NPASS Natural Product

Natural Product: NPC275990

Natural Product ID:	NPC275990
Common Name:	Adenanthin C
IUPAC Name:
Synonyms:	Adenanthin C
Molecular Formula:	C26H36O8
Standard InCHIKey:	QKHLDQYQFFOBAK-VCGKDBAHSA-N
Standard InCHI:	InChI=1S/C26H36O8/c1-12-16-8-17(32-13(2)27)22-25(7)18(24(5,6)19(30)10-20(25)33-14(3)28)9-21(34-15(4)29)26(22,11-16)23(12)31/h16-22,30H,1,8-11H2,2-7H3/t16-,17+,18-,19+,20+,21+,22+,25+,26+/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1C[C@@H]3OC(=O)C)(C)C)O)C(=O)C2=C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12452	Artemisia viridis	Species	Asteraceae	Eukaryota	UNPD*
NPO6287	Cora pavonia	Species	Hygrophoraceae	Eukaryota	UNPD*
NPO10205	Aspergillus puniceus	Species	Aspergillaceae	Eukaryota	UNPD*
NPO11468	Senecio fuchsii	Species	Asteraceae	Eukaryota	UNPD*
NPO1618	Ovidia pillo-pillo	Species	Thymelaeaceae	Eukaryota	UNPD*
NPO7074	Didymeles madagascariensis	Species	Buxaceae	Eukaryota	UNPD*
NPO6720	Rabdosia adenantha	Species	Lamiaceae	Eukaryota	TCMID*
NPO7357	Polypodium fauriei	Species	Polypodiaceae	Eukaryota	UNPD*
NPO6720	Rabdosia adenantha	Species	Lamiaceae	Eukaryota	UNPD*
NPO33364	isodon tenuifolius	Species	Lamiaceae	Eukaryota	PMID[23327668]
NPO12204	Sideritis marmorea	Species	Lamiaceae	Eukaryota	UNPD*
NPO11963	Rhamnus disperma	Species	Rhamnaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	7

Activity Type	# Activity
Cell Line	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	=	3.3	ug/ml	12193013
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	3800	nM	23327668
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	5100	nM	23327668
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	4800	nM	23327668
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	23327668
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	3200	nM	23327668
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	1800	nM	23327668

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 NPC275990 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	166
0.1-0.2	1074
0.2-0.3	3419
0.3-0.4	5708
0.4-0.5	9175
0.5-0.6	4309
0.6-0.7	3987
0.7-0.8	2657
0.8-0.85	198
0.85-0.9	123
0.9-0.95	52
0.95-1	21

