate Similarity	NPC121072
0.8261	Intermediate Similarity	NPC470542
0.8247	Intermediate Similarity	NPC280825
0.8247	Intermediate Similarity	NPC234287
0.8235	Intermediate Similarity	NPC476835
0.8222	Intermediate Similarity	NPC319238
0.8218	Intermediate Similarity	NPC473469
0.8211	Intermediate Similarity	NPC189513
0.8202	Intermediate Similarity	NPC5985
0.82	Intermediate Similarity	NPC75608
0.82	Intermediate Similarity	NPC470885
0.82	Intermediate Similarity	NPC187400
0.82	Intermediate Similarity	NPC93352
0.82	Intermediate Similarity	NPC221562
0.819	Intermediate Similarity	NPC477808
0.819	Intermediate Similarity	NPC11548
0.819	Intermediate Similarity	NPC32707
0.819	Intermediate Similarity	NPC477810
0.819	Intermediate Similarity	NPC167183
0.8182	Intermediate Similarity	NPC136816
0.8182	Intermediate Similarity	NPC7479
0.8182	Intermediate Similarity	NPC248944
0.8182	Intermediate Similarity	NPC257296
0.8173	Intermediate Similarity	NPC308140
0.8172	Intermediate Similarity	NPC105495
0.8163	Intermediate Similarity	NPC473200
0.8163	Intermediate Similarity	NPC208358
0.8163	Intermediate Similarity	NPC473790
0.8163	Intermediate Similarity	NPC471242
0.8163	Intermediate Similarity	NPC7341
0.8152	Intermediate Similarity	NPC271967
0.8144	Intermediate Similarity	NPC476893
0.8144	Intermediate Similarity	NPC76486
0.8144	Intermediate Similarity	NPC475033
0.8144	Intermediate Similarity	NPC475032
0.814	Intermediate Similarity	NPC96319
0.814	Intermediate Similarity	NPC321381
0.814	Intermediate Similarity	NPC321016
0.814	Intermediate Similarity	NPC107059
0.8137	Intermediate Similarity	NPC7213
0.8132	Intermediate Similarity	NPC16350
0.8132	Intermediate Similarity	NPC308041
0.8125	Intermediate Similarity	NPC477969
0.8125	Intermediate Similarity	NPC135224
0.8119	Intermediate Similarity	NPC470309
0.8119	Intermediate Similarity	NPC309448
0.8113	Intermediate Similarity	NPC477030
0.8113	Intermediate Similarity	NPC477029
0.8113	Intermediate Similarity	NPC477031
0.8113	Intermediate Similarity	NPC63609
0.8111	Intermediate Similarity	NPC477818
0.8111	Intermediate Similarity	NPC110778
0.8105	Intermediate Similarity	NPC470923
0.81	Intermediate Similarity	NPC471886
0.81	Intermediate Similarity	NPC473198
0.81	Intermediate Similarity	NPC471887
0.81	Intermediate Similarity	NPC471450
0.81	Intermediate Similarity	NPC471885
0.81	Intermediate Similarity	NPC471888
0.8095	Intermediate Similarity	NPC178981
0.8095	Intermediate Similarity	NPC476693
0.8095	Intermediate Similarity	NPC476546
0.809	Intermediate Similarity	NPC470383
0.809	Intermediate Similarity	NPC209620
0.809	Intermediate Similarity	NPC23852
0.8085	Intermediate Similarity	NPC159876
0.8081	Intermediate Similarity	NPC285231
0.8081	Intermediate Similarity	NPC88000
0.8081	Intermediate Similarity	NPC129372
0.8081	Intermediate Similarity	NPC155974
0.8081	Intermediate Similarity	NPC309425
0.8081	Intermediate Similarity	NPC21568
0.8081	Intermediate Similarity	NPC4831
0.8081	Intermediate Similarity	NPC471112

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC242419 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	139
0.1-0.2	1293
0.2-0.3	4200
0.3-0.4	2472
0.4-0.5	592
0.5-0.6	205
0.6-0.7	190
0.7-0.8	66
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8182	Intermediate Similarity	NPD6928	Phase 2
0.814	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD6942	Approved
0.8023	Intermediate Similarity	NPD7339	Approved
0.7864	Intermediate Similarity	NPD6412	Phase 2
0.7766	Intermediate Similarity	NPD4751	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD7525	Registered
