NPASS Natural Product

Natural Product: NPC264979

Natural Product ID:	NPC264979
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H28O4
Standard InCHIKey:	RNQLPXGROISTQX-DTMCMCHMSA-N
Standard InCHI:	InChI=1S/C20H28O4/c1-11-15-12(22)9-14-19(3)7-4-6-18(2,10-21)13(19)5-8-20(14,16(11)23)17(15)24/h10,12-15,17,22,24H,1,4-9H2,2-3H3/t12-,13+,14-,15+,17+,18+,19+,20+/m0/s1
Canonical SMILES:	O=C[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)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
NPO15942	Isodon wikstroemioides	Species	Lamiaceae	Eukaryota				PMID[24697496]

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	1400	nM	22738356
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	1900	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	1700	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	3200	nM	24864039
NPT81	Cell Line	A549	Homo sapiens	IC50	=	900	nM	25456382
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	1000	nM	23210623

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 NPC264979 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	147
0.1-0.2	1093
0.2-0.3	3685
0.3-0.4	7155
0.4-0.5	8884
0.5-0.6	4541
0.6-0.7	4057
0.7-0.8	1106
0.8-0.85	112
0.85-0.9	60
0.9-0.95	32
0.95-1	17

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC135548
0.9775	High Similarity	NPC153775
0.9775	High Similarity	NPC104371
0.9775	High Similarity	NPC261333
0.9775	High Similarity	NPC111524
0.9775	High Similarity	NPC129004
0.9775	High Similarity	NPC29247
0.9775	High Similarity	NPC91772
0.9775	High Similarity	NPC215271
0.9775	High Similarity	NPC101233
0.9775	High Similarity	NPC292374
0.9775	High Similarity	NPC289539
0.9663	High Similarity	NPC59350
0.9663	High Similarity	NPC144739
0.9663	High Similarity	NPC181594
0.9551	High Similarity	NPC476168
0.9551	High Similarity	NPC299185
0.9451	High Similarity	NPC231060
0.9451	High Similarity	NPC29112
0.9451	High Similarity	NPC138245
0.9451	High Similarity	NPC84018
0.9438	High Similarity	NPC180849
0.9438	High Similarity	NPC80401
0.9438	High Similarity	NPC261994
0.9438	High Similarity	NPC149761
0.9438	High Similarity	NPC470378
0.9348	High Similarity	NPC140242
0.9341	High Similarity	NPC302008
0.9341	High Similarity	NPC191094
0.9255	High Similarity	NPC156324
0.9255	High Similarity	NPC291785
0.9255	High Similarity	NPC55503
0.9255	High Similarity	NPC127408
0.9231	High Similarity	NPC59170
0.9231	High Similarity	NPC82138
0.9158	High Similarity	NPC471790
0.913	High Similarity	NPC64006
0.9101	High Similarity	NPC174619
0.9101	High Similarity	NPC153604
0.9101	High Similarity	NPC165895
0.9101	High Similarity	NPC259009
0.9062	High Similarity	NPC304832
0.9062	High Similarity	NPC272472
0.9062	High Similarity	NPC246736
0.9062	High Similarity	NPC286519
0.9062	High Similarity	NPC148628
0.9062	High Similarity	NPC88203
0.9062	High Similarity	NPC76866
0.9062	High Similarity	NPC214946
0.8958	High Similarity	NPC60947
0.8958	High Similarity	NPC163963
0.8958	High Similarity	NPC52899
0.8958	High Similarity	NPC289148
0.8936	High Similarity	NPC13949
0.8913	High Similarity	NPC211403
0.8913	High Similarity	NPC278106
0.8913	High Similarity	NPC198242
0.8878	High Similarity	NPC84928
0.8876	High Similarity	NPC471034
0.8876	High Similarity	NPC102292
0.8876	High Similarity	NPC190704
0.8866	High Similarity	NPC309388
0.8866	High Similarity	NPC475803
0.8854	High Similarity	NPC287676
0.8788	High Similarity	NPC4115
0.8776	High Similarity	NPC216114
0.8776	High Similarity	NPC87927
0.8764	High Similarity	NPC146683
0.8763	High Similarity	NPC46848
0.875	High Similarity	NPC78427
0.875	High Similarity	NPC16911
0.8723	High Similarity	NPC470385
0.8723	High Similarity	NPC280804
0.8723	High Similarity	NPC470386
0.8687	High Similarity	NPC13149
0.8687	High Similarity	NPC98603
0.8673	High Similarity	NPC275990
0.8652	High Similarity	NPC291320
0.8652	High Similarity	NPC118800
0.8652	High Similarity	NPC471036
0.8646	High Similarity	NPC10864
0.8646	High Similarity	NPC170978
0.8632	High Similarity	NPC470232
0.8632	High Similarity	NPC41070
0.8632	High Similarity	NPC210214
0.8632	High Similarity	NPC142352
0.8614	High Similarity	NPC231278
0.8614	High Similarity	NPC112895
0.8614	High Similarity	NPC218123
0.8602	High Similarity	NPC100313
0.86	High Similarity	NPC12823
