NPASS Natural Product

Natural Product: NPC307050

Natural Product ID:	NPC307050
Common Name:	Isolariciresinol
IUPAC Name:	(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
Synonyms:	Isolariciresinol
Molecular Formula:	C20H24O6
Standard InCHIKey:	OGFXBIXJCWAUCH-KPHUOKFYSA-N
Standard InCHI:	InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1
Canonical SMILES:	OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO29841	Taxus yunnanensis	Species	Taxaceae	Eukaryota	wood	Yunnang Province, China	2000-OCT	PMID[21138310]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota				TCMSP*
NPO5261	Sideroxylon cubense	Species	Sapotaceae	Eukaryota				UNPD*
NPO12416	Quercus mongolica	Species	Fagaceae	Eukaryota				UNPD*
NPO14826	Streptomyces mobaraensis	Species	Streptomycetaceae	Bacteria				UNPD*
NPO16607	Rubia yunnanensis	Species	Rubiaceae	Eukaryota	Root			PMID[21973054]
NPO25208	Ailanthi altissimae fructus	NA	NA	NA				TCMSP*
NPO18524	Scenedesmus basiliensis	Species	Scenedesmaceae	Eukaryota				UNPD*
NPO4949	Salvia yosgadensis	Species	Lamiaceae	Eukaryota				UNPD*
NPO11194	Bombus hortorum	Species	Apidae	Eukaryota				UNPD*
NPO29841	Taxus yunnanensis	Species	Taxaceae	Eukaryota	xylem			PMID[21138310]
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota				TM-MC*
NPO7449	Eleutherobia albiflora	Species	Alcyoniidae	Eukaryota				UNPD*
NPO15146	Myrica nana	Species	Myricaceae	Eukaryota				UNPD*
NPO30739	Forsythia suspense	Species	Oleaceae	Eukaryota				TCM_Taiwan*
NPO10868	Clematis hexapetala	Species	Ranunculaceae	Eukaryota				TM-MC*
NPO6645.1	Picea jezoensis var. jezoensis	Varieties	Pinaceae	Eukaryota	bark			PMID[17907781]
NPO13375	Palafoxia rosea	Species	Asteraceae	Eukaryota				UNPD*
NPO24732	Cereus weberi	Species	Sagartiidae	Eukaryota				UNPD*
NPO3391	Jungermannia obovata	Species	Jungermanniaceae	Eukaryota				UNPD*
NPO16314.1	Clematis terniflora var. mandshurica	Varieties	Ranunculaceae	Eukaryota				TM-MC*
NPO7484	Salacia chinensis	Species	Celastraceae	Eukaryota	Stems	Thailand		PMID[14510595]
NPO1489	Pseudoplexaura flagellosa	Species	Plexauridae	Eukaryota				UNPD*
NPO5269	Coleus garckeanus	Species	Lamiaceae	Eukaryota				UNPD*
NPO13710	Lyophyllum shimeji	Species	Lyophyllaceae	Eukaryota				UNPD*
NPO9693	Clematis manshurica	Species	Ranunculaceae	Eukaryota				TM-MC*
NPO4592	Lippia sidoides	Species	Verbenaceae	Eukaryota				PMID[11421746]
NPO6457	Pinus strobus	Species	Pinaceae	Eukaryota				UNPD*
NPO15015	Meconopsis napaulensis	Species	Papaveraceae	Eukaryota				UNPD*
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota				TM-MC*
NPO30753	Symplocos setchuensis	Species	Symplocaceae	Eukaryota	Stems			PMID[11473435]
NPO23289	Heracleum sphondylium	Species	Apiaceae	Eukaryota				UNPD*
NPO16678	Flindersia brayleyana	Species	Rutaceae	Eukaryota				UNPD*
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota				TM-MC*
NPO12339	Daphne feddei	Species	Thymelaeaceae	Eukaryota	Stem barks	Kunming, Yunnan Province, China		PMID[18986199]
NPO6645.1	Picea jezoensis var. jezoensis	Varieties	Pinaceae	Eukaryota	bark			PMID[19646881]
NPO5078	Turraeanthus mannii	Species	Meliaceae	Eukaryota				UNPD*
NPO5975	Aspergillus carneus	Species	Aspergillaceae	Eukaryota				UNPD*
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota				TM-MC*
NPO28043	Streblus asper	Species	Moraceae	Eukaryota	Roots			PMID[23434030]
NPO12555	Aspergillus quadrilineatus	Species	Aspergillaceae	Eukaryota				UNPD*
NPO21329	Ilyonectria destructans	Species	Nectriaceae	Eukaryota				UNPD*
NPO29008	Coptis teeta	Species	Ranunculaceae	Eukaryota				TM-MC*
NPO7606	Salacia lehmbachii	Species	Celastraceae	Eukaryota				UNPD*
NPO2993	Nototodarus sloanii	Species	Ommastrephidae	Eukaryota				UNPD*
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota				TM-MC*