Similarity Score	Similarity Level	Natural Product ID
0.9894	High Similarity	NPC46848
0.9691	High Similarity	NPC200957
0.9691	High Similarity	NPC138908
0.9681	High Similarity	NPC38471
0.9681	High Similarity	NPC98837
0.9681	High Similarity	NPC28864
0.9681	High Similarity	NPC471038
0.9681	High Similarity	NPC38296
0.9681	High Similarity	NPC20479
0.9681	High Similarity	NPC162459
0.9592	High Similarity	NPC176949
0.9592	High Similarity	NPC201908
0.9592	High Similarity	NPC166993
0.9583	High Similarity	NPC286519
0.9583	High Similarity	NPC76866
0.9583	High Similarity	NPC214946
0.9583	High Similarity	NPC304832
0.9583	High Similarity	NPC88203
0.9583	High Similarity	NPC148628
0.9583	High Similarity	NPC246736
0.9579	High Similarity	NPC293866
0.9495	High Similarity	NPC273155
0.9485	High Similarity	NPC122811
0.9485	High Similarity	NPC87927
0.9479	High Similarity	NPC236585
0.9479	High Similarity	NPC163963
0.9479	High Similarity	NPC289148
0.9479	High Similarity	NPC52899
0.9474	High Similarity	NPC89099
0.9474	High Similarity	NPC474793
0.9468	High Similarity	NPC29410
0.9468	High Similarity	NPC329910
0.9468	High Similarity	NPC200054
0.9388	High Similarity	NPC301787
0.9375	High Similarity	NPC287676
0.9368	High Similarity	NPC10864
0.9362	High Similarity	NPC470232
0.9362	High Similarity	NPC98639
0.9362	High Similarity	NPC470229
0.93	High Similarity	NPC231278
0.93	High Similarity	NPC112895
0.93	High Similarity	NPC218123
0.9293	High Similarity	NPC295366
0.9293	High Similarity	NPC222833
0.9286	High Similarity	NPC139347
0.9286	High Similarity	NPC209298
0.9286	High Similarity	NPC96217
0.9286	High Similarity	NPC277074
0.9278	High Similarity	NPC252614
0.9271	High Similarity	NPC16911
0.9271	High Similarity	NPC78427
0.9255	High Similarity	NPC470386
0.9255	High Similarity	NPC475118
0.9255	High Similarity	NPC470385
0.9255	High Similarity	NPC47853
0.9192	High Similarity	NPC98603
0.9192	High Similarity	NPC84928
0.9175	High Similarity	NPC470388
0.9149	High Similarity	NPC294263
0.91	High Similarity	NPC37600
0.9091	High Similarity	NPC216114
0.9082	High Similarity	NPC148279
0.9082	High Similarity	NPC121218
0.9082	High Similarity	NPC471790
0.9082	High Similarity	NPC253886
0.9062	High Similarity	NPC13949
0.9062	High Similarity	NPC470387
0.9043	High Similarity	NPC470230
0.9043	High Similarity	NPC250753
0.9043	High Similarity	NPC198242
0.9043	High Similarity	NPC211403
0.902	High Similarity	NPC469983
0.9	High Similarity	NPC47281
0.899	High Similarity	NPC170615
0.898	High Similarity	NPC94906
0.898	High Similarity	NPC293890
0.898	High Similarity	NPC267921
0.8958	High Similarity	NPC210214
0.8932	High Similarity	NPC85391
0.8932	High Similarity	NPC320383
0.8932	High Similarity	NPC474786
0.8932	High Similarity	NPC137104
0.8922	High Similarity	NPC232133
0.8922	High Similarity	NPC63841
0.8911	High Similarity	NPC28791
0.8911	High Similarity	NPC4115
0.8911	High Similarity	NPC50535
0.8889	High Similarity	NPC14634
0.8889	High Similarity	NPC71706
0.8878	High Similarity	NPC472028
0.8878	High Similarity	NPC26270
0.8857	High Similarity	NPC471252
0.8854	High Similarity	NPC29247
0.8854	High Similarity	NPC261333
0.8854	High Similarity	NPC111524
0.8854	High Similarity	NPC101233
0.8854	High Similarity	NPC153775
0.8854	High Similarity	NPC91772
0.8854	High Similarity	NPC129004
0.8854	High Similarity	NPC289539
