NPASS Natural Product

Natural Product: NPC290791

Natural Product ID:	NPC290791
Common Name:	Epi-Friedelinol
IUPAC Name:	(3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
Synonyms:	3Alpha-Hydroxyfriedelane; Epi-Friedelinol
Molecular Formula:	C30H52O
Standard InCHIKey:	XCDQFROEGGNAER-VYFOYESCSA-N
Standard InCHI:	InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21+,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
Canonical SMILES:	O[C@@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO7414	Elephantopus scaber	Species	Asteraceae	Eukaryota	TCMID*
NPO29203	Gymnocarpium robertianum	Species	Cystopteridaceae	Eukaryota	UNPD*
NPO12330	Pseudophryne coriacea	Species	Myobatrachidae	Eukaryota	UNPD*
NPO4776	Cassia roxburghii	Species	Fabaceae	Eukaryota	UNPD*
NPO948	Argyreia populifolia	Species	Convolvulaceae	Eukaryota	TCMID*
NPO12350	Helichrysum vestitum	Species	Asteraceae	Eukaryota	UNPD*
NPO5344	Calodendrum capense	Species	Rutaceae	Eukaryota	UNPD*
NPO29381	Trichilia rubescens	Species	Meliaceae	Eukaryota	UNPD*
NPO3392	Agastache rugosus	Species	Lamiaceae	Eukaryota	TCMID*
NPO2374	Aphomia sociella	Species	Pyralidae	Eukaryota	UNPD*
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO13142	Cladonia polydactyla	Species	Cladoniaceae	Eukaryota	UNPD*
NPO16833	Nauclea pilosa	Species	Rubiaceae	Eukaryota	UNPD*
NPO27386	Omphalia	NA	NA	NA	TCMID*
NPO29004	Ruta pinnata	Species	Rutaceae	Eukaryota	UNPD*
NPO8543	Meconopsis horridula	Species	Papaveraceae	Eukaryota	UNPD*
NPO9332	Corydalis longipes	Species	Papaveraceae	Eukaryota	UNPD*
NPO28918	Ophiolepis superba	Species	Ophiolepididae	Eukaryota	UNPD*
NPO18950	Cephalotaxus fortunei	Species	Taxaceae	Eukaryota	TCMID*
NPO29292	Teucrium depressum	Species	Lamiaceae	Eukaryota	UNPD*
NPO1245	Eunicella cavolinii	Species	Gorgoniidae	Eukaryota	UNPD*
NPO28971	Bersama yangambiensis	Species	Melianthaceae	Eukaryota	UNPD*
NPO22811	Bischofia javanica	Species	Phyllanthaceae	Eukaryota	TCMID*
NPO896	Streptomyces kanamyceticus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO9157	Rubrivivax gelatinosus	Species	NA	Bacteria	UNPD*
NPO12701	Piper officinarum	Species	Piperaceae	Eukaryota	UNPD*
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	HerDing*
NPO29118	Euonymus alatus	Species	Celastraceae	Eukaryota	TCMID*
NPO29344	Parabenzoin trilobum	NA	NA	NA	UNPD*
NPO4244	Doodia picta	Species	Blechnaceae	Eukaryota	UNPD*
NPO118	Ustilago maydis	Species	Ustilaginaceae	Eukaryota	UNPD*
NPO4080	Salix purpurea	Species	Salicaceae	Eukaryota	UNPD*
NPO29118	Euonymus alatus	Species	Celastraceae	Eukaryota	HerDing*
NPO10403	Ficus nitida	Species	Ficidae	Eukaryota	TCMID*
NPO7920	Pentadesma butyracea	Species	Clusiaceae	Eukaryota	UNPD*
NPO13818	Narcissus concolor	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO4055	Aspergillus unguis	Species	Aspergillaceae	Eukaryota	UNPD*
NPO9978	Indigofera microcarpa	Species	Fabaceae	Eukaryota	UNPD*
NPO29215	Millettia nitida	Species	Fabaceae	Eukaryota	HerDing*
