NPASS Natural Product

Natural Product: NPC146683

Natural Product ID:	NPC146683
Common Name:	Tenuifolin A
IUPAC Name:
Synonyms:	Tenuifolin A
Molecular Formula:	C20H30O3
Standard InCHIKey:	CAUAJOWLCDFTEZ-UQNKADJXSA-N
Standard InCHI:	InChI=1S/C20H30O3/c1-11-12-9-13(21)16-19(4)7-6-15(22)18(2,3)14(19)5-8-20(16,10-12)17(11)23/h12-16,21-22H,1,5-10H2,2-4H3/t12-,13+,14-,15-,16+,19-,20-/m1/s1
Canonical SMILES:	O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CC[C@H](C([C@H]1CC3)(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	Isolation Part	Collection Location	Collection Time	Reference
NPO33364	isodon tenuifolius	Species	Lamiaceae	Eukaryota				PMID[23327668]

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
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	10000	nM	24908652
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	23957453
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	4700	nM	18316521
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	7400	nM	18053728
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	6900	nM	9214729
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	16792412

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 NPC146683 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	112
0.1-0.2	953
0.2-0.3	3784
0.3-0.4	9482
0.4-0.5	7068
0.5-0.6	4133
0.6-0.7	3418
0.7-0.8	1632
0.8-0.85	195
0.85-0.9	86
0.9-0.95	23
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9872	High Similarity	NPC118800
0.963	High Similarity	NPC174619
0.963	High Similarity	NPC153604
0.9375	High Similarity	NPC291320
0.9375	High Similarity	NPC471036
0.9286	High Similarity	NPC80401
0.9286	High Similarity	NPC180849
0.9176	High Similarity	NPC476168
0.9157	High Similarity	NPC165895
0.9157	High Similarity	NPC259009
0.9157	High Similarity	NPC472495
0.9157	High Similarity	NPC472497
0.9146	High Similarity	NPC471034
0.9146	High Similarity	NPC190704
0.9146	High Similarity	NPC102292
0.9146	High Similarity	NPC76518
0.9103	High Similarity	NPC106078
0.907	High Similarity	NPC144739
0.907	High Similarity	NPC59350
0.907	High Similarity	NPC59170
0.907	High Similarity	NPC294263
0.907	High Similarity	NPC181594
0.9048	High Similarity	NPC472739
0.9024	High Similarity	NPC474482
0.9024	High Similarity	NPC475745
0.9	High Similarity	NPC164999
0.8966	High Similarity	NPC215271
0.8966	High Similarity	NPC191094
0.8966	High Similarity	NPC29247
0.8966	High Similarity	NPC261333
0.8966	High Similarity	NPC91772
0.8966	High Similarity	NPC302008
0.8966	High Similarity	NPC292374
0.8966	High Similarity	NPC101233
0.8966	High Similarity	NPC111524
0.8966	High Similarity	NPC153775
0.8966	High Similarity	NPC289539
0.8966	High Similarity	NPC129004
0.8966	High Similarity	NPC104371
0.8953	High Similarity	NPC198242
0.8953	High Similarity	NPC250753
0.8953	High Similarity	NPC211403
0.8953	High Similarity	NPC278106
0.8953	High Similarity	NPC299185
0.8929	High Similarity	NPC4643
0.8929	High Similarity	NPC57469
0.8902	High Similarity	NPC475726
0.8902	High Similarity	NPC472498
0.8902	High Similarity	NPC472743
0.8864	High Similarity	NPC98639
0.8864	High Similarity	NPC138245
0.8864	High Similarity	NPC84018
0.8864	High Similarity	NPC231060
0.8864	High Similarity	NPC29112
0.8851	High Similarity	NPC82138
0.8837	High Similarity	NPC149761
0.8837	High Similarity	NPC100313
0.8837	High Similarity	NPC261994
0.8837	High Similarity	NPC470378
0.8824	High Similarity	NPC328539
0.881	High Similarity	NPC269396
0.881	High Similarity	NPC34190
0.881	High Similarity	NPC472738
0.881	High Similarity	NPC98236
0.878	High Similarity	NPC110780
0.8764	High Similarity	NPC264979
0.8764	High Similarity	NPC104568
0.8764	High Similarity	NPC29410
0.8764	High Similarity	NPC140242
0.8764	High Similarity	NPC200054
0.8764	High Similarity	NPC135548
0.8764	High Similarity	NPC13949
0.875	High Similarity	NPC470385
0.875	High Similarity	NPC470386
0.869	High Similarity	NPC292553
0.8667	High Similarity	NPC10864
0.8652	High Similarity	NPC470232
0.8636	High Similarity	NPC472496
0.8636	High Similarity	NPC224060