0.8854	High Similarity	NPC104371
0.8854	High Similarity	NPC215271
0.8854	High Similarity	NPC292374
0.8846	High Similarity	NPC329953
0.8846	High Similarity	NPC470281
0.8835	High Similarity	NPC274827
0.8835	High Similarity	NPC131903
0.883	High Similarity	NPC471043
0.8824	High Similarity	NPC96333
0.8824	High Similarity	NPC186054
0.8824	High Similarity	NPC86852
0.8824	High Similarity	NPC61071
0.8824	High Similarity	NPC88833
0.8824	High Similarity	NPC251824
0.8812	High Similarity	NPC202793
0.8812	High Similarity	NPC13149
0.8812	High Similarity	NPC96268
0.8812	High Similarity	NPC474558
0.88	High Similarity	NPC475803
0.88	High Similarity	NPC124544
0.88	High Similarity	NPC309388
0.8788	High Similarity	NPC180733
0.8788	High Similarity	NPC41971
0.8788	High Similarity	NPC37047
0.8776	High Similarity	NPC253586
0.8776	High Similarity	NPC96839
0.8776	High Similarity	NPC111187
0.8776	High Similarity	NPC190080
0.8763	High Similarity	NPC288906
0.8763	High Similarity	NPC231060
0.8763	High Similarity	NPC263135
0.8763	High Similarity	NPC138245
0.8763	High Similarity	NPC84018
0.8762	High Similarity	NPC474927
0.8762	High Similarity	NPC476964
0.875	High Similarity	NPC471093
0.875	High Similarity	NPC181594
0.875	High Similarity	NPC100908
0.875	High Similarity	NPC144739
0.8738	High Similarity	NPC469984
0.8738	High Similarity	NPC211224
0.8738	High Similarity	NPC473410
0.8738	High Similarity	NPC471094
0.8737	High Similarity	NPC80401
0.8713	High Similarity	NPC470310
0.8713	High Similarity	NPC469985
0.8713	High Similarity	NPC159442
0.87	High Similarity	NPC295276
0.87	High Similarity	NPC75941
0.8673	High Similarity	NPC219353
0.8673	High Similarity	NPC135548
0.8673	High Similarity	NPC264979
0.8667	High Similarity	NPC94650
0.8667	High Similarity	NPC29505
0.8667	High Similarity	NPC213320
0.866	High Similarity	NPC191094
0.866	High Similarity	NPC302008
0.8646	High Similarity	NPC299185
0.8646	High Similarity	NPC476168
0.8641	High Similarity	NPC471474
0.8627	High Similarity	NPC101842
0.8617	High Similarity	NPC259009
0.8617	High Similarity	NPC153604
0.8611	High Similarity	NPC473304
0.86	High Similarity	NPC291785
0.86	High Similarity	NPC127408
0.86	High Similarity	NPC108371
0.8585	High Similarity	NPC473397
0.8571	High Similarity	NPC287354
0.8571	High Similarity	NPC62407
0.8571	High Similarity	NPC49730
0.8571	High Similarity	NPC98069
0.8558	High Similarity	NPC55973
0.8558	High Similarity	NPC469733
0.8558	High Similarity	NPC469729
0.8557	High Similarity	NPC59170
0.8557	High Similarity	NPC244356
0.8557	High Similarity	NPC199543
0.8557	High Similarity	NPC224060
0.8544	High Similarity	NPC130511
0.8544	High Similarity	NPC56656
0.8544	High Similarity	NPC12823
0.8544	High Similarity	NPC307660
0.8544	High Similarity	NPC103172
0.8544	High Similarity	NPC265127
0.8544	High Similarity	NPC164600
0.8542	High Similarity	NPC261994
0.8542	High Similarity	NPC470378
0.8542	High Similarity	NPC180849
0.8542	High Similarity	NPC149761
0.8529	High Similarity	NPC312900
0.8519	High Similarity	NPC88945
0.8515	High Similarity	NPC39683
0.8511	High Similarity	NPC471042
0.8505	High Similarity	NPC52634
0.8505	High Similarity	NPC132668
0.8485	Intermediate Similarity	NPC140242
0.8485	Intermediate Similarity	NPC104568
0.8485	Intermediate Similarity	NPC234564
0.8476	Intermediate Similarity	NPC469744

