NPASS Natural Product

Natural Product: NPC96839

Natural Product ID:	NPC96839
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C24H30O8
Standard InCHIKey:	HNKDUUDWOTVMPV-QITKAHHGSA-N
Standard InCHI:	InChI=1S/C24H30O8/c1-13-16-5-6-17-23(9-16,20(13)28)21(29)31-12-24(17)18(10-25)22(4,11-30-14(2)26)8-7-19(24)32-15(3)27/h10,16-19H,1,5-9,11-12H2,2-4H3/t16-,17-,18-,19+,22+,23+,24+/m1/s1
Canonical SMILES:	O=C[C@@H]1[C@](C)(COC(=O)C)CC[C@@H]([C@@]21COC(=O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)OC(=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO26266	Isodon japonicus	Species	Lamiaceae	Eukaryota				PMID[18491868]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	20300	nM	24533857

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 NPC96839 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	161
0.1-0.2	1230
0.2-0.3	4027
0.3-0.4	6756
0.4-0.5	8877
0.5-0.6	4652
0.6-0.7	4149
0.7-0.8	869
0.8-0.85	125
0.85-0.9	38
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9474	High Similarity	NPC96217
0.9263	High Similarity	NPC148279
0.9062	High Similarity	NPC236585
0.9053	High Similarity	NPC26270
0.9022	High Similarity	NPC470230
0.8854	High Similarity	NPC469986
0.8854	High Similarity	NPC474793
0.883	High Similarity	NPC475118
0.8804	High Similarity	NPC471043
0.8776	High Similarity	NPC275990
0.8763	High Similarity	NPC267921
0.8737	High Similarity	NPC470229
0.8737	High Similarity	NPC470232
0.8713	High Similarity	NPC232133
0.8687	High Similarity	NPC139347
0.8673	High Similarity	NPC163963
0.8673	High Similarity	NPC46848
0.8673	High Similarity	NPC289148
0.8673	High Similarity	NPC52899
0.866	High Similarity	NPC471038
0.8646	High Similarity	NPC329910
0.8632	High Similarity	NPC470385
0.8632	High Similarity	NPC470386
0.8627	High Similarity	NPC469983
0.8617	High Similarity	NPC476934
0.8614	High Similarity	NPC96333
0.8614	High Similarity	NPC88833
0.86	High Similarity	NPC474558
0.86	High Similarity	NPC202793
0.86	High Similarity	NPC244247
0.8586	High Similarity	NPC76866
0.8586	High Similarity	NPC148628
0.8586	High Similarity	NPC286519
0.8586	High Similarity	NPC246736
0.8586	High Similarity	NPC88203
0.8586	High Similarity	NPC214946
0.8586	High Similarity	NPC304832
0.8571	High Similarity	NPC287676
0.8515	High Similarity	NPC200957
0.8515	High Similarity	NPC138908
0.85	High Similarity	NPC87927
0.85	High Similarity	NPC216114
0.85	High Similarity	NPC122811
0.8485	Intermediate Similarity	NPC14634
0.8478	Intermediate Similarity	NPC471042
0.8469	Intermediate Similarity	NPC98837
0.8469	Intermediate Similarity	NPC16911
0.8469	Intermediate Similarity	NPC28864
0.8469	Intermediate Similarity	NPC89099
0.8469	Intermediate Similarity	NPC78427
0.8469	Intermediate Similarity	NPC20479
0.8469	Intermediate Similarity	NPC162459
0.8469	Intermediate Similarity	NPC38296
0.8469	Intermediate Similarity	NPC38471
0.8454	Intermediate Similarity	NPC470387
0.8454	Intermediate Similarity	NPC13949
0.8454	Intermediate Similarity	NPC29410
0.8454	Intermediate Similarity	NPC200054
0.8447	Intermediate Similarity	NPC274827
0.8438	Intermediate Similarity	NPC47853
0.8431	Intermediate Similarity	NPC176949
0.8431	Intermediate Similarity	NPC166993
0.8431	Intermediate Similarity	NPC61071
0.8431	Intermediate Similarity	NPC201908
0.8421	Intermediate Similarity	NPC211403
0.8421	Intermediate Similarity	NPC250753
0.8421	Intermediate Similarity	NPC198242
0.8416	Intermediate Similarity	NPC101842
0.8416	Intermediate Similarity	NPC84928
0.8416	Intermediate Similarity	NPC98603
0.84	Intermediate Similarity	NPC475803
0.84	Intermediate Similarity	NPC309388
0.8384	Intermediate Similarity	NPC293866
0.8384	Intermediate Similarity	NPC470388
0.8367	Intermediate Similarity	NPC10864
0.8365	Intermediate Similarity	NPC474786
0.8365	Intermediate Similarity	NPC85391
0.8365	Intermediate Similarity	NPC98069
0.8365	Intermediate Similarity	NPC49730
0.8365	Intermediate Similarity	NPC320383
0.8365	Intermediate Similarity	NPC137104
0.8351	Intermediate Similarity	NPC98639
0.835	Intermediate Similarity	NPC471094
0.835	Intermediate Similarity	NPC473410
0.835	Intermediate Similarity	NPC469984
0.835	Intermediate Similarity	NPC63841
0.835	Intermediate Similarity	NPC273155
0.8333	Intermediate Similarity	NPC164600
0.8333	Intermediate Similarity	NPC103172
0.8333	Intermediate Similarity	NPC294263
0.8317	Intermediate Similarity	NPC209298
0.8317	Intermediate Similarity	NPC277074