0.75	Intermediate Similarity	NPD4784	Approved
0.75	Intermediate Similarity	NPD4785	Approved
0.7477	Intermediate Similarity	NPD7328	Approved
0.7477	Intermediate Similarity	NPD7327	Approved
0.7471	Intermediate Similarity	NPD4243	Approved
0.7447	Intermediate Similarity	NPD4786	Approved
0.7447	Intermediate Similarity	NPD7338	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD8033	Approved
0.7411	Intermediate Similarity	NPD7516	Approved
0.7374	Intermediate Similarity	NPD6399	Phase 3
0.7345	Intermediate Similarity	NPD8377	Approved
0.7345	Intermediate Similarity	NPD6054	Approved
0.7345	Intermediate Similarity	NPD8294	Approved
0.7345	Intermediate Similarity	NPD6059	Approved
0.734	Intermediate Similarity	NPD6695	Phase 3
0.7303	Intermediate Similarity	NPD6926	Approved
0.7303	Intermediate Similarity	NPD6924	Approved
0.7283	Intermediate Similarity	NPD7645	Phase 2
0.7283	Intermediate Similarity	NPD6929	Approved
0.7281	Intermediate Similarity	NPD8378	Approved
0.7281	Intermediate Similarity	NPD8380	Approved
0.7281	Intermediate Similarity	NPD8296	Approved
0.7281	Intermediate Similarity	NPD8379	Approved
0.7281	Intermediate Similarity	NPD8335	Approved
0.7234	Intermediate Similarity	NPD3667	Approved
0.7217	Intermediate Similarity	NPD6370	Approved
0.7204	Intermediate Similarity	NPD6931	Approved
0.7204	Intermediate Similarity	NPD4748	Discontinued
0.7204	Intermediate Similarity	NPD6930	Phase 2
0.72	Intermediate Similarity	NPD8171	Discontinued
0.7184	Intermediate Similarity	NPD7638	Approved
0.7143	Intermediate Similarity	NPD6933	Approved
0.713	Intermediate Similarity	NPD7503	Approved
0.713	Intermediate Similarity	NPD6016	Approved
0.713	Intermediate Similarity	NPD6015	Approved
0.7115	Intermediate Similarity	NPD7640	Approved
0.7115	Intermediate Similarity	NPD7639	Approved
0.7107	Intermediate Similarity	NPD8449	Approved
0.7103	Intermediate Similarity	NPD6008	Approved
0.7094	Intermediate Similarity	NPD7492	Approved
0.7083	Intermediate Similarity	NPD3665	Phase 1
0.7083	Intermediate Similarity	NPD3666	Approved
0.7083	Intermediate Similarity	NPD3133	Approved
0.7079	Intermediate Similarity	NPD7151	Approved
0.7079	Intermediate Similarity	NPD7152	Approved
0.7079	Intermediate Similarity	NPD7150	Approved
0.7069	Intermediate Similarity	NPD5988	Approved
0.7065	Intermediate Similarity	NPD6932	Approved
0.7065	Intermediate Similarity	NPD5776	Phase 2
0.7065	Intermediate Similarity	NPD6925	Approved
0.7059	Intermediate Similarity	NPD7736	Approved
0.7049	Intermediate Similarity	NPD8450	Suspended
0.7045	Intermediate Similarity	NPD6923	Approved
0.7045	Intermediate Similarity	NPD6922	Approved
0.7041	Intermediate Similarity	NPD7524	Approved
0.7041	Intermediate Similarity	NPD7750	Discontinued
0.7034	Intermediate Similarity	NPD6616	Approved
0.7034	Intermediate Similarity	NPD7507	Approved
0.7033	Intermediate Similarity	NPD4190	Phase 3
0.7033	Intermediate Similarity	NPD5275	Approved
0.703	Intermediate Similarity	NPD4202	Approved
0.7027	Intermediate Similarity	NPD6882	Approved
0.7009	Intermediate Similarity	NPD6067	Discontinued
0.6989	Remote Similarity	NPD7145	Approved
0.6975	Remote Similarity	NPD7078	Approved
0.6975	Remote Similarity	NPD8293	Discontinued
0.6972	Remote Similarity	NPD7320	Approved
0.697	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6903	Approved
0.6966	Remote Similarity	NPD7143	Approved
0.6966	Remote Similarity	NPD7144	Approved
0.6944	Remote Similarity	NPD7128	Approved
0.6944	Remote Similarity	NPD6675	Approved
0.6944	Remote Similarity	NPD6402	Approved
0.6944	Remote Similarity	NPD5739	Approved