0.8586	High Similarity	NPC96217
0.8571	High Similarity	NPC148279
0.8571	High Similarity	NPC71706
0.8557	High Similarity	NPC162459
0.8557	High Similarity	NPC20479
0.8557	High Similarity	NPC98837
0.8557	High Similarity	NPC471038
0.8557	High Similarity	NPC38471
0.8557	High Similarity	NPC38296
0.8557	High Similarity	NPC28864
0.8557	High Similarity	NPC89099
0.8542	High Similarity	NPC470387
0.8542	High Similarity	NPC329910
0.8539	High Similarity	NPC110780
0.8526	High Similarity	NPC475118
0.8511	High Similarity	NPC250753
0.85	High Similarity	NPC474558
0.85	High Similarity	NPC202793
0.8478	Intermediate Similarity	NPC472497
0.8469	Intermediate Similarity	NPC470388
0.8469	Intermediate Similarity	NPC293866
0.8438	Intermediate Similarity	NPC98639
0.8438	Intermediate Similarity	NPC263135
0.8438	Intermediate Similarity	NPC288906
0.8438	Intermediate Similarity	NPC470229
0.8431	Intermediate Similarity	NPC469733
0.8431	Intermediate Similarity	NPC55973
0.8431	Intermediate Similarity	NPC273155
0.8431	Intermediate Similarity	NPC469729
0.8421	Intermediate Similarity	NPC294263
0.8416	Intermediate Similarity	NPC138908
0.8416	Intermediate Similarity	NPC37600
0.8416	Intermediate Similarity	NPC200957
0.8404	Intermediate Similarity	NPC46758
0.84	Intermediate Similarity	NPC139347
0.84	Intermediate Similarity	NPC470310
0.8387	Intermediate Similarity	NPC472739
0.8384	Intermediate Similarity	NPC14634
0.837	Intermediate Similarity	NPC34190
0.8367	Intermediate Similarity	NPC26270
0.8367	Intermediate Similarity	NPC474793
0.8351	Intermediate Similarity	NPC200054
0.8351	Intermediate Similarity	NPC29410
0.8351	Intermediate Similarity	NPC234564
0.8333	Intermediate Similarity	NPC201908
0.8333	Intermediate Similarity	NPC176949
0.8333	Intermediate Similarity	NPC471461
0.8333	Intermediate Similarity	NPC469746
0.8333	Intermediate Similarity	NPC67745
0.8333	Intermediate Similarity	NPC47853
0.8333	Intermediate Similarity	NPC166993
0.828	Intermediate Similarity	NPC472495
0.828	Intermediate Similarity	NPC57469
0.8269	Intermediate Similarity	NPC471093
0.8269	Intermediate Similarity	NPC473324
0.8265	Intermediate Similarity	NPC96839
0.8265	Intermediate Similarity	NPC111187
0.8265	Intermediate Similarity	NPC190080
0.8252	Intermediate Similarity	NPC189663
0.8252	Intermediate Similarity	NPC89860
0.8252	Intermediate Similarity	NPC211224
0.8235	Intermediate Similarity	NPC295366
0.8229	Intermediate Similarity	NPC244356
0.8229	Intermediate Similarity	NPC224060
0.8229	Intermediate Similarity	NPC472496
0.8218	Intermediate Similarity	NPC209298
0.8218	Intermediate Similarity	NPC122811
0.8218	Intermediate Similarity	NPC277074
0.8218	Intermediate Similarity	NPC312900
0.8218	Intermediate Similarity	NPC159442
0.82	Intermediate Similarity	NPC295276
0.82	Intermediate Similarity	NPC253886
0.82	Intermediate Similarity	NPC236585
0.82	Intermediate Similarity	NPC121218
0.819	Intermediate Similarity	NPC329953
0.819	Intermediate Similarity	NPC29505
0.819	Intermediate Similarity	NPC122339
0.8182	Intermediate Similarity	NPC288
0.8182	Intermediate Similarity	NPC109059
0.8173	Intermediate Similarity	NPC118721
0.8173	Intermediate Similarity	NPC252679
0.8173	Intermediate Similarity	NPC469744
0.8172	Intermediate Similarity	NPC98236
0.8172	Intermediate Similarity	NPC269396
0.8163	Intermediate Similarity	NPC165616
0.8163	Intermediate Similarity	NPC5532
0.8163	Intermediate Similarity	NPC104568
0.8163	Intermediate Similarity	NPC61369
0.8163	Intermediate Similarity	NPC469545
0.8137	Intermediate Similarity	NPC96268
0.8137	Intermediate Similarity	NPC301787
0.8125	Intermediate Similarity	NPC470230
0.8119	Intermediate Similarity	NPC271980
0.8119	Intermediate Similarity	NPC170615
0.8119	Intermediate Similarity	NPC193934
0.8113	Intermediate Similarity	NPC473303
0.8113	Intermediate Similarity	NPC471245
0.81	Intermediate Similarity	NPC293890
0.81	Intermediate Similarity	NPC180733
0.81	Intermediate Similarity	NPC267921
0.81	Intermediate Similarity	NPC37047
0.81	Intermediate Similarity	NPC94906
0.81	Intermediate Similarity	NPC41971
0.8095	Intermediate Similarity	NPC471476
0.8081	Intermediate Similarity	NPC190554
0.8077	Intermediate Similarity	NPC63841
0.8077	Intermediate Similarity	NPC9013
0.8065	Intermediate Similarity	NPC76518
0.8061	Intermediate Similarity	NPC266431