NPO17782	Inula britannica	Species	Asteraceae	Eukaryota	TCMID*
NPO1209	Swartzia madagascariensis	Species	Fabaceae	Eukaryota	UNPD*
NPO29510	Aulacocephalus temmincki	Species	Serranidae	Eukaryota	UNPD*
NPO26192	Cordylanthus kingii	Species	Orobanchaceae	Eukaryota	UNPD*
NPO15164	Jacobaea adonidifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO28845	Eragrostis viscosa	Species	Poaceae	Eukaryota	UNPD*
NPO30298	Doellingeria scaber	Species	Asteraceae	Eukaryota	TCM_Taiwan*
NPO6147	Eupatorium riparium	Species	Asteraceae	Eukaryota	TCMID*
NPO1924	Oxytropis strobilacea	Species	Fabaceae	Eukaryota	UNPD*
NPO29446	Stevia polycephala	Species	Asteraceae	Eukaryota	UNPD*
NPO29415	Hovenia acerba	Species	Rhamnaceae	Eukaryota	UNPD*
NPO3453	Elaeocarpus fuscoides	Species	Elaeocarpaceae	Eukaryota	UNPD*
NPO30298	Doellingeria scaber	Species	Asteraceae	Eukaryota	HerDing*
NPO2350	Microcos paniculata	Species	Malvaceae	Eukaryota	TCMID*
NPO29400	Conocephalum japonicum	Species	Conocephalaceae	Eukaryota	UNPD*
NPO7628	Cedrela toona	Species	Meliaceae	Eukaryota	UNPD*
NPO14196	Cotyledon fimbriata turcz	Species	Crassulaceae	Eukaryota	TCMSP*
NPO10031	Euphorbia antiquorum	Species	Euphorbiaceae	Eukaryota	HerDing*
NPO30998	Conyza blinii	Species	Asteraceae	Eukaryota	HerDing*
NPO21458	Radix paeoniae rubra	Species	Lymnaeidae	Eukaryota	TCMID*
NPO16068	Berberis stolonifera	Species	Berberidaceae	Eukaryota	UNPD*
NPO22183	Dryobalanops oblongifolia	Species	Dipterocarpaceae	Eukaryota	UNPD*
NPO9463	Eschenbachia blinii	Species	Asteraceae	Eukaryota	TM-MC*
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	TCM_Taiwan*
NPO31109	Pedilanthus tithymaloides	Species	Euphorbiaceae	Eukaryota	HerDing*
NPO29225	Oncoba echinata	Species	Salicaceae	Eukaryota	UNPD*
NPO6545	Artemisia sieversiana	Species	Asteraceae	Eukaryota	UNPD*
NPO3280	Penicillium crustaceum	Species	Aspergillaceae	Eukaryota	UNPD*
NPO6330	Croton caudatus	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO13719	Salacia prinoides	Species	Sertulariidae	Eukaryota	HerDing*
NPO3392	Agastache rugosus	Species	Lamiaceae	Eukaryota	HerDing*
NPO2178	Cachrys trifida	Species	Apiaceae	Eukaryota	UNPD*
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	UNPD*
NPO28824	Forsteronia refracta	Species	Apocynaceae	Eukaryota	UNPD*
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	TM-MC*
NPO1525	Pericampylus glaucus	Species	Menispermaceae	Eukaryota	HerDing*
NPO6147	Eupatorium riparium	Species	Asteraceae	Eukaryota	TCM_Taiwan*
NPO20523	Bacillus subtilis	Species	Bacillaceae	Bacteria	UNPD*
NPO29450	Streptomyces parvisporogenes	Species	Streptomycetaceae	Bacteria	UNPD*
NPO6625	Euphoria longan	Species	Scarabaeidae	Eukaryota	TCMID*
NPO1552	Euonymus japonicus	Species	Celastraceae	Eukaryota	TCM_Taiwan*
NPO6625	Euphoria longan	Species	Scarabaeidae	Eukaryota	HerDing*
NPO3340	Fridericia chica	Species	Bignoniaceae	Eukaryota	UNPD*
NPO30573	Antrodia camphorata	Species	Fomitopsidaceae	Eukaryota	PMID[17559265]
NPO9463	Eschenbachia blinii	Species	Asteraceae	Eukaryota	TCMID*