NPO11637	Psilostrophe cooperi	Species	Asteraceae	Eukaryota				UNPD*
NPO12717	Parmelia metastrigosa	Species	Parmeliaceae	Eukaryota				UNPD*
NPO9780	Merremia umbellata	Species	Convolvulaceae	Eukaryota				UNPD*
NPO19805	Forsythia viridissima	Species	Oleaceae	Eukaryota				TM-MC*
NPO12339	Daphne feddei	Species	Thymelaeaceae	Eukaryota				UNPD*
NPO15510	Kummerowia striata	Species	Fabaceae	Eukaryota				UNPD*
NPO6836	Alpinia blepharocalyx	Species	Zingiberaceae	Eukaryota				UNPD*
NPO1641	Amycolatopsis azurea	Species	Pseudonocardiaceae	Bacteria				UNPD*
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota				TM-MC*
NPO9203	Cephalonomia gallicola	Species	Bethylidae	Eukaryota				UNPD*
NPO6231	Cortinarius odoratus	Species	Cortinariaceae	Eukaryota				UNPD*
NPO14749	Lippia carviodora	Species	Verbenaceae	Eukaryota				UNPD*
NPO12944	Sideritis tragoriganum	Species	Lamiaceae	Eukaryota				UNPD*
NPO15393	Eucalyptus flocktoniae	Species	Myrtaceae	Eukaryota				UNPD*
NPO11881	Adenopeltis colliguaya	Species	Euphorbiaceae	Eukaryota				UNPD*
NPO1242	Balanops australiana	Species	Balanopaceae	Eukaryota				UNPD*
NPO14034	Salvia coulteri	Species	Lamiaceae	Eukaryota				UNPD*
NPO211	Aplysina cauliformis	Species	Aplysinidae	Eukaryota				UNPD*
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota				TM-MC*
NPO10211	Pajanelia multijuga	NA	NA	NA				UNPD*
NPO16175	Trichia floriformis	Species	Trichiidae	Eukaryota				UNPD*
NPO15755	Thymbra spicata	Species	Lamiaceae	Eukaryota				UNPD*
NPO25760	Aspergillus striatus	Species	Aspergillaceae	Eukaryota				UNPD*
NPO9798	Paeonia lactiflora	Species	Paeoniaceae	Eukaryota				TM-MC*
NPO7484	Salacia chinensis	Species	Celastraceae	Eukaryota				UNPD*
NPO8439	Lecanora stenotropa	Species	Lecanoraceae	Eukaryota				UNPD*
NPO3164	Yponomeuta malinellus	Species	Yponomeutidae	Eukaryota				UNPD*
NPO12089	Trifolium alexandrinum	Species	Fabaceae	Eukaryota				UNPD*
NPO19048	Pinellia ternata	Species	Araceae	Eukaryota				TM-MC*
NPO14150	Solanum jamaicense	Species	Solanaceae	Eukaryota				UNPD*
NPO15138	Rheum webbianum	Species	Polygonaceae	Eukaryota				UNPD*
NPO9825	Actinoplanes durhamensis	Species	Micromonosporaceae	Bacteria				UNPD*
NPO17721	Oenothera odorata	Species	Onagraceae	Eukaryota				UNPD*
NPO9069	Persicaria tinctoria	Species	Polygonaceae	Eukaryota				TM-MC*
NPO16126	Vitex peduncularis	Species	Lamiaceae	Eukaryota				UNPD*
NPO8058	Pluchea odorata	Species	Asteraceae	Eukaryota				UNPD*
NPO16516	Centaurea seridis	Species	Asteraceae	Eukaryota				UNPD*
NPO12977	Solenopsis invicta	Species	Formicidae	Eukaryota				UNPD*
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota				TM-MC*
NPO17434	Sambucus williamsii	Species	Adoxaceae	Eukaryota				TM-MC*
NPO12450	Cneorum pulverulentum	Species	Rutaceae	Eukaryota				UNPD*
NPO26017	Dalbergia stipulacea	Species	Fabaceae	Eukaryota				UNPD*
NPO7760	Macrolepiota neomastoidea	Species	Agaricaceae	Eukaryota				UNPD*
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota				UNPD*
NPO3278	Spongia communis	Species	Spongiidae	Eukaryota				UNPD*
NPO14845	Ceratophyllum submersum	Species	Ceratophyllaceae	Eukaryota				UNPD*
NPO3956	Maesa ramentacea	Species	Primulaceae	Eukaryota				UNPD*
NPO13548	Chrozophora obliqua	Species	Euphorbiaceae	Eukaryota				UNPD*
NPO2408	Millettia laurentii	Species	Fabaceae	Eukaryota				UNPD*
NPO15272	Mascarenhasia arborescens	Species	Apocynaceae	Eukaryota				UNPD*
NPO3743	Sideritis brevibracteata	Species	Lamiaceae	Eukaryota				UNPD*
NPO15961	Sida cordifolia	Species	Malvaceae	Eukaryota				UNPD*
NPO422	Euphorbia cornigera	Species	Euphorbiaceae	Eukaryota				UNPD*
NPO5552	Solanum sisymbriifolium	Species	Solanaceae	Eukaryota				UNPD*
NPO3408	Viguiera decurrens	Species	Asteraceae	Eukaryota				UNPD*