0.6939	Remote Similarity	NPD7521	Approved
0.6939	Remote Similarity	NPD7334	Approved
0.6939	Remote Similarity	NPD6684	Approved
0.6939	Remote Similarity	NPD6409	Approved
0.6939	Remote Similarity	NPD7146	Approved
0.6939	Remote Similarity	NPD5330	Approved
0.693	Remote Similarity	NPD6009	Approved
0.6923	Remote Similarity	NPD6083	Phase 2
0.6923	Remote Similarity	NPD6084	Phase 2
0.6917	Remote Similarity	NPD6033	Approved
0.6915	Remote Similarity	NPD6683	Phase 2
0.6915	Remote Similarity	NPD4195	Approved
0.69	Remote Similarity	NPD6051	Approved
0.69	Remote Similarity	NPD5328	Approved
0.6893	Remote Similarity	NPD7991	Discontinued
0.686	Remote Similarity	NPD7319	Approved
0.6842	Remote Similarity	NPD7509	Discontinued
0.6842	Remote Similarity	NPD7514	Phase 3
0.6837	Remote Similarity	NPD6893	Approved
0.6818	Remote Similarity	NPD6881	Approved
0.6818	Remote Similarity	NPD6899	Approved
0.6771	Remote Similarity	NPD6902	Approved
0.6768	Remote Similarity	NPD3618	Phase 1
0.6765	Remote Similarity	NPD7087	Discontinued
0.6765	Remote Similarity	NPD6079	Approved
0.6762	Remote Similarity	NPD4755	Approved
0.6757	Remote Similarity	NPD6372	Approved
0.6757	Remote Similarity	NPD6373	Approved
0.6733	Remote Similarity	NPD4753	Phase 2
0.6727	Remote Similarity	NPD5697	Approved
0.6727	Remote Similarity	NPD5701	Approved
0.6701	Remote Similarity	NPD4221	Approved
0.6701	Remote Similarity	NPD4223	Phase 3
0.6696	Remote Similarity	NPD6883	Approved
0.6696	Remote Similarity	NPD7290	Approved
0.6696	Remote Similarity	NPD7102	Approved
0.6667	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6686	Approved
0.6667	Remote Similarity	NPD5329	Approved
0.6667	Remote Similarity	NPD7332	Phase 2
0.6667	Remote Similarity	NPD8133	Approved
0.6667	Remote Similarity	NPD6011	Approved
0.6667	Remote Similarity	NPD4632	Approved
0.6637	Remote Similarity	NPD6650	Approved
0.6637	Remote Similarity	NPD8130	Phase 1
0.6637	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6637	Remote Similarity	NPD6617	Approved
0.6637	Remote Similarity	NPD6869	Approved
0.6637	Remote Similarity	NPD6649	Approved
0.6637	Remote Similarity	NPD6847	Approved
0.6636	Remote Similarity	NPD4696	Approved
0.6636	Remote Similarity	NPD5285	Approved
0.6636	Remote Similarity	NPD5286	Approved
0.6636	Remote Similarity	NPD4700	Approved
0.6607	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD6012	Approved
0.6607	Remote Similarity	NPD6014	Approved
0.6607	Remote Similarity	NPD6013	Approved
0.6602	Remote Similarity	NPD8035	Phase 2
0.6602	Remote Similarity	NPD8034	Phase 2
0.6602	Remote Similarity	NPD7637	Suspended
0.66	Remote Similarity	NPD6098	Approved
0.6598	Remote Similarity	NPD6898	Phase 1
0.6579	Remote Similarity	NPD6053	Discontinued
0.6579	Remote Similarity	NPD8297	Approved
0.6574	Remote Similarity	NPD5223	Approved
0.6571	Remote Similarity	NPD5695	Phase 3
0.6571	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD3668	Phase 3
0.6566	Remote Similarity	NPD4197	Approved
0.6545	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD5696	Approved
0.6532	Remote Similarity	NPD5956	Approved
0.6514	Remote Similarity	NPD7632	Discontinued
0.6514	Remote Similarity	NPD5224	Approved
0.6514	Remote Similarity	NPD5211	Phase 2
0.6514	Remote Similarity	NPD5225	Approved
0.6514	Remote Similarity	NPD5226	Approved
0.6514	Remote Similarity	NPD4633	Approved
0.6476	Remote Similarity	NPD7748	Approved
0.6471	Remote Similarity	NPD6672	Approved
0.6471	Remote Similarity	NPD6319	Approved
0.6471	Remote Similarity	NPD5737	Approved
0.6465	Remote Similarity	NPD4788	Approved