NPO1552	Euonymus japonicus	Species	Celastraceae	Eukaryota	HerDing*
NPO13828	Achillea santolina	Species	Asteraceae	Eukaryota	UNPD*
NPO10729	Lechevalieria aerocolonigenes	Species	Pseudonocardiaceae	Bacteria	UNPD*
NPO7087	Oxera splendida	Species	Lamiaceae	Eukaryota	UNPD*
NPO26308	Lithocarpus polystachyus	Species	Fagaceae	Eukaryota	TCMID*
NPO15816	Gymnaster koraiensis	NA	NA	NA	HerDing*
NPO7414	Elephantopus scaber	Species	Asteraceae	Eukaryota	HerDing*
NPO29363	Aconitum nevadense	Species	Ranunculaceae	Eukaryota	UNPD*
NPO27743	Aaptos aaptos	Species	Suberitidae	Eukaryota	UNPD*
NPO15156	Euphorbia tithymaloides	Species	Euphorbiaceae	Eukaryota	TCMID*
NPO17782	Inula britannica	Species	Asteraceae	Eukaryota	HerDing*
NPO29242	Salvia dorrii	Species	Lamiaceae	Eukaryota	UNPD*
NPO6048	Sarcodictyon roseum	NA	NA	NA	UNPD*
NPO305	Vitex pinnata	Species	Lamiaceae	Eukaryota	UNPD*
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota	TCMID*
NPO18536	Vaccinium bracteatum	Species	Ericaceae	Eukaryota	HerDing*
NPO29047	Disynaphia halimifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO29530	Kaempferia marginata	Species	Zingiberaceae	Eukaryota	UNPD*
NPO19369	Bacillus thuringiensis	Species	Bacillaceae	Bacteria	UNPD*
NPO5508	Stevia purpurea	Species	Asteraceae	Eukaryota	UNPD*
NPO15816	Gymnaster koraiensis	NA	NA	NA	TCMID*
NPO18950	Cephalotaxus fortunei	Species	Taxaceae	Eukaryota	HerDing*
NPO29154	Heliotropium floridum	Species	Heliotropiaceae	Eukaryota	UNPD*
NPO5427	Sabal peregrina	Species	Arecaceae	Eukaryota	UNPD*
NPO28937	Heterotheca grandiflora	Species	Asteraceae	Eukaryota	UNPD*
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	TCMID*
NPO22811	Bischofia javanica	Species	Phyllanthaceae	Eukaryota	TCM_Taiwan*
NPO1294	Limnophila indica	Species	Limoniidae	Eukaryota	UNPD*
NPO25981	Crinipellis scabella	Species	Marasmiaceae	Eukaryota	UNPD*
NPO1653	Streptomyces longissimus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO1552	Euonymus japonicus	Species	Celastraceae	Eukaryota	TCMID*
NPO22811	Bischofia javanica	Species	Phyllanthaceae	Eukaryota	HerDing*
NPO26518	Herpestis monniera	NA	NA	NA	UNPD*
NPO29189	Castanopsis sclerophylla	Species	Fagaceae	Eukaryota	UNPD*
NPO15839	Nicotiana repanda	Species	Solanaceae	Eukaryota	UNPD*
NPO17045	Argyreia speciosa	Species	Convolvulaceae	Eukaryota	TCMID*
NPO26308	Lithocarpus polystachyus	Species	Fagaceae	Eukaryota	HerDing*
NPO29068	Papilio phorcas	Species	Papilionidae	Eukaryota	UNPD*
NPO28898	Grewia mollis	Species	Malvaceae	Eukaryota	UNPD*
NPO2545	Aster scaber	Species	Asteraceae	Eukaryota	TCMID*
NPO3744	Polycephalomyces nipponicus	Species	Ophiocordycipitaceae	Eukaryota	UNPD*
NPO3648	Pittocaulon velatum	Species	Asteraceae	Eukaryota	UNPD*
NPO29215	Millettia nitida	Species	Fabaceae	Eukaryota	TCMID*
NPO477	Lepraria xanthina	Species	Stereocaulaceae	Eukaryota	UNPD*
NPO17772	Piper nepalense	Species	Piperaceae	Eukaryota	UNPD*
NPO23577	Wolfiporia cocos	Species	Coriolaceae	Eukaryota	UNPD*