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC264979 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	161
0.1-0.2	1880
0.2-0.3	4013
0.3-0.4	2031
0.4-0.5	639
0.5-0.6	177
0.6-0.7	166
0.7-0.8	94
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
0.798	Intermediate Similarity	NPD4697	Phase 3
0.7757	Intermediate Similarity	NPD4634	Approved
0.7755	Intermediate Similarity	NPD6079	Approved
0.7745	Intermediate Similarity	NPD5286	Approved
0.7745	Intermediate Similarity	NPD4696	Approved
0.7745	Intermediate Similarity	NPD5285	Approved
0.7732	Intermediate Similarity	NPD5328	Approved
0.7723	Intermediate Similarity	NPD4755	Approved
0.766	Intermediate Similarity	NPD4788	Approved
0.7624	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7624	Intermediate Similarity	NPD5222	Approved
0.7624	Intermediate Similarity	NPD5221	Approved
0.7604	Intermediate Similarity	NPD3618	Phase 1
0.7596	Intermediate Similarity	NPD5224	Approved
0.7596	Intermediate Similarity	NPD5211	Phase 2
0.7596	Intermediate Similarity	NPD5225	Approved
0.7596	Intermediate Similarity	NPD4633	Approved
0.7596	Intermediate Similarity	NPD5226	Approved
0.7573	Intermediate Similarity	NPD4700	Approved
0.7556	Intermediate Similarity	NPD3703	Phase 2
0.7549	Intermediate Similarity	NPD5173	Approved
0.7524	Intermediate Similarity	NPD5174	Approved
0.7524	Intermediate Similarity	NPD5175	Approved
0.75	Intermediate Similarity	NPD5223	Approved
0.75	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD5141	Approved
0.7423	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD4786	Approved
0.7368	Intermediate Similarity	NPD3667	Approved
0.7327	Intermediate Similarity	NPD4202	Approved
0.7315	Intermediate Similarity	NPD5697	Approved
0.7248	Intermediate Similarity	NPD6899	Approved
0.7248	Intermediate Similarity	NPD4730	Approved
0.7248	Intermediate Similarity	NPD6881	Approved
0.7248	Intermediate Similarity	NPD5128	Approved
0.7248	Intermediate Similarity	NPD4729	Approved
0.7228	Intermediate Similarity	NPD8035	Phase 2
0.7228	Intermediate Similarity	NPD8034	Phase 2
0.7222	Intermediate Similarity	NPD4768	Approved
0.7222	Intermediate Similarity	NPD6402	Approved
0.7222	Intermediate Similarity	NPD4767	Approved
0.7222	Intermediate Similarity	NPD5739	Approved
0.7222	Intermediate Similarity	NPD7128	Approved
0.7222	Intermediate Similarity	NPD6675	Approved
0.7216	Intermediate Similarity	NPD3665	Phase 1
0.7216	Intermediate Similarity	NPD3133	Approved
0.7216	Intermediate Similarity	NPD3666	Approved
0.7207	Intermediate Similarity	NPD6649	Approved
0.7207	Intermediate Similarity	NPD6650	Approved
0.72	Intermediate Similarity	NPD4753	Phase 2
0.7196	Intermediate Similarity	NPD4754	Approved
0.7184	Intermediate Similarity	NPD5210	Approved
0.7184	Intermediate Similarity	NPD4629	Approved
0.7182	Intermediate Similarity	NPD6372	Approved
0.7182	Intermediate Similarity	NPD6012	Approved
0.7182	Intermediate Similarity	NPD6013	Approved
0.7182	Intermediate Similarity	NPD6014	Approved
0.7182	Intermediate Similarity	NPD6373	Approved
0.7156	Intermediate Similarity	NPD5701	Approved
0.7155	Intermediate Similarity	NPD6054	Approved
0.7155	Intermediate Similarity	NPD6319	Approved
0.7128	Intermediate Similarity	NPD6697	Approved
0.7128	Intermediate Similarity	NPD6115	Approved
0.7128	Intermediate Similarity	NPD6118	Approved
0.7128	Intermediate Similarity	NPD6114	Approved
0.7117	Intermediate Similarity	NPD7290	Approved
0.7117	Intermediate Similarity	NPD5247	Approved
0.7117	Intermediate Similarity	NPD5251	Approved
0.7117	Intermediate Similarity	NPD5248	Approved
0.7117	Intermediate Similarity	NPD5249	Phase 3