NPO24089	Alcea rosea	Species	Malvaceae	Eukaryota				UNPD*
NPO15487	Gymnopus confluens	Species	Omphalotaceae	Eukaryota				UNPD*
NPO8499	Osmerus mordax	Species	Osmeridae	Eukaryota				UNPD*
NPO14869	Ormosia panamensis	Species	Limoniidae	Eukaryota				UNPD*
NPO6911	Nummularia discreta	NA	NA	NA				UNPD*
NPO11747	Ocimum tenuiflorum	Species	Lamiaceae	Eukaryota				UNPD*
NPO1206	Aspergillus citricus	Species	Aspergillaceae	Eukaryota				UNPD*
NPO26718	Chelidonura fulvipunctata	Species	Aglajidae	Eukaryota				UNPD*
NPO11599	Elaeagnus commutata	Species	Elaeagnaceae	Eukaryota				UNPD*
NPO23754	Solanum aculeatissimum	Species	Solanaceae	Eukaryota				UNPD*
NPO849	Euonymus tingens	Species	Celastraceae	Eukaryota				UNPD*
NPO7007	Eucalyptus jenseni	Species	Myrtaceae	Eukaryota				UNPD*
NPO16847	Consolida ajacis	Species	Ranunculaceae	Eukaryota				UNPD*
NPO14218	Spodoptera littoralis	Species	Noctuidae	Eukaryota				UNPD*
NPO15858	Phoebe formosana	Species	Lauraceae	Eukaryota				UNPD*
NPO14054	Penicillium janczewskii	Species	Aspergillaceae	Eukaryota				UNPD*
NPO4267	Ceratocystis clavigera	Species	Ceratocystidaceae	Eukaryota				UNPD*
NPO16758	Satureja cuneifolia	Species	Lamiaceae	Eukaryota				UNPD*
NPO4274	Alcyonium utinomii	Species	Alcyoniidae	Eukaryota				UNPD*
NPO2697	Monodora tenuifolia	Species	Annonaceae	Eukaryota				UNPD*
NPO5728	Gerbera piloselloides	Species	Asteraceae	Eukaryota				UNPD*
NPO2353	Bituminaria bituminosa	Species	Fabaceae	Eukaryota				UNPD*
NPO4564	Anguilla japonica	Species	Anguillidae	Eukaryota				UNPD*
NPO11432	Centrolobium tomentosum	Species	Fabaceae	Eukaryota				UNPD*
NPO10818	Carpobrotus edulis	Species	Aizoaceae	Eukaryota				UNPD*
NPO17593	Pinus sylvestris	Species	Pinaceae	Eukaryota				UNPD*
NPO295	Kokoona reflexa	Species	Celastraceae	Eukaryota				UNPD*
NPO4935	Dinemasporium strigosum	Species	Chaetosphaeriaceae	Eukaryota				UNPD*
NPO5303	Castanea crenata	Species	Fagaceae	Eukaryota				UNPD*
NPO5504	Verbascum salviifolium	Species	Scrophulariaceae	Eukaryota				UNPD*
NPO11084	Asplenium normale	Species	Aspleniaceae	Eukaryota				UNPD*
NPO3554	Aonidiella aurantii	Species	Diaspididae	Eukaryota				UNPD*
NPO11873	Oecophylla smaragdina	Species	Formicidae	Eukaryota				UNPD*
NPO6329	Abies chensiensis	Species	Pinaceae	Eukaryota				UNPD*
NPO24176	Streptomyces fradiae	Species	Streptomycetaceae	Bacteria				UNPD*
NPO15520	Dracocephalum kotschyi	Species	Lamiaceae	Eukaryota				UNPD*
NPO18993	Araiostegiella perdurans	Species	Davalliaceae	Eukaryota				UNPD*
NPO5584	Aldisa sanguinea	Species	Dorididae	Eukaryota				UNPD*
NPO29584	Forsythiae fructus	NA	NA	NA				TCMSP*
NPO16428	Millettia conraui	Species	Fabaceae	Eukaryota				UNPD*
NPO13230	Pedicularis condensata	Species	Orobanchaceae	Eukaryota				UNPD*
NPO1711	Eupatorium buniifolium	Species	Asteraceae	Eukaryota				UNPD*
NPO14555	Porella swartziana	Species	Porellaceae	Eukaryota				UNPD*
NPO29713	Daturae flos	NA	NA	NA				TCMSP*
NPO12680	Perityle vaseyi	Species	Asteraceae	Eukaryota				UNPD*
NPO14528	Pneumatospora obcoronata	NA	NA	NA				UNPD*
NPO13859	Senecio flavus	Species	Asteraceae	Eukaryota				UNPD*
NPO1390	Melolontha melolontha	Species	Scarabaeidae	Eukaryota				UNPD*
NPO12328	Ampelopsis japonica	Species	Vitaceae	Eukaryota				TCMSP*
NPO2250	Hylocomium splendens	Species	Hylocomiaceae	Eukaryota				UNPD*
NPO3261	Aplysina archeri	Species	Aplysinidae	Eukaryota				UNPD*
NPO9420	Aspergillus arenarius	Species	Aspergillaceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
IC50	12
Others	19

Activity Type	# Activity
Cell Line	5
Individual Protein	4
Organism	3
Others	19

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	70700	nM	17907781
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10	ug/ml	11421746
NPT1577	Cell Line	SW1573	Homo sapiens	IC50	>	10	ug/ml	11421746