NPO13719	Salacia prinoides	Species	Sertulariidae	Eukaryota	TCMID*
NPO8775	Streptomyces rubellomurinus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO29142	Kaunia saltensis	Species	Asteraceae	Eukaryota	UNPD*
NPO10031	Euphorbia antiquorum	Species	Euphorbiaceae	Eukaryota	TCMID*
NPO4506	Corydalis paniculigera	Species	Papaveraceae	Eukaryota	UNPD*
NPO28805	Thymus piperella	Species	Lamiaceae	Eukaryota	UNPD*
NPO13132	Genista corsica	Species	Fabaceae	Eukaryota	UNPD*
NPO27269	Annona impressivenia	Species	Annonaceae	Eukaryota	UNPD*
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	TCMID*
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	UNPD*
NPO17693	Forcipomyia marksae	Species	Ceratopogonidae	Eukaryota	UNPD*
NPO29127	Cystophora scalaris	Species	Sargassaceae	Eukaryota	UNPD*
NPO1525	Pericampylus glaucus	Species	Menispermaceae	Eukaryota	TCMID*
NPO7782	Eupatorium azureum	Species	Asteraceae	Eukaryota	TCMID*
NPO28017	Aster altaicus	Species	Asteraceae	Eukaryota	UNPD*
NPO28949	Croton cumingii	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO28784	Alseodaphne corneri	Species	Lauraceae	Eukaryota	UNPD*
NPO18536	Vaccinium bracteatum	Species	Ericaceae	Eukaryota	TCMID*
NPO1034	Ophiorrhiza liukiuensis	Species	Rubiaceae	Eukaryota	UNPD*
NPO29488	Sophora angustifolia	Species	Fabaceae	Eukaryota	UNPD*
NPO28864	Nauclea officinalis	Species	Rubiaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
GI50	5
IC50	1

Activity Type	# Activity
Cell Line	5
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	100000	nM	17559265
NPT83	Cell Line	MCF7	Homo sapiens	GI50	>	100000	nM	11678649
NPT384	Cell Line	TK-10	Homo sapiens	GI50	>	100000	nM	11678649
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	>	100000	nM	11678649
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	>	100000	nM	11678649
NPT395	Cell Line	SF-268	Homo sapiens	GI50	>	100000	nM	11678649

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 NPC290791 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	211
0.1-0.2	2651
0.2-0.3	11635
0.3-0.4	8045
0.4-0.5	3617
0.5-0.6	3148
0.6-0.7	1173
0.7-0.8	346
0.8-0.85	42
0.85-0.9	15
0.9-0.95	5
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC292419
0.9355	High Similarity	NPC204233
0.9206	High Similarity	NPC469987
0.9206	High Similarity	NPC475893
0.9032	High Similarity	NPC260116
0.9032	High Similarity	NPC80463
0.8889	High Similarity	NPC142712
0.8788	High Similarity	NPC301226
0.875	High Similarity	NPC48079
0.8657	High Similarity	NPC282905
0.8657	High Similarity	NPC253805
0.8657	High Similarity	NPC477229
0.8657	High Similarity	NPC211009
0.8657	High Similarity	NPC68426
0.8615	High Similarity	NPC472741
0.8548	High Similarity	NPC148174
0.8548	High Similarity	NPC71460
0.8548	High Similarity	NPC218585
0.8529	High Similarity	NPC159325
0.8529	High Similarity	NPC168511
0.85	High Similarity	NPC135438
0.8485	Intermediate Similarity	NPC129829
0.8485	Intermediate Similarity	NPC254037
0.8438	Intermediate Similarity	NPC474380