0.83	Intermediate Similarity	NPC471790
0.83	Intermediate Similarity	NPC252614
0.8286	Intermediate Similarity	NPC213320
0.8269	Intermediate Similarity	NPC131903
0.8265	Intermediate Similarity	NPC135548
0.8265	Intermediate Similarity	NPC264979
0.8252	Intermediate Similarity	NPC471246
0.8252	Intermediate Similarity	NPC186054
0.8252	Intermediate Similarity	NPC471474
0.8235	Intermediate Similarity	NPC301787
0.8208	Intermediate Similarity	NPC474927
0.8208	Intermediate Similarity	NPC473397
0.82	Intermediate Similarity	NPC293890
0.819	Intermediate Similarity	NPC471093
0.8182	Intermediate Similarity	NPC469810
0.8173	Intermediate Similarity	NPC112895
0.8173	Intermediate Similarity	NPC218123
0.8173	Intermediate Similarity	NPC231278
0.8163	Intermediate Similarity	NPC210214
0.8155	Intermediate Similarity	NPC307660
0.8155	Intermediate Similarity	NPC295366
0.8155	Intermediate Similarity	NPC130511
0.8155	Intermediate Similarity	NPC56656
0.8155	Intermediate Similarity	NPC4115
0.8155	Intermediate Similarity	NPC222833
0.8155	Intermediate Similarity	NPC12823
0.8144	Intermediate Similarity	NPC59350
0.8144	Intermediate Similarity	NPC181594
0.8144	Intermediate Similarity	NPC144739
0.8137	Intermediate Similarity	NPC159442
0.8131	Intermediate Similarity	NPC132668
0.8131	Intermediate Similarity	NPC471252
0.8125	Intermediate Similarity	NPC80401
0.8119	Intermediate Similarity	NPC39683
0.8113	Intermediate Similarity	NPC329953
0.8113	Intermediate Similarity	NPC29505
0.8105	Intermediate Similarity	NPC56413
0.81	Intermediate Similarity	NPC472028
0.8095	Intermediate Similarity	NPC102741
0.8081	Intermediate Similarity	NPC219353
0.8077	Intermediate Similarity	NPC469746
0.8077	Intermediate Similarity	NPC78966
0.8077	Intermediate Similarity	NPC284732
0.8061	Intermediate Similarity	NPC111524
0.8061	Intermediate Similarity	NPC292374
0.8061	Intermediate Similarity	NPC100257
0.8061	Intermediate Similarity	NPC261333
0.8061	Intermediate Similarity	NPC215271
0.8061	Intermediate Similarity	NPC29247
0.8061	Intermediate Similarity	NPC41649
0.8061	Intermediate Similarity	NPC104371
0.8061	Intermediate Similarity	NPC91772
0.8061	Intermediate Similarity	NPC224410
0.8061	Intermediate Similarity	NPC129004
0.8061	Intermediate Similarity	NPC101233
0.8061	Intermediate Similarity	NPC289539
0.8061	Intermediate Similarity	NPC153775
0.8058	Intermediate Similarity	NPC13149
0.8058	Intermediate Similarity	NPC96268
0.8041	Intermediate Similarity	NPC299185
0.8041	Intermediate Similarity	NPC476168
0.8037	Intermediate Similarity	NPC473352
0.802	Intermediate Similarity	NPC475202
0.802	Intermediate Similarity	NPC475385
0.802	Intermediate Similarity	NPC94906
0.802	Intermediate Similarity	NPC475392
0.8019	Intermediate Similarity	NPC100908
0.8	Intermediate Similarity	NPC469729
0.8	Intermediate Similarity	NPC153604
0.8	Intermediate Similarity	NPC55973
0.8	Intermediate Similarity	NPC469733
0.8	Intermediate Similarity	NPC259009
0.8	Intermediate Similarity	NPC37628
0.8	Intermediate Similarity	NPC175293
0.8	Intermediate Similarity	NPC189663
0.8	Intermediate Similarity	NPC89860
0.7982	Intermediate Similarity	NPC88945
0.7981	Intermediate Similarity	NPC37600
0.798	Intermediate Similarity	NPC138245
0.798	Intermediate Similarity	NPC231060
0.798	Intermediate Similarity	NPC29112
0.798	Intermediate Similarity	NPC217329
0.798	Intermediate Similarity	NPC84018
0.7961	Intermediate Similarity	NPC470310
0.7944	Intermediate Similarity	NPC470281
0.7941	Intermediate Similarity	NPC121218
0.7941	Intermediate Similarity	NPC75941
0.7941	Intermediate Similarity	NPC253886
0.7941	Intermediate Similarity	NPC71706
0.7941	Intermediate Similarity	NPC295276
0.7938	Intermediate Similarity	NPC470378
0.7938	Intermediate Similarity	NPC180849
0.7938	Intermediate Similarity	NPC149761
0.7938	Intermediate Similarity	NPC475776
0.7938	Intermediate Similarity	NPC261994
0.7925	Intermediate Similarity	NPC474243
0.7925	Intermediate Similarity	NPC252679
0.7925	Intermediate Similarity	NPC469744
0.7925	Intermediate Similarity	NPC118721
0.7921	Intermediate Similarity	NPC288
0.7921	Intermediate Similarity	NPC476807
0.7921	Intermediate Similarity	NPC476806
0.7921	Intermediate Similarity	NPC109059
0.7917	Intermediate Similarity	NPC80335
0.7909	Intermediate Similarity	NPC473304
0.7905	Intermediate Similarity	NPC67745
0.7905	Intermediate Similarity	NPC471461
0.79	Intermediate Similarity	NPC58052

