NPASS Natural Product

Natural Product: NPC221134

Natural Product ID:	NPC221134
Common Name:	Clovanemagnolol
IUPAC Name:	(3S,3aS,6R,7R,9aS)-3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-1,1,7-trimethyl-3,4,5,6,8,9,9a,10-octahydro-2H-tricyclo[6.3.1.0^{1,5}]dodecan-6-ol
Synonyms:	Clovanemagnolol
Molecular Formula:	C33H42O3
Standard InCHIKey:	YVMBMEXRHOXCPM-IKQHHCORSA-N
Standard InCHI:	InChI=1S/C33H42O3/c1-6-8-22-10-12-26(34)24(18-22)25-19-23(9-7-2)11-13-27(25)36-30-20-31(3,4)28-14-16-32(5)21-33(28,30)17-15-29(32)35/h6-7,10-13,18-19,28-30,34-35H,1-2,8-9,14-17,20-21H2,3-5H3/t28-,29+,30-,32+,33-/m0/s1
Canonical SMILES:	C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O[C@H]1CC([C@H]2[C@]31CC[C@H]([C@](C3)(C)CC2)O)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO15405	Suaeda maritima	Species	Chenopodiaceae	Eukaryota	UNPD*
NPO13745	Gynoxys verrucosa	Species	Asteraceae	Eukaryota	UNPD*
NPO14455	Triunia erythrocarpa	Species	Proteaceae	Eukaryota	UNPD*
NPO9133	Lathyrus latifolius	Species	Fabaceae	Eukaryota	UNPD*
NPO9538	Pterocarpus erinaceus	Species	Fabaceae	Eukaryota	UNPD*
NPO7844	Fritillaria hupehensis	Species	Liliaceae	Eukaryota	UNPD*
NPO13353	Sedum sarmentosum	Species	Crassulaceae	Eukaryota	UNPD*
NPO13228	Farfugium japonicum	Species	Asteraceae	Eukaryota	UNPD*
NPO15514	Pedicularis rex	Species	Orobanchaceae	Eukaryota	UNPD*
NPO12483	Holarrhena floribunda	Species	Apocynaceae	Eukaryota	UNPD*
NPO7009	Callyspongia spinosissima	Species	Callyspongiidae	Eukaryota	UNPD*
NPO2070	Thioalkalivibrio versutus	Species	Ectothiorhodospiraceae	Bacteria	UNPD*
NPO8721	Parectatosoma mocquerysi	Species	Anisacanthidae	Eukaryota	UNPD*
NPO11592	Cuphea hyssopifolia	Species	Lythraceae	Eukaryota	UNPD*
NPO17358	Sorbus torminalis	Species	Rosaceae	Eukaryota	UNPD*
NPO13617	Eria rigida	Species	Orchidaceae	Eukaryota	UNPD*
NPO15299	Sandoricum koetjape	Species	Meliaceae	Eukaryota	UNPD*
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	UNPD*
NPO10048	Pyrus bourgaeana	Species	Rosaceae	Eukaryota	UNPD*
NPO2568	Posidonia oceanica	Species	Posidoniaceae	Eukaryota	UNPD*
NPO6698	Euphorbia pithyusa	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO3482	Alpinia flabellata	Species	Zingiberaceae	Eukaryota	UNPD*
NPO8583	Angelica japonica	Species	Apiaceae	Eukaryota	UNPD*
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	UNPD*
NPO10532	Pinus edulis	Species	Pinaceae	Eukaryota	UNPD*
NPO10905	Baccharis truncata	Species	Asteraceae	Eukaryota	UNPD*
NPO12018	Alternaria bataticola	Species	Pleosporaceae	Eukaryota	UNPD*
NPO17166	Euphorbia palustris	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO14329	Sigillina signifera	Species	Polycitoridae	Eukaryota	UNPD*
NPO5998	Echinoclathria subhispida	Species	Microcionidae	Eukaryota	UNPD*
NPO13018	Thelephora aurantiotincta	Species	Thelephoraceae	Eukaryota	UNPD*
NPO15190	Chloranthus fortunei	Species	Chloranthaceae	Eukaryota	UNPD*
NPO15992	Hypogymnia vittata	Species	Parmeliaceae	Eukaryota	UNPD*
NPO2043	Pseudocyphellaria coronata	Species	Lobariaceae	Eukaryota	UNPD*
NPO11246	Ononis viscosa	Species	Fabaceae	Eukaryota	UNPD*
NPO25118	Centaurea benedicta	Species	Asteraceae	Eukaryota	UNPD*
NPO27148	Chuquiraga erinacea	Species	Asteraceae	Eukaryota	UNPD*
NPO13465	Salvia broussonetii	Species	Lamiaceae	Eukaryota	UNPD*
NPO2680	Holothuria squamifera	Species	Holothuriidae	Eukaryota	UNPD*