0.8438	Intermediate Similarity	NPC473276
0.8438	Intermediate Similarity	NPC41577
0.8413	Intermediate Similarity	NPC114891
0.8406	Intermediate Similarity	NPC267753
0.8406	Intermediate Similarity	NPC144075
0.8358	Intermediate Similarity	NPC192192
0.8358	Intermediate Similarity	NPC231945
0.8308	Intermediate Similarity	NPC44122
0.8286	Intermediate Similarity	NPC108840
0.8281	Intermediate Similarity	NPC118937
0.8281	Intermediate Similarity	NPC167995
0.8281	Intermediate Similarity	NPC159654
0.8281	Intermediate Similarity	NPC281540
0.8281	Intermediate Similarity	NPC69149
0.8261	Intermediate Similarity	NPC130011
0.8261	Intermediate Similarity	NPC477508
0.8235	Intermediate Similarity	NPC127094
0.8197	Intermediate Similarity	NPC236588
0.8182	Intermediate Similarity	NPC473230
0.8182	Intermediate Similarity	NPC475884
0.8143	Intermediate Similarity	NPC34700
0.8143	Intermediate Similarity	NPC138374
0.8088	Intermediate Similarity	NPC282454
0.806	Intermediate Similarity	NPC2568
0.806	Intermediate Similarity	NPC180777
0.806	Intermediate Similarity	NPC260319
0.806	Intermediate Similarity	NPC103647
0.8056	Intermediate Similarity	NPC472608
0.8056	Intermediate Similarity	NPC477577
0.8028	Intermediate Similarity	NPC120098
0.8028	Intermediate Similarity	NPC265328
0.8028	Intermediate Similarity	NPC27765
0.8028	Intermediate Similarity	NPC290598
0.8028	Intermediate Similarity	NPC122418
0.8028	Intermediate Similarity	NPC30590
0.8	Intermediate Similarity	NPC192638
0.8	Intermediate Similarity	NPC53209
0.8	Intermediate Similarity	NPC62657
0.8	Intermediate Similarity	NPC25511
0.7971	Intermediate Similarity	NPC473279
0.7971	Intermediate Similarity	NPC157422
0.7971	Intermediate Similarity	NPC100586
0.7971	Intermediate Similarity	NPC109457
0.7941	Intermediate Similarity	NPC241085
0.7941	Intermediate Similarity	NPC107919
0.7941	Intermediate Similarity	NPC470833
0.7941	Intermediate Similarity	NPC66407
0.7941	Intermediate Similarity	NPC299948
0.7941	Intermediate Similarity	NPC470830
0.7941	Intermediate Similarity	NPC477820
0.7941	Intermediate Similarity	NPC210323
0.7917	Intermediate Similarity	NPC157996
0.7917	Intermediate Similarity	NPC101475
0.7917	Intermediate Similarity	NPC34177
0.7917	Intermediate Similarity	NPC40394
0.7887	Intermediate Similarity	NPC212879
0.7887	Intermediate Similarity	NPC240235
0.7887	Intermediate Similarity	NPC178383
0.7887	Intermediate Similarity	NPC231256
0.7887	Intermediate Similarity	NPC195155
0.7887	Intermediate Similarity	NPC104387
0.7887	Intermediate Similarity	NPC97534
0.7887	Intermediate Similarity	NPC174964
0.7857	Intermediate Similarity	NPC81759
0.7826	Intermediate Similarity	NPC45296
0.7826	Intermediate Similarity	NPC63588
0.7826	Intermediate Similarity	NPC232925
0.7826	Intermediate Similarity	NPC251201
0.7808	Intermediate Similarity	NPC26029
0.7808	Intermediate Similarity	NPC474989
0.7808	Intermediate Similarity	NPC22955
0.7808	Intermediate Similarity	NPC99168
0.7808	Intermediate Similarity	NPC31031