0.7117	Intermediate Similarity	NPD6883	Approved
0.7117	Intermediate Similarity	NPD7102	Approved
0.7117	Intermediate Similarity	NPD5250	Approved
0.7094	Intermediate Similarity	NPD6016	Approved
0.7094	Intermediate Similarity	NPD6015	Approved
0.7091	Intermediate Similarity	NPD7320	Approved
0.7091	Intermediate Similarity	NPD6011	Approved
0.708	Intermediate Similarity	NPD4632	Approved
0.7064	Intermediate Similarity	NPD6008	Approved
0.7059	Intermediate Similarity	NPD7515	Phase 2
0.7054	Intermediate Similarity	NPD6847	Approved
0.7054	Intermediate Similarity	NPD5217	Approved
0.7054	Intermediate Similarity	NPD6869	Approved
0.7054	Intermediate Similarity	NPD8130	Phase 1
0.7054	Intermediate Similarity	NPD6617	Approved
0.7054	Intermediate Similarity	NPD5215	Approved
0.7054	Intermediate Similarity	NPD5216	Approved
0.7034	Intermediate Similarity	NPD5988	Approved
0.7034	Intermediate Similarity	NPD6370	Approved
0.7033	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7009	Intermediate Similarity	NPD6059	Approved
0.7	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.6991	Remote Similarity	NPD6882	Approved
0.6991	Remote Similarity	NPD8297	Approved
0.699	Remote Similarity	NPD6399	Phase 3
0.6967	Remote Similarity	NPD7319	Approved
0.6964	Remote Similarity	NPD5135	Approved
0.6964	Remote Similarity	NPD5169	Approved
0.6964	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD5168	Approved
0.6917	Remote Similarity	NPD7492	Approved
0.6915	Remote Similarity	NPD6117	Approved
0.6903	Remote Similarity	NPD5127	Approved
0.6897	Remote Similarity	NPD7115	Discovery
0.6897	Remote Similarity	NPD6009	Approved
0.6885	Remote Similarity	NPD7736	Approved
0.6869	Remote Similarity	NPD3668	Phase 3
0.686	Remote Similarity	NPD6616	Approved
0.6842	Remote Similarity	NPD6116	Phase 1
0.6837	Remote Similarity	NPD4223	Phase 3
0.6837	Remote Similarity	NPD4221	Approved
0.6822	Remote Similarity	NPD7638	Approved
0.6813	Remote Similarity	NPD3698	Phase 2
0.681	Remote Similarity	NPD6274	Approved
0.6804	Remote Similarity	NPD7525	Registered
0.6803	Remote Similarity	NPD7078	Approved
0.6762	Remote Similarity	NPD7748	Approved
0.6759	Remote Similarity	NPD7640	Approved
0.6759	Remote Similarity	NPD7639	Approved
0.6754	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD4245	Approved
0.6739	Remote Similarity	NPD4244	Approved
0.6733	Remote Similarity	NPD5279	Phase 3
0.6729	Remote Similarity	NPD6084	Phase 2
0.6729	Remote Similarity	NPD7902	Approved
0.6729	Remote Similarity	NPD6083	Phase 2
0.6724	Remote Similarity	NPD5167	Approved
0.6721	Remote Similarity	NPD7507	Approved
0.6702	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.67	Remote Similarity	NPD4197	Approved
0.6667	Remote Similarity	NPD4225	Approved
0.6667	Remote Similarity	NPD8293	Discontinued
0.6667	Remote Similarity	NPD5696	Approved
0.6667	Remote Similarity	NPD5983	Phase 2
0.6639	Remote Similarity	NPD7101	Approved
0.6639	Remote Similarity	NPD7100	Approved
0.6634	Remote Similarity	NPD5329	Approved
0.6633	Remote Similarity	NPD4695	Discontinued
0.661	Remote Similarity	NPD6317	Approved
0.6571	Remote Similarity	NPD6411	Approved
0.6569	Remote Similarity	NPD4138	Approved
0.6569	Remote Similarity	NPD4690	Approved
0.6569	Remote Similarity	NPD5205	Approved
0.6569	Remote Similarity	NPD4693	Phase 3
0.6569	Remote Similarity	NPD4688	Approved
0.6569	Remote Similarity	NPD5690	Phase 2
0.6569	Remote Similarity	NPD4689	Approved
0.6562	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD4789	Approved
0.6557	Remote Similarity	NPD7604	Phase 2
0.6557	Remote Similarity	NPD8328	Phase 3