NPO4282	Fouquieria diguetii	Species	Fouquieriaceae	Eukaryota	UNPD*
NPO273	Phyllobates bicolor	Species	Dendrobatidae	Eukaryota	UNPD*
NPO18026	Bipolaris sacchari	Species	Pleosporaceae	Eukaryota	UNPD*
NPO14194	Mamestra brassicae	Species	Noctuidae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Others	7

Activity Type	# Activity
Individual Protein	1
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1722	Individual Protein	Choline acetylase	Rattus norvegicus	Activity	=	142	%	21757342
NPT2	Others	Unspecified		Activity	=	62.8	%	21757342
NPT2	Others	Unspecified		Activity	=	26.5	%	21757342
NPT2	Others	Unspecified		Activity	=	-83.9	%	21757342
NPT2	Others	Unspecified		Activity	=	44.2	%	21757342
NPT2	Others	Unspecified		Activity	=	22.7	%	21757342
NPT2	Others	Unspecified		Activity	=	-80.7	%	21757342

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 NPC221134 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	293
0.1-0.2	1195
0.2-0.3	2069
0.3-0.4	4689
0.4-0.5	7703
0.5-0.6	4414
0.6-0.7	8108
0.7-0.8	2281
0.8-0.85	132
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8657	High Similarity	NPC81641
0.8633	High Similarity	NPC184269
0.8623	High Similarity	NPC85595
0.8613	High Similarity	NPC196193
0.8571	High Similarity	NPC150026
0.8489	Intermediate Similarity	NPC289624
0.8489	Intermediate Similarity	NPC27578
0.8472	Intermediate Similarity	NPC186033
0.8429	Intermediate Similarity	NPC211352
0.8417	Intermediate Similarity	NPC153019
0.8394	Intermediate Similarity	NPC186889
0.838	Intermediate Similarity	NPC471522
0.8322	Intermediate Similarity	NPC470308
0.8322	Intermediate Similarity	NPC470307
0.8286	Intermediate Similarity	NPC300875
0.8286	Intermediate Similarity	NPC129784
0.8286	Intermediate Similarity	NPC207892
0.8286	Intermediate Similarity	NPC17343
0.8286	Intermediate Similarity	NPC12875
0.8286	Intermediate Similarity	NPC228369
0.8286	Intermediate Similarity	NPC129106
0.8286	Intermediate Similarity	NPC476166
0.8286	Intermediate Similarity	NPC268917
0.8286	Intermediate Similarity	NPC280653
0.8286	Intermediate Similarity	NPC271945
0.8286	Intermediate Similarity	NPC118114
0.8286	Intermediate Similarity	NPC181497
0.8286	Intermediate Similarity	NPC196765
0.8286	Intermediate Similarity	NPC206224
0.8286	Intermediate Similarity	NPC164574
0.8286	Intermediate Similarity	NPC236014
0.8286	Intermediate Similarity	NPC150011
0.8278	Intermediate Similarity	NPC120633
0.8278	Intermediate Similarity	NPC473018
0.8273	Intermediate Similarity	NPC93962
0.8267	Intermediate Similarity	NPC218801
0.8239	Intermediate Similarity	NPC223008
0.8239	Intermediate Similarity	NPC198154
0.8239	Intermediate Similarity	NPC296915
0.8239	Intermediate Similarity	NPC225696
0.8239	Intermediate Similarity	NPC115335
0.8239	Intermediate Similarity	NPC97834
0.8227	Intermediate Similarity	NPC13005
0.8214	Intermediate Similarity	NPC470225
0.8214	Intermediate Similarity	NPC27187
0.8212	Intermediate Similarity	NPC302915
0.8201	Intermediate Similarity	NPC53986
0.8201	Intermediate Similarity	NPC274717
0.8201	Intermediate Similarity	NPC47288
0.8201	Intermediate Similarity	NPC471064
0.8201	Intermediate Similarity	NPC38664
0.82	Intermediate Similarity	NPC107862
0.82	Intermediate Similarity	NPC180605
0.82	Intermediate Similarity	NPC177172
0.82	Intermediate Similarity	NPC122980
0.82	Intermediate Similarity	NPC148516