0.7808	Intermediate Similarity	NPC158662
0.7808	Intermediate Similarity	NPC98386
0.7808	Intermediate Similarity	NPC243594
0.7808	Intermediate Similarity	NPC196753
0.7808	Intermediate Similarity	NPC470396
0.7808	Intermediate Similarity	NPC300499
0.7808	Intermediate Similarity	NPC253807
0.7808	Intermediate Similarity	NPC230295
0.7794	Intermediate Similarity	NPC2648
0.7778	Intermediate Similarity	NPC14112
0.7778	Intermediate Similarity	NPC278091
0.7778	Intermediate Similarity	NPC78067
0.7778	Intermediate Similarity	NPC475742
0.7778	Intermediate Similarity	NPC106364
0.7778	Intermediate Similarity	NPC86305
0.7778	Intermediate Similarity	NPC93662
0.7778	Intermediate Similarity	NPC476735
0.7778	Intermediate Similarity	NPC5767
0.7778	Intermediate Similarity	NPC162685
0.7746	Intermediate Similarity	NPC74639
0.7746	Intermediate Similarity	NPC100334
0.7733	Intermediate Similarity	NPC280781
0.7733	Intermediate Similarity	NPC476071
0.7733	Intermediate Similarity	NPC50658
0.7733	Intermediate Similarity	NPC48756
0.7714	Intermediate Similarity	NPC247195
0.7714	Intermediate Similarity	NPC470071
0.7714	Intermediate Similarity	NPC290058
0.7714	Intermediate Similarity	NPC1340
0.7714	Intermediate Similarity	NPC111234
0.7714	Intermediate Similarity	NPC187471
0.7714	Intermediate Similarity	NPC478103
0.7714	Intermediate Similarity	NPC195530
0.7714	Intermediate Similarity	NPC252182
0.7703	Intermediate Similarity	NPC291379
0.7703	Intermediate Similarity	NPC53744
0.7681	Intermediate Similarity	NPC99264
0.7671	Intermediate Similarity	NPC221420
0.7671	Intermediate Similarity	NPC248830
0.7671	Intermediate Similarity	NPC202540
0.7671	Intermediate Similarity	NPC23884
0.7671	Intermediate Similarity	NPC119355
0.7671	Intermediate Similarity	NPC212241
0.7671	Intermediate Similarity	NPC298168
0.7671	Intermediate Similarity	NPC143133
0.7647	Intermediate Similarity	NPC63190
0.7606	Intermediate Similarity	NPC153719
0.7606	Intermediate Similarity	NPC472341
0.7606	Intermediate Similarity	NPC473238
0.7606	Intermediate Similarity	NPC232112
0.7606	Intermediate Similarity	NPC470610
0.76	Intermediate Similarity	NPC295131
0.7586	Intermediate Similarity	NPC314087
0.7581	Intermediate Similarity	NPC471269
0.7568	Intermediate Similarity	NPC72507
0.7568	Intermediate Similarity	NPC42853
0.7568	Intermediate Similarity	NPC102708
0.7536	Intermediate Similarity	NPC475977
0.75	Intermediate Similarity	NPC237510
0.75	Intermediate Similarity	NPC472503
0.75	Intermediate Similarity	NPC475793
0.75	Intermediate Similarity	NPC242350
0.75	Intermediate Similarity	NPC192501
0.75	Intermediate Similarity	NPC228994
0.75	Intermediate Similarity	NPC196358
0.75	Intermediate Similarity	NPC254509
0.75	Intermediate Similarity	NPC308440
0.75	Intermediate Similarity	NPC47663
0.75	Intermediate Similarity	NPC49168
0.75	Intermediate Similarity	NPC48795
0.75	Intermediate Similarity	NPC10476
0.75	Intermediate Similarity	NPC145552
0.75	Intermediate Similarity	NPC478130
0.75	Intermediate Similarity	NPC116202