NPT404	Cell Line	CCRF-CEM	Homo sapiens	IC50	>	10	ug/ml	11421746
NPT759	Cell Line	H9	Homo sapiens	IC50	>	277000	nM	11473435
NPT68	Individual Protein	Aldose reductase	Rattus norvegicus	IC50	>	100000	nM	14510595
NPT68	Individual Protein	Aldose reductase	Rattus norvegicus	Inhibition	=	36	%	14510595
NPT2	Others	Unspecified		Inhibition	=	0.6	%	12762798
NPT2	Others	Unspecified		Inhibition	=	-0.6	%	12762798
NPT2	Others	Unspecified		Inhibition	=	-0.2	%	12762798
NPT2	Others	Unspecified		Inhibition	=	5.1	%	12762798
NPT2	Others	Unspecified		Inhibition	=	7.5	%	12762798
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	74000	nM	18986199
NPT2	Others	Unspecified		Ratio	=	2		19646881
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	>	100000	nM	21138310
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	IC50	=	97700	nM	21138310
NPT2	Others	Unspecified		Ratio CC50/IC50	=	10.18		23434030
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	IC50	=	12720	nM	23434030
NPT2	Others	Unspecified		Ratio CC50/IC50	=	8.82		23434030
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	IC50	=	14670	nM	23434030
NPT2	Others	Unspecified		Ratio CC50/IC50	=	35.28		23434030
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	IC50	=	3670	nM	23434030
NPT2	Others	Unspecified		CC50	=	129460	nM	23434030
NPT2	Others	Unspecified		Activity	=	0.5	nM	24963869
NPT2	Others	Unspecified		FC	=	1.8		24963869
NPT2	Others	Unspecified		Activity	=	8	%	24963869
NPT2	Others	Unspecified		Activity	=	24	%	24963869
NPT2	Others	Unspecified		Activity	=	68	%	24963869
NPT2	Others	Unspecified		FC	=	1.2		24963869
NPT2	Others	Unspecified		FC	=	1.9		24963869
NPT2	Others	Unspecified		FC	=	1.6		24963869

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 NPC307050 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	258
0.1-0.2	1089
0.2-0.3	2141
0.3-0.4	5905
0.4-0.5	7538
0.5-0.6	2749
0.6-0.7	6787
0.7-0.8	3415
0.8-0.85	715
0.85-0.9	243
0.9-0.95	42
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC277458
0.9752	High Similarity	NPC266705
0.9752	High Similarity	NPC29008
0.9752	High Similarity	NPC228771
0.959	High Similarity	NPC9067
0.9528	High Similarity	NPC311256
0.9504	High Similarity	NPC85488
0.9426	High Similarity	NPC280704
0.9375	High Similarity	NPC471942
0.9344	High Similarity	NPC30462
0.9256	High Similarity	NPC242885
0.9256	High Similarity	NPC232316
0.9256	High Similarity	NPC165133
0.9256	High Similarity	NPC95614
0.9256	High Similarity	NPC227217
0.9256	High Similarity	NPC56214
0.9256	High Similarity	NPC117780
0.9237	High Similarity	NPC184613
0.9219	High Similarity	NPC227002
0.918	High Similarity	NPC207613
0.9174	High Similarity	NPC281298
0.9174	High Similarity	NPC310338
0.9127	High Similarity	NPC165045
0.9127	High Similarity	NPC5428
0.9127	High Similarity	NPC118533
0.912	High Similarity	NPC148627
0.9113	High Similarity	NPC31344
0.9113	High Similarity	NPC317769
0.9106	High Similarity	NPC473853
0.9106	High Similarity	NPC262156
0.9106	High Similarity	NPC38996
0.9106	High Similarity	NPC113865
0.9106	High Similarity	NPC343720
0.9106	High Similarity	NPC324571
0.9106	High Similarity	NPC160380
0.9106	High Similarity	NPC312675
0.9106	High Similarity	NPC54872
0.9106	High Similarity	NPC184651
0.9106	High Similarity	NPC470212
0.9091	High Similarity	NPC470626
0.9091	High Similarity	NPC230124
0.9091	High Similarity	NPC474040
0.9091	High Similarity	NPC6300
0.9091	High Similarity	NPC114171
0.907	High Similarity	NPC14224
0.907	High Similarity	NPC321502
0.907	High Similarity	NPC161958
0.9008	High Similarity	NPC293619
0.9008	High Similarity	NPC313081
0.8984	High Similarity	NPC475875
0.8976	High Similarity	NPC106511
0.896	High Similarity	NPC471693
0.8939	High Similarity	NPC202846
0.8939	High Similarity	NPC68292
0.8939	High Similarity	NPC143139