0.8182	Intermediate Similarity	NPC125579
0.8163	Intermediate Similarity	NPC184607
0.8158	Intermediate Similarity	NPC157783
0.8156	Intermediate Similarity	NPC211413
0.8156	Intermediate Similarity	NPC68205
0.8156	Intermediate Similarity	NPC164804
0.8156	Intermediate Similarity	NPC293203
0.8156	Intermediate Similarity	NPC118683
0.8156	Intermediate Similarity	NPC244888
0.8148	Intermediate Similarity	NPC328504
0.8146	Intermediate Similarity	NPC158784
0.8138	Intermediate Similarity	NPC475836
0.8133	Intermediate Similarity	NPC212142
0.8125	Intermediate Similarity	NPC141717
0.8121	Intermediate Similarity	NPC14468
0.8121	Intermediate Similarity	NPC471608
0.8112	Intermediate Similarity	NPC476615
0.8112	Intermediate Similarity	NPC476616
0.8112	Intermediate Similarity	NPC473107
0.8112	Intermediate Similarity	NPC476617
0.8095	Intermediate Similarity	NPC470937
0.8092	Intermediate Similarity	NPC2745
0.8092	Intermediate Similarity	NPC233886
0.8092	Intermediate Similarity	NPC157081
0.8092	Intermediate Similarity	NPC224528
0.8092	Intermediate Similarity	NPC105073
0.8082	Intermediate Similarity	NPC473049
0.8082	Intermediate Similarity	NPC174787
0.8082	Intermediate Similarity	NPC164743
0.8082	Intermediate Similarity	NPC472794
0.8082	Intermediate Similarity	NPC182509
0.8082	Intermediate Similarity	NPC213607
0.8074	Intermediate Similarity	NPC135467
0.8074	Intermediate Similarity	NPC68339
0.8074	Intermediate Similarity	NPC260832
0.8071	Intermediate Similarity	NPC39064
0.8071	Intermediate Similarity	NPC47283
0.8058	Intermediate Similarity	NPC50315
0.8058	Intermediate Similarity	NPC276212
0.8058	Intermediate Similarity	NPC26879
0.8058	Intermediate Similarity	NPC283049
0.8058	Intermediate Similarity	NPC230479
0.8056	Intermediate Similarity	NPC11727
0.8056	Intermediate Similarity	NPC15109
0.8043	Intermediate Similarity	NPC248557
0.8043	Intermediate Similarity	NPC134195
0.8043	Intermediate Similarity	NPC86502
0.8043	Intermediate Similarity	NPC197351
0.8043	Intermediate Similarity	NPC106914
0.8043	Intermediate Similarity	NPC246648
0.8042	Intermediate Similarity	NPC85435
0.8042	Intermediate Similarity	NPC77196
0.8042	Intermediate Similarity	NPC26394
0.8039	Intermediate Similarity	NPC325860
0.8029	Intermediate Similarity	NPC152946
0.8028	Intermediate Similarity	NPC282508
0.8028	Intermediate Similarity	NPC103799
0.8027	Intermediate Similarity	NPC100482
0.8027	Intermediate Similarity	NPC472791
0.8027	Intermediate Similarity	NPC277331
0.8027	Intermediate Similarity	NPC472792
0.8027	Intermediate Similarity	NPC5155
0.8027	Intermediate Similarity	NPC470372
0.8026	Intermediate Similarity	NPC195561
0.8014	Intermediate Similarity	NPC134360
0.8014	Intermediate Similarity	NPC260842
0.8013	Intermediate Similarity	NPC95990
0.8	Intermediate Similarity	NPC29799
0.8	Intermediate Similarity	NPC18189
0.8	Intermediate Similarity	NPC10737
0.8	Intermediate Similarity	NPC262585
0.8	Intermediate Similarity	NPC54743
0.8	Intermediate Similarity	NPC471077
0.8	Intermediate Similarity	NPC149796
0.8	Intermediate Similarity	NPC177160
0.8	Intermediate Similarity	NPC20829
0.8	Intermediate Similarity	NPC263367
0.8	Intermediate Similarity	NPC68292
0.8	Intermediate Similarity	NPC477939
0.8	Intermediate Similarity	NPC156502
0.8	Intermediate Similarity	NPC209985
0.7987	Intermediate Similarity	NPC473845
0.7987	Intermediate Similarity	NPC475492