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC96839 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	170
0.1-0.2	2001
0.2-0.3	4022
0.3-0.4	1927
0.4-0.5	605
0.5-0.6	220
0.6-0.7	172
0.7-0.8	44
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
0.7642	Intermediate Similarity	NPD6008	Approved
0.7391	Intermediate Similarity	NPD6319	Approved
0.7327	Intermediate Similarity	NPD8034	Phase 2
0.7327	Intermediate Similarity	NPD8035	Phase 2
0.7297	Intermediate Similarity	NPD6649	Approved
0.7297	Intermediate Similarity	NPD6650	Approved
0.7273	Intermediate Similarity	NPD3573	Approved
0.7273	Intermediate Similarity	NPD6373	Approved
0.7273	Intermediate Similarity	NPD6372	Approved
0.7248	Intermediate Similarity	NPD5697	Approved
0.7212	Intermediate Similarity	NPD4697	Phase 3
0.7182	Intermediate Similarity	NPD6899	Approved
0.7182	Intermediate Similarity	NPD6881	Approved
0.7182	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7156	Intermediate Similarity	NPD6402	Approved
0.7156	Intermediate Similarity	NPD5739	Approved
0.7156	Intermediate Similarity	NPD7128	Approved
0.7156	Intermediate Similarity	NPD6675	Approved
0.7117	Intermediate Similarity	NPD6013	Approved
0.7117	Intermediate Similarity	NPD6014	Approved
0.7117	Intermediate Similarity	NPD6012	Approved
0.7091	Intermediate Similarity	NPD5701	Approved
0.7087	Intermediate Similarity	NPD6399	Phase 3
0.708	Intermediate Similarity	NPD8297	Approved
0.708	Intermediate Similarity	NPD6882	Approved
0.7071	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD7102	Approved
0.7054	Intermediate Similarity	NPD7290	Approved
0.7054	Intermediate Similarity	NPD6883	Approved
0.7049	Intermediate Similarity	NPD7319	Approved
0.703	Intermediate Similarity	NPD6672	Approved
0.703	Intermediate Similarity	NPD5737	Approved
0.7027	Intermediate Similarity	NPD7320	Approved
0.7027	Intermediate Similarity	NPD6011	Approved
0.7019	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD7900	Approved
0.7018	Intermediate Similarity	NPD4632	Approved
0.7	Intermediate Similarity	NPD7492	Approved
0.7	Intermediate Similarity	NPD5330	Approved
0.7	Intermediate Similarity	NPD7146	Approved
0.7	Intermediate Similarity	NPD6409	Approved
0.7	Intermediate Similarity	NPD7334	Approved
0.7	Intermediate Similarity	NPD6684	Approved
0.7	Intermediate Similarity	NPD7521	Approved
0.6991	Remote Similarity	NPD6847	Approved
0.6991	Remote Similarity	NPD8130	Phase 1
0.6991	Remote Similarity	NPD6617	Approved
0.6991	Remote Similarity	NPD6869	Approved
0.699	Remote Similarity	NPD6079	Approved
0.6961	Remote Similarity	NPD5328	Approved
0.6952	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD6054	Approved
0.6942	Remote Similarity	NPD7507	Approved
0.6942	Remote Similarity	NPD6616	Approved
0.6917	Remote Similarity	NPD8328	Phase 3
0.6916	Remote Similarity	NPD7638	Approved
0.6903	Remote Similarity	NPD4634	Approved
0.6891	Remote Similarity	NPD6016	Approved
0.6891	Remote Similarity	NPD6015	Approved
0.6887	Remote Similarity	NPD5222	Approved
0.6887	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD5221	Approved
0.6885	Remote Similarity	NPD7078	Approved
0.6863	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD6903	Approved
0.6857	Remote Similarity	NPD7748	Approved
0.6852	Remote Similarity	NPD5285	Approved
0.6852	Remote Similarity	NPD7639	Approved
0.6852	Remote Similarity	NPD5286	Approved
0.6852	Remote Similarity	NPD7640	Approved
0.6852	Remote Similarity	NPD4696	Approved
0.6838	Remote Similarity	NPD6009	Approved
0.6838	Remote Similarity	NPD7115	Discovery
0.6833	Remote Similarity	NPD5988	Approved
0.6833	Remote Similarity	NPD6370	Approved
0.6832	Remote Similarity	NPD3618	Phase 1
0.6829	Remote Similarity	NPD7736	Approved
0.6822	Remote Similarity	NPD7902	Approved
0.6822	Remote Similarity	NPD5173	Approved
0.6822	Remote Similarity	NPD4755	Approved
0.6807	Remote Similarity	NPD6059	Approved
0.6786	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD5696	Approved
0.6752	Remote Similarity	NPD6274	Approved
0.675	Remote Similarity	NPD5983	Phase 2
0.6748	Remote Similarity	NPD8293	Discontinued
0.6727	Remote Similarity	NPD5211	Phase 2
0.6727	Remote Similarity	NPD5226	Approved
0.6727	Remote Similarity	NPD5225	Approved
0.6727	Remote Similarity	NPD5224	Approved
0.6727	Remote Similarity	NPD4633	Approved
0.6724	Remote Similarity	NPD8133	Approved
0.6701	Remote Similarity	NPD6115	Approved
0.6701	Remote Similarity	NPD6118	Approved
0.6701	Remote Similarity	NPD6114	Approved