0.8923	High Similarity	NPC228843
0.8915	High Similarity	NPC187998
0.8915	High Similarity	NPC77040
0.8915	High Similarity	NPC42300
0.8915	High Similarity	NPC145305
0.8915	High Similarity	NPC174495
0.8915	High Similarity	NPC181079
0.8915	High Similarity	NPC257582
0.8915	High Similarity	NPC64201
0.8915	High Similarity	NPC173308
0.8915	High Similarity	NPC153739
0.8915	High Similarity	NPC241522
0.8915	High Similarity	NPC92164
0.8915	High Similarity	NPC242807
0.8915	High Similarity	NPC143483
0.8906	High Similarity	NPC45774
0.8906	High Similarity	NPC11258
0.8906	High Similarity	NPC474178
0.8906	High Similarity	NPC252307
0.8906	High Similarity	NPC184733
0.8906	High Similarity	NPC245826
0.8906	High Similarity	NPC282703
0.8906	High Similarity	NPC201069
0.8906	High Similarity	NPC128208
0.8906	High Similarity	NPC472968
0.8906	High Similarity	NPC129570
0.8906	High Similarity	NPC21867
0.8897	High Similarity	NPC471065
0.8897	High Similarity	NPC253015
0.8864	High Similarity	NPC158142
0.8864	High Similarity	NPC10314
0.8864	High Similarity	NPC108198
0.8864	High Similarity	NPC294884
0.8864	High Similarity	NPC200557
0.8864	High Similarity	NPC69029
0.8862	High Similarity	NPC24474
0.8862	High Similarity	NPC311595
0.8855	High Similarity	NPC227719
0.8852	High Similarity	NPC164386
0.8846	High Similarity	NPC474017
0.8846	High Similarity	NPC277804
0.8832	High Similarity	NPC286245
0.8832	High Similarity	NPC272619
0.8828	High Similarity	NPC21563
0.8815	High Similarity	NPC29599
0.8815	High Similarity	NPC78987
0.8815	High Similarity	NPC82336
0.8806	High Similarity	NPC29868
0.8806	High Similarity	NPC212942
0.8806	High Similarity	NPC79622
0.88	High Similarity	NPC476343
0.88	High Similarity	NPC290451
0.88	High Similarity	NPC127389
0.8797	High Similarity	NPC120852
0.8797	High Similarity	NPC77861
0.8788	High Similarity	NPC160697
0.8788	High Similarity	NPC209199
0.8788	High Similarity	NPC141023
0.8788	High Similarity	NPC125649
0.878	High Similarity	NPC474214
0.8779	High Similarity	NPC106739
0.877	High Similarity	NPC81067
0.877	High Similarity	NPC9341
0.8769	High Similarity	NPC275950
0.876	High Similarity	NPC23012
0.876	High Similarity	NPC470084
0.875	High Similarity	NPC191037
0.875	High Similarity	NPC17837
0.875	High Similarity	NPC58607
0.875	High Similarity	NPC274356
0.875	High Similarity	NPC304630
0.875	High Similarity	NPC178284
0.8741	High Similarity	NPC308768
0.8741	High Similarity	NPC12668
0.8731	High Similarity	NPC242715
0.8731	High Similarity	NPC56329
0.8722	High Similarity	NPC241241
0.8712	High Similarity	NPC169973
0.871	High Similarity	NPC474320
0.8702	High Similarity	NPC476345
0.8702	High Similarity	NPC7171
0.8702	High Similarity	NPC27843
0.8702	High Similarity	NPC115207
0.8702	High Similarity	NPC158079
0.8702	High Similarity	NPC161557
0.8702	High Similarity	NPC40432
0.8702	High Similarity	NPC228346
0.8692	High Similarity	NPC476968
0.8692	High Similarity	NPC86030
0.8692	High Similarity	NPC5851
0.8692	High Similarity	NPC170844
0.8689	High Similarity	NPC47194
0.8682	High Similarity	NPC183181
0.8682	High Similarity	NPC111247
0.8682	High Similarity	NPC319625
0.8682	High Similarity	NPC163332
0.8682	High Similarity	NPC292056
0.8682	High Similarity	NPC147821
0.8682	High Similarity	NPC41706
0.8682	High Similarity	NPC127587
0.8682	High Similarity	NPC118787
0.8678	High Similarity	NPC165106
0.8672	High Similarity	NPC194519
0.8672	High Similarity	NPC17348
0.8667	High Similarity	NPC243759
0.8667	High Similarity	NPC105847
0.8667	High Similarity	NPC218131
0.8667	High Similarity	NPC132804
0.8667	High Similarity	NPC275061
0.8667	High Similarity	NPC220344
0.8667	High Similarity	NPC243996
0.8667	High Similarity	NPC132723
0.8667	High Similarity	NPC76032
0.8657	High Similarity	NPC54743
0.8657	High Similarity	NPC29799