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC275990 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	164
0.1-0.2	1854
0.2-0.3	3730
0.3-0.4	2169
0.4-0.5	709
0.5-0.6	253
0.6-0.7	166
0.7-0.8	114
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8081	Intermediate Similarity	NPD8035	Phase 2
0.8081	Intermediate Similarity	NPD8034	Phase 2
0.7982	Intermediate Similarity	NPD6649	Approved
0.7982	Intermediate Similarity	NPD6650	Approved
0.7963	Intermediate Similarity	NPD6373	Approved
0.7963	Intermediate Similarity	NPD6372	Approved
0.7895	Intermediate Similarity	NPD6319	Approved
0.787	Intermediate Similarity	NPD6881	Approved
0.787	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD6899	Approved
0.785	Intermediate Similarity	NPD5739	Approved
0.785	Intermediate Similarity	NPD6675	Approved
0.785	Intermediate Similarity	NPD7128	Approved
0.785	Intermediate Similarity	NPD6402	Approved
0.7835	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD5697	Approved
0.7748	Intermediate Similarity	NPD6882	Approved
0.7748	Intermediate Similarity	NPD8297	Approved
0.7727	Intermediate Similarity	NPD7290	Approved
0.7727	Intermediate Similarity	NPD6883	Approved
0.7727	Intermediate Similarity	NPD7102	Approved
0.7706	Intermediate Similarity	NPD7320	Approved
0.7658	Intermediate Similarity	NPD6869	Approved
0.7658	Intermediate Similarity	NPD6847	Approved
0.7658	Intermediate Similarity	NPD8130	Phase 1
0.7658	Intermediate Similarity	NPD6617	Approved
0.7647	Intermediate Similarity	NPD6399	Phase 3
0.7636	Intermediate Similarity	NPD6012	Approved
0.7636	Intermediate Similarity	NPD6014	Approved
0.7636	Intermediate Similarity	NPD6013	Approved
0.7627	Intermediate Similarity	NPD7492	Approved
0.7619	Intermediate Similarity	NPD7638	Approved
0.7615	Intermediate Similarity	NPD5701	Approved
0.7586	Intermediate Similarity	NPD6054	Approved
0.7583	Intermediate Similarity	NPD7736	Approved
0.7563	Intermediate Similarity	NPD6616	Approved
0.7549	Intermediate Similarity	NPD6079	Approved
0.7547	Intermediate Similarity	NPD7640	Approved
0.7547	Intermediate Similarity	NPD7639	Approved
0.7545	Intermediate Similarity	NPD6011	Approved
0.7542	Intermediate Similarity	NPD8328	Phase 3
0.7525	Intermediate Similarity	NPD5328	Approved
0.7524	Intermediate Similarity	NPD7902	Approved
0.7523	Intermediate Similarity	NPD6008	Approved
0.7522	Intermediate Similarity	NPD4632	Approved
0.7521	Intermediate Similarity	NPD7319	Approved
0.75	Intermediate Similarity	NPD7078	Approved
0.7474	Intermediate Similarity	NPD6697	Approved
0.7474	Intermediate Similarity	NPD6115	Approved
0.7474	Intermediate Similarity	NPD6118	Approved
0.7474	Intermediate Similarity	NPD6114	Approved
0.7458	Intermediate Similarity	NPD6370	Approved
0.7436	Intermediate Similarity	NPD6059	Approved
0.7411	Intermediate Similarity	NPD4634	Approved
0.7404	Intermediate Similarity	NPD7748	Approved
0.7383	Intermediate Similarity	NPD5286	Approved
0.7383	Intermediate Similarity	NPD5285	Approved
0.7383	Intermediate Similarity	NPD4696	Approved
0.7379	Intermediate Similarity	NPD7515	Phase 2
0.7373	Intermediate Similarity	NPD6015	Approved
0.7373	Intermediate Similarity	NPD6016	Approved
0.7368	Intermediate Similarity	NPD8133	Approved
0.7368	Intermediate Similarity	NPD6116	Phase 1
0.7358	Intermediate Similarity	NPD4755	Approved
0.7355	Intermediate Similarity	NPD8293	Discontinued
0.7345	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7328	Intermediate Similarity	NPD6009	Approved
0.7328	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7328	Intermediate Similarity	NPD7115	Discovery
0.7311	Intermediate Similarity	NPD5988	Approved
0.7273	Intermediate Similarity	NPD7507	Approved
0.7273	Intermediate Similarity	NPD4788	Approved
0.7264	Intermediate Similarity	NPD5222	Approved
0.7264	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7264	Intermediate Similarity	NPD4697	Phase 3
0.7264	Intermediate Similarity	NPD5221	Approved
0.7263	Intermediate Similarity	NPD6117	Approved
0.725	Intermediate Similarity	NPD7604	Phase 2
0.7248	Intermediate Similarity	NPD5226	Approved
0.7248	Intermediate Similarity	NPD5224	Approved
0.7248	Intermediate Similarity	NPD5211	Phase 2
0.7248	Intermediate Similarity	NPD5225	Approved
0.7248	Intermediate Similarity	NPD4633	Approved
0.7241	Intermediate Similarity	NPD6274	Approved
0.7238	Intermediate Similarity	NPD7900	Approved
0.7238	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD3618	Phase 1
0.7227	Intermediate Similarity	NPD5983	Phase 2
0.7227	Intermediate Similarity	NPD6921	Approved
0.7222	Intermediate Similarity	NPD4700	Approved
0.7203	Intermediate Similarity	NPD7101	Approved