0.7986	Intermediate Similarity	NPC49603
0.7986	Intermediate Similarity	NPC17809
0.7986	Intermediate Similarity	NPC188022
0.7986	Intermediate Similarity	NPC285040
0.7986	Intermediate Similarity	NPC124030
0.7986	Intermediate Similarity	NPC103420
0.7986	Intermediate Similarity	NPC76119
0.7986	Intermediate Similarity	NPC102540
0.7986	Intermediate Similarity	NPC124085
0.7986	Intermediate Similarity	NPC11266
0.7986	Intermediate Similarity	NPC133407
0.7986	Intermediate Similarity	NPC193026
0.7986	Intermediate Similarity	NPC187616
0.7986	Intermediate Similarity	NPC117048
0.7986	Intermediate Similarity	NPC4286
0.7986	Intermediate Similarity	NPC28476
0.7972	Intermediate Similarity	NPC230219
0.7972	Intermediate Similarity	NPC321502
0.7959	Intermediate Similarity	NPC273623
0.7958	Intermediate Similarity	NPC249425
0.7955	Intermediate Similarity	NPC35344
0.7955	Intermediate Similarity	NPC141003
0.7947	Intermediate Similarity	NPC174251
0.7947	Intermediate Similarity	NPC6702
0.7947	Intermediate Similarity	NPC153182
0.7947	Intermediate Similarity	NPC112819
0.7947	Intermediate Similarity	NPC133209
0.7947	Intermediate Similarity	NPC111134
0.7945	Intermediate Similarity	NPC472646
0.7945	Intermediate Similarity	NPC474687
0.7945	Intermediate Similarity	NPC71465
0.7943	Intermediate Similarity	NPC223912
0.7933	Intermediate Similarity	NPC472457
0.7933	Intermediate Similarity	NPC90645
0.7933	Intermediate Similarity	NPC181615
0.7931	Intermediate Similarity	NPC258780
0.7931	Intermediate Similarity	NPC93783
0.7931	Intermediate Similarity	NPC79957
0.7931	Intermediate Similarity	NPC137580
0.7929	Intermediate Similarity	NPC471215
0.7929	Intermediate Similarity	NPC170485
0.7929	Intermediate Similarity	NPC262573
0.7929	Intermediate Similarity	NPC470724
0.7926	Intermediate Similarity	NPC48342
0.7926	Intermediate Similarity	NPC469609
0.7926	Intermediate Similarity	NPC164649
0.7917	Intermediate Similarity	NPC227719
0.7917	Intermediate Similarity	NPC469610
0.7917	Intermediate Similarity	NPC92805
0.7908	Intermediate Similarity	NPC477612
0.7902	Intermediate Similarity	NPC473309
0.7902	Intermediate Similarity	NPC238168
0.7902	Intermediate Similarity	NPC237424
0.7902	Intermediate Similarity	NPC160623
0.7902	Intermediate Similarity	NPC472590
0.7902	Intermediate Similarity	NPC471517
0.7902	Intermediate Similarity	NPC8899
0.7902	Intermediate Similarity	NPC162801
0.7899	Intermediate Similarity	NPC36016
0.7899	Intermediate Similarity	NPC174977
0.7899	Intermediate Similarity	NPC100099

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC221134 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	295
0.1-0.2	930
0.2-0.3	1355
0.3-0.4	2522
0.4-0.5	2123
0.5-0.6	1161
0.6-0.7	658
0.7-0.8	110
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8429	Intermediate Similarity	NPD5735	Approved
0.8394	Intermediate Similarity	NPD2861	Phase 2
0.837	Intermediate Similarity	NPD5327	Phase 3
0.8239	Intermediate Similarity	NPD6353	Approved
0.8227	Intermediate Similarity	NPD4140	Approved
0.8214	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8071	Intermediate Similarity	NPD4908	Phase 1
0.7972	Intermediate Similarity	NPD3620	Phase 2
0.7972	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD4624	Approved
0.7926	Intermediate Similarity	NPD3091	Approved
0.7914	Intermediate Similarity	NPD8651	Approved
0.7891	Intermediate Similarity	NPD5762	Approved