0.8657	High Similarity	NPC263367
0.8657	High Similarity	NPC209985
0.8657	High Similarity	NPC30632
0.8657	High Similarity	NPC205442
0.8657	High Similarity	NPC177160
0.8657	High Similarity	NPC10737
0.8657	High Similarity	NPC156502
0.8657	High Similarity	NPC477939
0.8647	High Similarity	NPC187616
0.8647	High Similarity	NPC287745
0.8647	High Similarity	NPC193026
0.8647	High Similarity	NPC49603
0.8647	High Similarity	NPC478085
0.864	High Similarity	NPC103916
0.8636	High Similarity	NPC181049
0.8636	High Similarity	NPC303144
0.8636	High Similarity	NPC201587
0.8636	High Similarity	NPC73656
0.8636	High Similarity	NPC207400
0.8636	High Similarity	NPC253105
0.8636	High Similarity	NPC189482
0.8636	High Similarity	NPC471505
0.8633	High Similarity	NPC112251
0.8626	High Similarity	NPC126836
0.8615	High Similarity	NPC206615
0.8615	High Similarity	NPC186843
0.8615	High Similarity	NPC470213
0.8615	High Similarity	NPC98631
0.8615	High Similarity	NPC72529
0.8613	High Similarity	NPC175838

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC307050 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	252
0.1-0.2	871
0.2-0.3	1335
0.3-0.4	2529
0.4-0.5	2112
0.5-0.6	1102
0.6-0.7	726
0.7-0.8	219
0.8-0.85	10
0.85-0.9	3
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.907	High Similarity	NPD3619	Clinical (unspecified phase)
0.907	High Similarity	NPD3620	Phase 2
0.8692	High Similarity	NPD3027	Phase 3
0.8678	High Similarity	NPD5283	Phase 1
0.8512	High Similarity	NPD228	Approved
0.8347	Intermediate Similarity	NPD3022	Approved
0.8347	Intermediate Similarity	NPD3021	Approved
0.8231	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.8231	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.8222	Intermediate Similarity	NPD4060	Phase 1
0.8088	Intermediate Similarity	NPD1613	Approved
0.8088	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8029	Intermediate Similarity	NPD5735	Approved
0.8029	Intermediate Similarity	NPD3657	Discovery
0.8014	Intermediate Similarity	NPD6674	Discontinued
0.797	Intermediate Similarity	NPD3094	Phase 2
0.7939	Intermediate Similarity	NPD3092	Approved
0.7926	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD4624	Approved
0.7907	Intermediate Similarity	NPD3091	Approved
0.7852	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD37	Approved
0.7829	Intermediate Similarity	NPD6234	Discontinued
0.7826	Intermediate Similarity	NPD4140	Approved
0.7823	Intermediate Similarity	NPD2684	Approved
0.782	Intermediate Similarity	NPD5327	Phase 3
0.7812	Intermediate Similarity	NPD7157	Approved
0.781	Intermediate Similarity	NPD5109	Approved
0.781	Intermediate Similarity	NPD5111	Phase 2
0.781	Intermediate Similarity	NPD5110	Phase 2
0.7803	Intermediate Similarity	NPD3705	Approved
0.7778	Intermediate Similarity	NPD5241	Discontinued
0.7762	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7721	Intermediate Similarity	NPD2861	Phase 2
0.7717	Intermediate Similarity	NPD7843	Approved
0.771	Intermediate Similarity	NPD1357	Approved
0.7697	Intermediate Similarity	NPD4966	Approved
0.7697	Intermediate Similarity	NPD4965	Approved
0.7697	Intermediate Similarity	NPD4967	Phase 2
0.7692	Intermediate Similarity	NPD5536	Phase 2
0.7681	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7664	Intermediate Similarity	NPD4908	Phase 1
0.7652	Intermediate Similarity	NPD3095	Discontinued
0.7652	Intermediate Similarity	NPD6516	Phase 2
0.7652	Intermediate Similarity	NPD5846	Approved
0.7652	Intermediate Similarity	NPD4626	Approved
0.7647	Intermediate Similarity	NPD6584	Phase 3
0.763	Intermediate Similarity	NPD1283	Approved
0.7609	Intermediate Similarity	NPD7095	Approved
0.7603	Intermediate Similarity	NPD3020	Approved
0.7595	Intermediate Similarity	NPD7228	Approved
0.7589	Intermediate Similarity	NPD6353	Approved