0.6458	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD5174	Approved
0.6455	Remote Similarity	NPD5175	Approved
0.6455	Remote Similarity	NPD4754	Approved
0.6449	Remote Similarity	NPD7902	Approved
0.6446	Remote Similarity	NPD7604	Phase 2
0.6442	Remote Similarity	NPD7515	Phase 2
0.6436	Remote Similarity	NPD5205	Approved
0.6436	Remote Similarity	NPD4689	Approved
0.6436	Remote Similarity	NPD5279	Phase 3
0.6436	Remote Similarity	NPD4138	Approved
0.6436	Remote Similarity	NPD4693	Phase 3
0.6436	Remote Similarity	NPD4688	Approved
0.6436	Remote Similarity	NPD4690	Approved
0.6417	Remote Similarity	NPD5983	Phase 2
0.6415	Remote Similarity	NPD5210	Approved
0.6415	Remote Similarity	NPD4629	Approved
0.6408	Remote Similarity	NPD6673	Approved
0.6408	Remote Similarity	NPD6080	Approved
0.6408	Remote Similarity	NPD6904	Approved
0.6404	Remote Similarity	NPD4634	Approved
0.6396	Remote Similarity	NPD5141	Approved
0.6373	Remote Similarity	NPD4250	Approved
0.6373	Remote Similarity	NPD4251	Approved
0.6356	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD5221	Approved
0.6355	Remote Similarity	NPD5222	Approved
0.6355	Remote Similarity	NPD4697	Phase 3
0.6346	Remote Similarity	NPD5207	Approved
0.6341	Remote Similarity	NPD6336	Discontinued
0.6339	Remote Similarity	NPD4768	Approved
0.6339	Remote Similarity	NPD4767	Approved
0.6321	Remote Similarity	NPD6001	Approved

Structure

CID242419 OpenBabel06191716042D 30 35 0 0 1 0 0 0 0 0999 V2000 3.5827 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 -2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4137 -3.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -2.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1181 -1.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2783 -1.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 -1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1192 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -3.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2798 -4.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9581 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 -0.7834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.5668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1186 -2.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9584 -4.1720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4391 -1.7511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4397 -2.7204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5994 -1.2669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9209 -0.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9209 -1.2676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2795 -3.2046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7607 -1.7518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5692 -0.7834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8246 -4.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 0.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 1 1 6 0 0 0 17 24 1 0 0 0 0 17 27 1 1 0 0 0 18 25 1 0 0 0 0 19 28 1 6 0 0 0 20 6 1 1 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 6 0 0 0 22 26 1 6 0 0 0 23 14 1 6 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 6 0 0 0 25 3 1 6 0 0 0 26 4 1 6 0 0 0 27 12 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	99474
ChEMBL	CHEMBL412437
ZINC

Physicochemical Properties

Molecular Weight:	414.31
ALogP:	0.2771
MLogP:	4.1
XLogP:	6.041
# Rotatable Bonds:	5
Polar Surface Area:	38.69
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	30

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