0.6701	Remote Similarity	NPD6697	Approved
0.6698	Remote Similarity	NPD6001	Approved
0.6697	Remote Similarity	NPD4700	Approved
0.6696	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6695	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5175	Approved
0.6667	Remote Similarity	NPD6083	Phase 2
0.6667	Remote Similarity	NPD6084	Phase 2
0.6667	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6411	Approved
0.6667	Remote Similarity	NPD5174	Approved
0.6667	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7515	Phase 2
0.6639	Remote Similarity	NPD7604	Phase 2
0.6636	Remote Similarity	NPD5223	Approved
0.6636	Remote Similarity	NPD5695	Phase 3
0.6635	Remote Similarity	NPD6673	Approved
0.6635	Remote Similarity	NPD6080	Approved
0.6635	Remote Similarity	NPD6904	Approved
0.6612	Remote Similarity	NPD6921	Approved
0.661	Remote Similarity	NPD6868	Approved
0.6609	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD5141	Approved
0.6606	Remote Similarity	NPD4225	Approved
0.66	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD7100	Approved
0.6583	Remote Similarity	NPD7101	Approved
0.6579	Remote Similarity	NPD4730	Approved
0.6579	Remote Similarity	NPD6686	Approved
0.6579	Remote Similarity	NPD4729	Approved
0.6569	Remote Similarity	NPD1694	Approved
0.6562	Remote Similarity	NPD3703	Phase 2
0.6555	Remote Similarity	NPD6317	Approved
0.6549	Remote Similarity	NPD4768	Approved
0.6549	Remote Similarity	NPD4767	Approved
0.6538	Remote Similarity	NPD5208	Approved
0.6535	Remote Similarity	NPD4788	Approved
0.6532	Remote Similarity	NPD6336	Discontinued
0.6509	Remote Similarity	NPD5693	Phase 1
0.6505	Remote Similarity	NPD6098	Approved
0.65	Remote Similarity	NPD6313	Approved
0.65	Remote Similarity	NPD6335	Approved
0.65	Remote Similarity	NPD6314	Approved
0.6495	Remote Similarity	NPD6117	Approved
0.6491	Remote Similarity	NPD6412	Phase 2
0.6476	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD6101	Approved
0.6475	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD3668	Phase 3
0.6471	Remote Similarity	NPD4786	Approved
0.6466	Remote Similarity	NPD5248	Approved
0.6466	Remote Similarity	NPD5251	Approved
0.6466	Remote Similarity	NPD5247	Approved
0.6466	Remote Similarity	NPD5250	Approved
0.6466	Remote Similarity	NPD5249	Phase 3
0.6449	Remote Similarity	NPD4202	Approved
0.6436	Remote Similarity	NPD3667	Approved
0.6435	Remote Similarity	NPD5128	Approved
0.6429	Remote Similarity	NPD6116	Phase 1
0.6429	Remote Similarity	NPD7632	Discontinued
0.6421	Remote Similarity	NPD5777	Approved
0.6415	Remote Similarity	NPD5207	Approved
0.6415	Remote Similarity	NPD5692	Phase 3
0.6392	Remote Similarity	NPD3702	Approved
0.6379	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD4754	Approved
0.6355	Remote Similarity	NPD6050	Approved
0.6355	Remote Similarity	NPD5694	Approved
0.6341	Remote Similarity	NPD6909	Approved
0.6341	Remote Similarity	NPD6908	Approved
0.633	Remote Similarity	NPD5210	Approved
0.633	Remote Similarity	NPD4629	Approved
0.6321	Remote Similarity	NPD4753	Phase 2
0.6311	Remote Similarity	NPD3666	Approved
0.6311	Remote Similarity	NPD3665	Phase 1
0.6311	Remote Similarity	NPD3133	Approved
0.6299	Remote Similarity	NPD6033	Approved
0.6296	Remote Similarity	NPD5779	Approved
0.6296	Remote Similarity	NPD5778	Approved
0.6293	Remote Similarity	NPD5168	Approved
0.6289	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6271	Remote Similarity	NPD5215	Approved
0.6271	Remote Similarity	NPD5217	Approved
0.6271	Remote Similarity	NPD5216	Approved
0.6241	Remote Similarity	NPD6333	Approved
0.6241	Remote Similarity	NPD6334	Approved
0.6239	Remote Similarity	NPD5282	Discontinued
0.6204	Remote Similarity	NPD5281	Approved
0.6204	Remote Similarity	NPD5284	Approved
0.6204	Remote Similarity	NPD7637	Suspended
0.6195	Remote Similarity	NPD1700	Approved
0.6186	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD5169	Approved
0.6186	Remote Similarity	NPD5135	Approved
0.6182	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6174	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6134	Remote Similarity	NPD5127	Approved
0.6117	Remote Similarity	NPD4221	Approved
0.6117	Remote Similarity	NPD4223	Phase 3
0.6098	Remote Similarity	NPD7328	Approved
0.6098	Remote Similarity	NPD7327	Approved
0.6087	Remote Similarity	NPD6052	Approved
0.6083	Remote Similarity	NPD6053	Discontinued
0.6082	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6082	Remote Similarity	NPD4808	Clinical (unspecified phase)