0.6556	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD6313	Approved
0.6555	Remote Similarity	NPD6335	Approved
0.6555	Remote Similarity	NPD6314	Approved
0.6549	Remote Similarity	NPD6412	Phase 2
0.6542	Remote Similarity	NPD5695	Phase 3
0.6529	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6525	Remote Similarity	NPD6868	Approved
0.6522	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD5360	Phase 3
0.65	Remote Similarity	NPD4522	Approved
0.648	Remote Similarity	NPD6033	Approved
0.6471	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD7339	Approved
0.6458	Remote Similarity	NPD6942	Approved
0.6452	Remote Similarity	NPD6336	Discontinued
0.6449	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD7900	Approved
0.6442	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD3617	Approved
0.6429	Remote Similarity	NPD3671	Phase 1
0.6415	Remote Similarity	NPD5284	Approved
0.6415	Remote Similarity	NPD7637	Suspended
0.6415	Remote Similarity	NPD5281	Approved
0.6408	Remote Similarity	NPD5280	Approved
0.6408	Remote Similarity	NPD7521	Approved
0.6408	Remote Similarity	NPD6409	Approved
0.6408	Remote Similarity	NPD7146	Approved
0.6408	Remote Similarity	NPD7334	Approved
0.6408	Remote Similarity	NPD5330	Approved
0.6408	Remote Similarity	NPD4694	Approved
0.6408	Remote Similarity	NPD6684	Approved
0.6393	Remote Similarity	NPD6909	Approved
0.6393	Remote Similarity	NPD6908	Approved
0.6389	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6381	Remote Similarity	NPD6101	Approved
0.6381	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7645	Phase 2
0.6364	Remote Similarity	NPD6929	Approved
0.6364	Remote Similarity	NPD4195	Approved
0.6356	Remote Similarity	NPD8133	Approved
0.6355	Remote Similarity	NPD5778	Approved
0.6355	Remote Similarity	NPD5779	Approved
0.6346	Remote Similarity	NPD3573	Approved
0.6346	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD7632	Discontinued

Structure

NPC264979 OpenBabel07101719242D 24 27 0 0 1 0 0 0 0 0999 V2000 2.1662 1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 -1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 -1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 -0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 0.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 1.5368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2056 -0.6722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5925 0.3540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4792 1.4749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9585 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 0.9116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8085 -1.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1953 0.0179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8333 -2.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 2.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 -0.7754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 1.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 21 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 6 0 0 0 13 18 1 6 0 0 0 13 19 1 0 0 0 0 14 19 1 6 0 0 0 14 20 1 0 0 0 0 15 11 1 1 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 6 0 0 0 17 24 1 0 0 0 0 18 2 1 6 0 0 0 19 3 1 6 0 0 0 20 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	86302369
ChEMBL	CHEMBL3233974
ZINC

Physicochemical Properties

Molecular Weight:	332.20
ALogP:	-0.9486
MLogP:	3.22
XLogP:	1.968
# Rotatable Bonds:	5
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	24

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