0.7203	Intermediate Similarity	NPD7100	Approved
0.7196	Intermediate Similarity	NPD6084	Phase 2
0.7196	Intermediate Similarity	NPD5173	Approved
0.7196	Intermediate Similarity	NPD6083	Phase 2
0.7182	Intermediate Similarity	NPD5174	Approved
0.7182	Intermediate Similarity	NPD5175	Approved
0.7168	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD3703	Phase 2
0.7156	Intermediate Similarity	NPD5223	Approved
0.7131	Intermediate Similarity	NPD6336	Discontinued
0.7119	Intermediate Similarity	NPD6335	Approved
0.7117	Intermediate Similarity	NPD5141	Approved
0.7105	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.7094	Intermediate Similarity	NPD6868	Approved
0.7091	Intermediate Similarity	NPD7632	Discontinued
0.708	Intermediate Similarity	NPD6686	Approved
0.708	Intermediate Similarity	NPD4730	Approved
0.708	Intermediate Similarity	NPD4729	Approved
0.7054	Intermediate Similarity	NPD4767	Approved
0.7054	Intermediate Similarity	NPD4768	Approved
0.7053	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD6411	Approved
0.7034	Intermediate Similarity	NPD6317	Approved
0.703	Intermediate Similarity	NPD4786	Approved
0.7018	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.6991	Remote Similarity	NPD6412	Phase 2
0.6981	Remote Similarity	NPD4202	Approved
0.6975	Remote Similarity	NPD6314	Approved
0.6975	Remote Similarity	NPD6313	Approved
0.6972	Remote Similarity	NPD5696	Approved
0.6972	Remote Similarity	NPD4225	Approved
0.6957	Remote Similarity	NPD5251	Approved
0.6957	Remote Similarity	NPD5250	Approved
0.6957	Remote Similarity	NPD5249	Phase 3
0.6957	Remote Similarity	NPD5248	Approved
0.6957	Remote Similarity	NPD5247	Approved
0.6942	Remote Similarity	NPD6908	Approved
0.6942	Remote Similarity	NPD6909	Approved
0.6942	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.693	Remote Similarity	NPD5128	Approved
0.6923	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6672	Approved
0.6923	Remote Similarity	NPD5737	Approved
0.6893	Remote Similarity	NPD7334	Approved
0.6893	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD7146	Approved
0.6893	Remote Similarity	NPD7521	Approved
0.6893	Remote Similarity	NPD5330	Approved
0.6893	Remote Similarity	NPD6684	Approved
0.6893	Remote Similarity	NPD6409	Approved
0.6887	Remote Similarity	NPD7637	Suspended
0.688	Remote Similarity	NPD6033	Approved
0.6875	Remote Similarity	NPD4754	Approved
0.6857	Remote Similarity	NPD6101	Approved
0.6857	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD5695	Phase 3
0.6852	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD7328	Approved
0.6833	Remote Similarity	NPD7327	Approved
0.6832	Remote Similarity	NPD3667	Approved
0.6827	Remote Similarity	NPD3573	Approved
0.6822	Remote Similarity	NPD5779	Approved
0.6822	Remote Similarity	NPD5778	Approved
0.6814	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7525	Registered
0.6777	Remote Similarity	NPD7516	Approved
0.6762	Remote Similarity	NPD6903	Approved
0.6752	Remote Similarity	NPD5217	Approved
0.6752	Remote Similarity	NPD5216	Approved
0.6752	Remote Similarity	NPD5215	Approved
0.6699	Remote Similarity	NPD3665	Phase 1
0.6699	Remote Similarity	NPD3666	Approved
0.6699	Remote Similarity	NPD3133	Approved
0.6698	Remote Similarity	NPD4753	Phase 2
0.6697	Remote Similarity	NPD5210	Approved
0.6697	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6697	Remote Similarity	NPD4629	Approved
0.6696	Remote Similarity	NPD1700	Approved
0.6695	Remote Similarity	NPD6053	Discontinued
0.6667	Remote Similarity	NPD5169	Approved
0.6667	Remote Similarity	NPD8380	Approved
0.6667	Remote Similarity	NPD8335	Approved
0.6667	Remote Similarity	NPD6333	Approved
0.6667	Remote Similarity	NPD8379	Approved
0.6667	Remote Similarity	NPD5135	Approved
0.6667	Remote Similarity	NPD8296	Approved
0.6667	Remote Similarity	NPD6334	Approved
0.6667	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8378	Approved
0.6638	Remote Similarity	NPD5168	Approved
0.6632	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.661	Remote Similarity	NPD5127	Approved
0.6585	Remote Similarity	NPD8294	Approved
0.6585	Remote Similarity	NPD8377	Approved
0.6574	Remote Similarity	NPD5281	Approved
0.6574	Remote Similarity	NPD5284	Approved
0.6542	Remote Similarity	NPD6673	Approved
0.6542	Remote Similarity	NPD6080	Approved
0.6542	Remote Similarity	NPD6904	Approved
0.6532	Remote Similarity	NPD8033	Approved
0.6525	Remote Similarity	NPD6371	Approved
0.6505	Remote Similarity	NPD6435	Approved
0.6495	Remote Similarity	NPD6081	Approved
0.6495	Remote Similarity	NPD5777	Approved
0.6489	Remote Similarity	NPD4224	Phase 2