Structure

NPC96839 OpenBabel07101719122D 32 35 0 0 1 0 0 0 0 0999 V2000 2.6546 2.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 5.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 -0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 1.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 1.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 3.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 0.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1688 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 2.3889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0197 1.3183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5423 1.9126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3556 0.5514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5011 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5758 0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 2.3821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5856 0.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5560 0.9972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6696 4.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 4.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 -1.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3616 -0.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 3.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -0.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 25 2 0 0 0 0 11 22 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 26 2 0 0 0 0 14 30 1 0 0 0 0 15 27 2 0 0 0 0 15 32 1 0 0 0 0 16 5 1 1 0 0 0 17 23 1 6 0 0 0 17 24 1 0 0 0 0 18 22 1 1 0 0 0 18 24 1 0 0 0 0 19 24 1 1 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 20 28 2 0 0 0 0 21 23 1 0 0 0 0 21 29 2 0 0 0 0 21 31 1 0 0 0 0 22 4 1 6 0 0 0 23 9 1 6 0 0 0 24 12 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	24899662
ChEMBL	CHEMBL519818
ZINC

Physicochemical Properties

Molecular Weight:	446.19
ALogP:	-0.6673
MLogP:	3.22
XLogP:	2.313
# Rotatable Bonds:	9
Polar Surface Area:	113.04
# H-Bond Aceptor:	8
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	32

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