0.75	Intermediate Similarity	NPC5046
0.75	Intermediate Similarity	NPC304499
0.7467	Intermediate Similarity	NPC49627
0.7467	Intermediate Similarity	NPC80297
0.7467	Intermediate Similarity	NPC116119
0.7467	Intermediate Similarity	NPC472742
0.7467	Intermediate Similarity	NPC475727
0.7467	Intermediate Similarity	NPC49599
0.7467	Intermediate Similarity	NPC220379
0.7465	Intermediate Similarity	NPC151018
0.7465	Intermediate Similarity	NPC157777
0.7465	Intermediate Similarity	NPC58057
0.7465	Intermediate Similarity	NPC156277
0.7465	Intermediate Similarity	NPC89310
0.7465	Intermediate Similarity	NPC131506
0.7465	Intermediate Similarity	NPC320549
0.7458	Intermediate Similarity	NPC316035
0.7436	Intermediate Similarity	NPC25037
0.7436	Intermediate Similarity	NPC34984
0.7436	Intermediate Similarity	NPC105895
0.7432	Intermediate Similarity	NPC90979
0.7432	Intermediate Similarity	NPC472805
0.7429	Intermediate Similarity	NPC6120
0.7429	Intermediate Similarity	NPC131892
0.7429	Intermediate Similarity	NPC213178
0.7429	Intermediate Similarity	NPC327728
0.7414	Intermediate Similarity	NPC287550
0.7414	Intermediate Similarity	NPC147343
0.7414	Intermediate Similarity	NPC176309

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC290791 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	308
0.1-0.2	3895
0.2-0.3	3512
0.3-0.4	955
0.4-0.5	285
0.5-0.6	152
0.6-0.7	35
0.7-0.8	19
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7941	Intermediate Similarity	NPD4267	Clinical (unspecified phase)
0.7703	Intermediate Similarity	NPD7645	Phase 2
0.7571	Intermediate Similarity	NPD4787	Phase 1
0.7465	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD385	Approved
0.7414	Intermediate Similarity	NPD384	Approved
0.7297	Intermediate Similarity	NPD6117	Approved
0.726	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD6116	Phase 1
0.7162	Intermediate Similarity	NPD3703	Phase 2
0.7105	Intermediate Similarity	NPD6118	Approved
0.7105	Intermediate Similarity	NPD6114	Approved
0.7105	Intermediate Similarity	NPD6697	Approved
0.7105	Intermediate Similarity	NPD6115	Approved
0.7083	Intermediate Similarity	NPD4245	Approved
0.7083	Intermediate Similarity	NPD4244	Approved
0.6944	Remote Similarity	NPD3698	Phase 2
0.6923	Remote Similarity	NPD6928	Phase 2
0.6923	Remote Similarity	NPD7525	Registered
0.6914	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD4789	Approved
0.6806	Remote Similarity	NPD5360	Phase 3
0.6806	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD7339	Approved
0.6711	Remote Similarity	NPD6942	Approved
0.6667	Remote Similarity	NPD3671	Phase 1
0.6628	Remote Similarity	NPD7515	Phase 2
0.662	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.641	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD6705	Phase 1
0.6316	Remote Similarity	NPD4758	Discontinued
0.6301	Remote Similarity	NPD4224	Phase 2
0.6292	Remote Similarity	NPD7748	Approved
0.625	Remote Similarity	NPD8035	Phase 2
0.625	Remote Similarity	NPD8034	Phase 2