0.7589	Intermediate Similarity	NPD4097	Suspended
0.7586	Intermediate Similarity	NPD6331	Phase 2
0.7586	Intermediate Similarity	NPD8166	Discontinued
0.7576	Intermediate Similarity	NPD1651	Approved
0.7569	Intermediate Similarity	NPD7037	Approved
0.7532	Intermediate Similarity	NPD7831	Phase 2
0.7532	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD7833	Phase 2
0.7517	Intermediate Similarity	NPD3060	Approved
0.7517	Intermediate Similarity	NPD5177	Phase 3
0.75	Intermediate Similarity	NPD5763	Approved
0.75	Intermediate Similarity	NPD2674	Phase 3
0.75	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5762	Approved
0.7482	Intermediate Similarity	NPD4625	Phase 3
0.7481	Intermediate Similarity	NPD2232	Approved
0.7481	Intermediate Similarity	NPD2230	Approved
0.7481	Intermediate Similarity	NPD2233	Approved
0.748	Intermediate Similarity	NPD5451	Approved
0.7466	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD4110	Phase 3
0.7465	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD1558	Phase 1
0.7447	Intermediate Similarity	NPD2979	Phase 3
0.7444	Intermediate Similarity	NPD5691	Approved
0.7442	Intermediate Similarity	NPD7635	Approved
0.7432	Intermediate Similarity	NPD7041	Phase 2
0.7432	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD3145	Approved
0.7429	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD3144	Approved
0.7426	Intermediate Similarity	NPD1669	Approved
0.7426	Intermediate Similarity	NPD6583	Phase 3
0.7426	Intermediate Similarity	NPD2983	Phase 2
0.7426	Intermediate Similarity	NPD6582	Phase 2
0.7426	Intermediate Similarity	NPD2982	Phase 2
0.7413	Intermediate Similarity	NPD4536	Approved
0.7413	Intermediate Similarity	NPD4538	Approved
0.7413	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD1281	Approved
0.7407	Intermediate Similarity	NPD1610	Phase 2
0.7405	Intermediate Similarity	NPD6671	Approved
0.7391	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7388	Intermediate Similarity	NPD3019	Approved
0.7388	Intermediate Similarity	NPD4059	Approved
0.7383	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD968	Approved
0.7379	Intermediate Similarity	NPD7266	Discontinued
0.7372	Intermediate Similarity	NPD8651	Approved
0.7361	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD4108	Discontinued
0.7358	Intermediate Similarity	NPD2489	Approved
0.7358	Intermediate Similarity	NPD27	Approved
0.7355	Intermediate Similarity	NPD2859	Approved
0.7355	Intermediate Similarity	NPD2860	Approved
0.7353	Intermediate Similarity	NPD2981	Phase 2
0.7347	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD6232	Discontinued
0.7338	Intermediate Similarity	NPD3018	Phase 2
0.7338	Intermediate Similarity	NPD9494	Approved
0.7338	Intermediate Similarity	NPD5736	Approved
0.7329	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD2238	Phase 2
0.7324	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7323	Intermediate Similarity	NPD2342	Discontinued
0.7315	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7313	Intermediate Similarity	NPD4093	Discontinued
0.7312	Intermediate Similarity	NPD7473	Discontinued
0.731	Intermediate Similarity	NPD2438	Suspended
0.7308	Intermediate Similarity	NPD5535	Approved
0.7305	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD6798	Discontinued
0.7303	Intermediate Similarity	NPD4005	Discontinued
0.7297	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD6896	Approved
0.7292	Intermediate Similarity	NPD6895	Approved
0.7286	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD4162	Approved
0.7278	Intermediate Similarity	NPD8127	Discontinued
0.7278	Intermediate Similarity	NPD7199	Phase 2
0.7273	Intermediate Similarity	NPD2933	Approved
0.7273	Intermediate Similarity	NPD1934	Approved
0.7273	Intermediate Similarity	NPD9296	Approved