0.7891	Intermediate Similarity	NPD5763	Approved
0.7832	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD6273	Approved
0.7826	Intermediate Similarity	NPD1610	Phase 2
0.7826	Intermediate Similarity	NPD3092	Approved
0.7794	Intermediate Similarity	NPD7741	Discontinued
0.7786	Intermediate Similarity	NPD6696	Suspended
0.7762	Intermediate Similarity	NPD4625	Phase 3
0.773	Intermediate Similarity	NPD3094	Phase 2
0.7667	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD8127	Discontinued
0.7622	Intermediate Similarity	NPD5736	Approved
0.7554	Intermediate Similarity	NPD3095	Discontinued
0.7552	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7536	Intermediate Similarity	NPD1548	Phase 1
0.7533	Intermediate Similarity	NPD6005	Phase 3
0.7533	Intermediate Similarity	NPD6002	Phase 3
0.7533	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD6004	Phase 3
0.7483	Intermediate Similarity	NPD4060	Phase 1
0.7465	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD7831	Phase 2
0.7453	Intermediate Similarity	NPD7833	Phase 2
0.7453	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7445	Intermediate Similarity	NPD7157	Approved
0.7434	Intermediate Similarity	NPD6674	Discontinued
0.7429	Intermediate Similarity	NPD4059	Approved
0.7415	Intermediate Similarity	NPD6663	Approved
0.7415	Intermediate Similarity	NPD8032	Phase 2
0.7386	Intermediate Similarity	NPD7003	Approved
0.7383	Intermediate Similarity	NPD4097	Suspended
0.7375	Intermediate Similarity	NPD8455	Phase 2
0.7368	Intermediate Similarity	NPD7037	Approved
0.7365	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD1613	Approved
0.7343	Intermediate Similarity	NPD4749	Approved
0.7329	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD6671	Approved
0.7315	Intermediate Similarity	NPD6355	Discontinued
0.729	Intermediate Similarity	NPD6666	Approved
0.729	Intermediate Similarity	NPD6667	Approved
0.7284	Intermediate Similarity	NPD7768	Phase 2
0.7267	Intermediate Similarity	NPD2157	Approved
0.7237	Intermediate Similarity	NPD6099	Approved
0.7237	Intermediate Similarity	NPD6100	Approved
0.723	Intermediate Similarity	NPD7294	Phase 1
0.723	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD7843	Approved
0.7222	Intermediate Similarity	NPD6583	Phase 3
0.7222	Intermediate Similarity	NPD6582	Phase 2
0.7219	Intermediate Similarity	NPD4536	Approved
0.7219	Intermediate Similarity	NPD4538	Approved
0.7219	Intermediate Similarity	NPD7097	Phase 1
0.7219	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD5124	Phase 1
0.72	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD3657	Discovery
0.7192	Intermediate Similarity	NPD6584	Phase 3
0.7185	Intermediate Similarity	NPD2684	Approved
0.7171	Intermediate Similarity	NPD5588	Approved
0.7171	Intermediate Similarity	NPD7742	Approved
0.7171	Intermediate Similarity	NPD7743	Approved
0.7171	Intermediate Similarity	NPD7033	Discontinued
0.7164	Intermediate Similarity	NPD968	Approved
0.7162	Intermediate Similarity	NPD3027	Phase 3
0.7161	Intermediate Similarity	NPD4628	Phase 3
0.7161	Intermediate Similarity	NPD3892	Phase 2
0.716	Intermediate Similarity	NPD5761	Phase 2
0.716	Intermediate Similarity	NPD5760	Phase 2
0.7143	Intermediate Similarity	NPD7340	Approved
0.7134	Intermediate Similarity	NPD7041	Phase 2
0.7134	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD6959	Discontinued