0.625	Remote Similarity	NPD371	Approved
0.618	Remote Similarity	NPD8171	Discontinued
0.6136	Remote Similarity	NPD6701	Clinical (unspecified phase)
0.6136	Remote Similarity	NPD6700	Approved
0.6129	Remote Similarity	NPD386	Approved
0.6129	Remote Similarity	NPD388	Approved
0.6104	Remote Similarity	NPD6081	Approved
0.6104	Remote Similarity	NPD5777	Approved
0.6098	Remote Similarity	NPD4748	Discontinued
0.6087	Remote Similarity	NPD7902	Approved
0.6067	Remote Similarity	NPD6703	Approved
0.6067	Remote Similarity	NPD6702	Approved
0.6049	Remote Similarity	NPD5364	Discontinued
0.6047	Remote Similarity	NPD3618	Phase 1
0.6023	Remote Similarity	NPD5328	Approved
0.6	Remote Similarity	NPD4786	Approved
0.5952	Remote Similarity	NPD3667	Approved
0.5949	Remote Similarity	NPD6926	Approved
0.5949	Remote Similarity	NPD6924	Approved
0.5897	Remote Similarity	NPD4243	Approved
0.5897	Remote Similarity	NPD7152	Approved
0.5897	Remote Similarity	NPD7150	Approved
0.5897	Remote Similarity	NPD7151	Approved
0.5889	Remote Similarity	NPD6079	Approved
0.5882	Remote Similarity	NPD4788	Approved
0.5875	Remote Similarity	NPD3702	Approved
0.5844	Remote Similarity	NPD6922	Approved
0.5844	Remote Similarity	NPD6923	Approved
0.5802	Remote Similarity	NPD6933	Approved
0.5769	Remote Similarity	NPD7143	Approved
0.5769	Remote Similarity	NPD7144	Approved
0.5761	Remote Similarity	NPD7900	Approved
0.5761	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.575	Remote Similarity	NPD1811	Approved
0.575	Remote Similarity	NPD4785	Approved
0.575	Remote Similarity	NPD4784	Approved
0.575	Remote Similarity	NPD1810	Approved
0.5745	Remote Similarity	NPD7920	Phase 3
0.5745	Remote Similarity	NPD7919	Phase 3
0.5714	Remote Similarity	NPD7509	Discontinued
0.5699	Remote Similarity	NPD7991	Discontinued
0.5684	Remote Similarity	NPD8088	Phase 1
0.5684	Remote Similarity	NPD7638	Approved
0.5682	Remote Similarity	NPD8308	Discontinued
0.5679	Remote Similarity	NPD8264	Approved
0.5652	Remote Similarity	NPD4202	Approved
0.5632	Remote Similarity	NPD3666	Approved
0.5632	Remote Similarity	NPD3133	Approved
0.5632	Remote Similarity	NPD3665	Phase 1
0.5625	Remote Similarity	NPD7640	Approved
0.5625	Remote Similarity	NPD7639	Approved
0.5625	Remote Similarity	NPD8418	Phase 2
0.5618	Remote Similarity	NPD4751	Clinical (unspecified phase)

Structure

CID290791 OpenBabel06191716102D 31 35 0 0 1 0 0 0 0 0999 V2000 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 7 29 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 1 0 0 0 21 31 1 6 0 0 0 22 27 1 1 0 0 0 22 28 1 0 0 0 0 23 28 1 1 0 0 0 23 29 1 0 0 0 0 24 26 1 6 0 0 0 24 30 1 0 0 0 0 26 4 1 1 0 0 0 27 5 1 1 0 0 0 28 6 1 1 0 0 0 29 30 1 1 0 0 0 30 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	101341
ChEMBL	CHEMBL229563
ZINC

Physicochemical Properties

Molecular Weight:	428.40
ALogP:	2.4864
MLogP:	4.65
XLogP:	13.026
# Rotatable Bonds:	9
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	31

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