0.7273	Intermediate Similarity	NPD6355	Discontinued
0.7273	Intermediate Similarity	NPD2934	Approved
0.7267	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7259	Intermediate Similarity	NPD2668	Approved
0.7259	Intermediate Similarity	NPD2667	Approved
0.7259	Intermediate Similarity	NPD2932	Approved
0.7255	Intermediate Similarity	NPD7028	Phase 2
0.7254	Intermediate Similarity	NPD6233	Phase 2
0.7252	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD5588	Approved
0.7241	Intermediate Similarity	NPD5960	Phase 3
0.7233	Intermediate Similarity	NPD3051	Approved
0.7226	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD2977	Approved
0.7226	Intermediate Similarity	NPD2235	Phase 2
0.7226	Intermediate Similarity	NPD5929	Approved
0.7226	Intermediate Similarity	NPD2978	Approved
0.7226	Intermediate Similarity	NPD2231	Phase 2
0.7222	Intermediate Similarity	NPD5844	Phase 1
0.7219	Intermediate Similarity	NPD6273	Approved
0.7218	Intermediate Similarity	NPD7340	Approved
0.7192	Intermediate Similarity	NPD2161	Phase 2
0.7188	Intermediate Similarity	NPD290	Approved
0.7188	Intermediate Similarity	NPD2970	Approved
0.7188	Intermediate Similarity	NPD2969	Approved
0.7183	Intermediate Similarity	NPD5718	Phase 2
0.7181	Intermediate Similarity	NPD2677	Approved
0.7174	Intermediate Similarity	NPD4749	Approved
0.7172	Intermediate Similarity	NPD7097	Phase 1
0.7162	Intermediate Similarity	NPD4236	Phase 3
0.7162	Intermediate Similarity	NPD4237	Approved
0.7153	Intermediate Similarity	NPD1611	Approved
0.7152	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6166	Phase 2
0.7143	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD709	Approved
0.7133	Intermediate Similarity	NPD8032	Phase 2
0.7133	Intermediate Similarity	NPD6663	Approved
0.7132	Intermediate Similarity	NPD5125	Phase 3
0.7132	Intermediate Similarity	NPD5126	Approved
0.7132	Intermediate Similarity	NPD2286	Discontinued
0.7126	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD6696	Suspended
0.7122	Intermediate Similarity	NPD2922	Phase 1
0.7121	Intermediate Similarity	NPD1398	Phase 1
0.7115	Intermediate Similarity	NPD2801	Approved
0.7115	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD4628	Phase 3
0.7114	Intermediate Similarity	NPD4535	Phase 3
0.7114	Intermediate Similarity	NPD7003	Approved
0.7111	Intermediate Similarity	NPD1548	Phase 1
0.7105	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD52	Approved
0.7105	Intermediate Similarity	NPD7526	Approved
0.7103	Intermediate Similarity	NPD6653	Approved
0.7101	Intermediate Similarity	NPD1840	Phase 2
0.7095	Intermediate Similarity	NPD2808	Discontinued
0.7091	Intermediate Similarity	NPD7240	Approved
0.7083	Intermediate Similarity	NPD3109	Approved
0.7083	Intermediate Similarity	NPD4663	Approved
0.7083	Intermediate Similarity	NPD3110	Approved

Structure

CID307050 OpenBabel06191716112D 26 28 0 0 1 0 0 0 0 0999 V2000 -6.0622 2.5000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 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 -4.3301 1.5000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 1 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 -2.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 11 2 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 19 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 12 14 1 0 0 0 0 13 9 1 6 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 15 10 1 1 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 11 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	160521
ChEMBL	CHEMBL399512
ZINC

Physicochemical Properties

Molecular Weight:	360.16
ALogP:	-2.2141
MLogP:	3
XLogP:	1.061
# Rotatable Bonds:	11
Polar Surface Area:	99.38
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	26

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