Structure

CID275990 OpenBabel06191716082D 34 37 0 0 1 0 0 0 0 0999 V2000 2.1357 -0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -3.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 -1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 1.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 -0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1302 -1.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 -1.3656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7884 -1.3656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5769 0.9104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1537 0.9103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3652 -0.4552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7884 -0.4552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9104 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 -0.0000 0.0000 C 0 0 2 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 -0.5216 -2.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1302 -2.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 1.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 0.7744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 -1.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 -1.3386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 24 1 0 0 0 0 6 24 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 27 2 0 0 0 0 13 32 1 0 0 0 0 14 28 2 0 0 0 0 14 33 1 0 0 0 0 15 29 2 0 0 0 0 15 34 1 0 0 0 0 16 8 1 6 0 0 0 17 22 1 0 0 0 0 17 32 1 6 0 0 0 18 24 1 0 0 0 0 18 25 1 1 0 0 0 19 24 1 0 0 0 0 19 30 1 6 0 0 0 20 25 1 1 0 0 0 20 33 1 0 0 0 0 21 26 1 6 0 0 0 21 34 1 0 0 0 0 22 25 1 1 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 23 31 2 0 0 0 0 25 7 1 1 0 0 0 26 11 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10928875
ChEMBL	CHEMBL482605
ZINC

Physicochemical Properties

Molecular Weight:	476.24
ALogP:	0.1357
MLogP:	3.44
XLogP:	2.098
# Rotatable Bonds:	13
Polar Surface Area:	116.2
# H-Bond Aceptor:	8
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	34

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