0.7107	Intermediate Similarity	NPD5699	Approved
0.7101	Intermediate Similarity	NPD7635	Approved
0.7097	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD7447	Phase 1
0.7073	Intermediate Similarity	NPD7773	Phase 2
0.707	Intermediate Similarity	NPD5058	Phase 3
0.7066	Intermediate Similarity	NPD3051	Approved
0.7063	Intermediate Similarity	NPD3019	Approved
0.7063	Intermediate Similarity	NPD4626	Approved
0.7063	Intermediate Similarity	NPD5846	Approved
0.7063	Intermediate Similarity	NPD6516	Phase 2
0.7059	Intermediate Similarity	NPD5960	Phase 3
0.7051	Intermediate Similarity	NPD7466	Approved
0.7047	Intermediate Similarity	NPD7095	Approved
0.7039	Intermediate Similarity	NPD6653	Approved
0.7027	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD7213	Phase 3
0.7025	Intermediate Similarity	NPD7212	Phase 2
0.7024	Intermediate Similarity	NPD2970	Approved
0.7024	Intermediate Similarity	NPD2969	Approved
0.702	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD2238	Phase 2
0.7019	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD7458	Discontinued
0.7007	Intermediate Similarity	NPD6362	Approved
0.7	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6798	Discontinued
0.6993	Remote Similarity	NPD5691	Approved
0.6985	Remote Similarity	NPD290	Approved
0.6982	Remote Similarity	NPD27	Approved
0.6982	Remote Similarity	NPD2489	Approved
0.6981	Remote Similarity	NPD7020	Approved
0.6981	Remote Similarity	NPD7019	Approved
0.6981	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD5535	Approved
0.697	Remote Similarity	NPD3020	Approved
0.6966	Remote Similarity	NPD1091	Approved
0.6966	Remote Similarity	NPD1611	Approved
0.6964	Remote Similarity	NPD7229	Phase 3
0.6962	Remote Similarity	NPD6815	Approved
0.6959	Remote Similarity	NPD5844	Phase 1
0.6959	Remote Similarity	NPD3690	Phase 2
0.6959	Remote Similarity	NPD3691	Phase 2
0.6944	Remote Similarity	NPD2932	Approved
0.6944	Remote Similarity	NPD1778	Approved
0.6943	Remote Similarity	NPD6331	Phase 2
0.6943	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD1283	Approved
0.6933	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD6072	Discontinued
0.6929	Remote Similarity	NPD1398	Phase 1
0.6918	Remote Similarity	NPD2235	Phase 2
0.6918	Remote Similarity	NPD2231	Phase 2
0.6905	Remote Similarity	NPD7199	Phase 2
0.6903	Remote Similarity	NPD4476	Approved
0.6903	Remote Similarity	NPD4477	Approved
0.6899	Remote Similarity	NPD8131	Suspended
0.6899	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD2797	Approved
0.689	Remote Similarity	NPD37	Approved
0.6884	Remote Similarity	NPD5451	Approved
0.6883	Remote Similarity	NPD7119	Phase 2
0.6882	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD3445	Approved
0.6875	Remote Similarity	NPD5585	Approved
0.6875	Remote Similarity	NPD1651	Approved
0.6875	Remote Similarity	NPD6830	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD3443	Approved
0.6875	Remote Similarity	NPD3444	Approved
0.6871	Remote Similarity	NPD4380	Phase 2
0.6867	Remote Similarity	NPD4966	Approved
0.6867	Remote Similarity	NPD4965	Approved
0.6867	Remote Similarity	NPD4967	Phase 2
0.6861	Remote Similarity	NPD2342	Discontinued
0.6859	Remote Similarity	NPD7030	Discontinued
0.6857	Remote Similarity	NPD8312	Approved
0.6857	Remote Similarity	NPD8313	Approved
0.6849	Remote Similarity	NPD422	Phase 1
0.6848	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD7819	Suspended
0.6848	Remote Similarity	NPD5929	Approved
0.6842	Remote Similarity	NPD7265	Discontinued
0.6842	Remote Similarity	NPD7477	Discontinued
0.6839	Remote Similarity	NPD3846	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD3750	Approved
0.6835	Remote Similarity	NPD8166	Discontinued
0.6835	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD4110	Phase 3
0.6835	Remote Similarity	NPD7976	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD6090	Discontinued
0.6828	Remote Similarity	NPD5126	Approved
0.6828	Remote Similarity	NPD5125	Phase 3
0.6824	Remote Similarity	NPD7258	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD3052	Approved
0.6818	Remote Similarity	NPD3054	Approved
0.6815	Remote Similarity	NPD2424	Discontinued
0.6809	Remote Similarity	NPD5283	Phase 1
0.6806	Remote Similarity	NPD6580	Approved
0.6806	Remote Similarity	NPD6581	Approved
0.6803	Remote Similarity	NPD2233	Approved
0.6803	Remote Similarity	NPD2232	Approved
0.6803	Remote Similarity	NPD1608	Approved
0.6803	Remote Similarity	NPD2230	Approved
0.6802	Remote Similarity	NPD7228	Approved
0.6798	Remote Similarity	NPD7906	Approved
0.6797	Remote Similarity	NPD2979	Phase 3
0.6792	Remote Similarity	NPD2677	Approved
0.679	Remote Similarity	NPD7427	Discontinued
0.6786	Remote Similarity	NPD5709	Phase 3

Structure

CID221134 OpenBabel06191716012D 36 40 0 0 1 0 0 0 0 0999 V2000 -0.7037 3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -4.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 4.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 3.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9021 2.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 3.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 -3.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9448 -2.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 3.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -1.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8598 2.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 1.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 1.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -1.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 -0.5229 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 2.3354 0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 3.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0560 1.3403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4342 2.0156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4341 3.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 2.3175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3634 2.3174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3019 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9024 0.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 32 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 34 1 0 0 0 0 27 36 1 0 0 0 0 28 31 1 0 0 0 0 28 33 1 6 0 0 0 29 32 1 6 0 0 0 29 35 1 0 0 0 0 30 33 1 1 0 0 0 30 36 1 0 0 0 0 32 5 1 6 0 0 0 33 17 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10323149
ChEMBL	CHEMBL1818475
ZINC

Physicochemical Properties

Molecular Weight:	486.31
ALogP:	2.1786
MLogP:	4.76
XLogP:	9.594
# Rotatable Bonds:	12
Polar Surface Area:	49.69
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	36

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