0.8636	High Similarity	NPC244356
0.8621	High Similarity	NPC126993
0.8605	High Similarity	NPC143767
0.8605	High Similarity	NPC474719
0.8605	High Similarity	NPC474677
0.8605	High Similarity	NPC131470
0.8588	High Similarity	NPC471042
0.8571	High Similarity	NPC20479
0.8571	High Similarity	NPC38296
0.8571	High Similarity	NPC162459
0.8571	High Similarity	NPC288
0.8571	High Similarity	NPC109059
0.8571	High Similarity	NPC471038
0.8571	High Similarity	NPC474233
0.8571	High Similarity	NPC38471
0.8571	High Similarity	NPC264665
0.8571	High Similarity	NPC98837
0.8571	High Similarity	NPC28864
0.8571	High Similarity	NPC89099
0.8571	High Similarity	NPC74595
0.8556	High Similarity	NPC470387
0.8556	High Similarity	NPC329910
0.8539	High Similarity	NPC64006
0.8539	High Similarity	NPC280804
0.8539	High Similarity	NPC475118
0.8523	High Similarity	NPC168027
0.8523	High Similarity	NPC272746
0.8523	High Similarity	NPC185936
0.8506	High Similarity	NPC119416
0.8506	High Similarity	NPC275740
0.8506	High Similarity	NPC86319
0.85	High Similarity	NPC472486
0.85	High Similarity	NPC472487
0.8478	Intermediate Similarity	NPC127408
0.8478	Intermediate Similarity	NPC55503
0.8478	Intermediate Similarity	NPC470388
0.8478	Intermediate Similarity	NPC293866
0.8478	Intermediate Similarity	NPC156324
0.8478	Intermediate Similarity	NPC291785
0.8471	Intermediate Similarity	NPC294438
0.8471	Intermediate Similarity	NPC264317
0.8452	Intermediate Similarity	NPC175410
0.8444	Intermediate Similarity	NPC210214
0.8444	Intermediate Similarity	NPC470229
0.8434	Intermediate Similarity	NPC328264
0.8415	Intermediate Similarity	NPC201459
0.8409	Intermediate Similarity	NPC85173
0.8409	Intermediate Similarity	NPC183283
0.8409	Intermediate Similarity	NPC46758
0.8395	Intermediate Similarity	NPC471035
0.8395	Intermediate Similarity	NPC472746
0.8395	Intermediate Similarity	NPC212661
0.8395	Intermediate Similarity	NPC149249
0.8391	Intermediate Similarity	NPC471724
0.8391	Intermediate Similarity	NPC193360
0.8387	Intermediate Similarity	NPC163963
0.8387	Intermediate Similarity	NPC52899
0.8387	Intermediate Similarity	NPC60947
0.8387	Intermediate Similarity	NPC289148
0.8387	Intermediate Similarity	NPC46848
0.8387	Intermediate Similarity	NPC471790
0.8387	Intermediate Similarity	NPC252614
0.8375	Intermediate Similarity	NPC21220
0.8375	Intermediate Similarity	NPC125767
0.8372	Intermediate Similarity	NPC12774
0.8372	Intermediate Similarity	NPC72133
0.8372	Intermediate Similarity	NPC2783
0.8352	Intermediate Similarity	NPC192428
0.8333	Intermediate Similarity	NPC477858
0.8333	Intermediate Similarity	NPC145143
0.8333	Intermediate Similarity	NPC303863
0.8333	Intermediate Similarity	NPC46881
0.8333	Intermediate Similarity	NPC47853
0.8333	Intermediate Similarity	NPC471207
0.8315	Intermediate Similarity	NPC63748
0.8313	Intermediate Similarity	NPC472478
0.8298	Intermediate Similarity	NPC309388
0.8298	Intermediate Similarity	NPC214946
0.8298	Intermediate Similarity	NPC304832
0.8298	Intermediate Similarity	NPC286519
0.8298	Intermediate Similarity	NPC148628
0.8298	Intermediate Similarity	NPC76866
0.8298	Intermediate Similarity	NPC275990
0.8298	Intermediate Similarity	NPC475803
0.8298	Intermediate Similarity	NPC272472
0.8298	Intermediate Similarity	NPC246736
0.8298	Intermediate Similarity	NPC88203
0.828	Intermediate Similarity	NPC287676
0.8276	Intermediate Similarity	NPC264005
0.8276	Intermediate Similarity	NPC33768
0.8276	Intermediate Similarity	NPC475740
0.8276	Intermediate Similarity	NPC269360
0.8256	Intermediate Similarity	NPC470574
0.825	Intermediate Similarity	NPC199316
0.825	Intermediate Similarity	NPC102313
0.8242	Intermediate Similarity	NPC266431
0.8242	Intermediate Similarity	NPC41070
0.8242	Intermediate Similarity	NPC142352
0.8235	Intermediate Similarity	NPC471037
0.8228	Intermediate Similarity	NPC89310
0.8222	Intermediate Similarity	NPC12722
0.8222	Intermediate Similarity	NPC69454
0.8214	Intermediate Similarity	NPC164210
0.8214	Intermediate Similarity	NPC103754
0.8214	Intermediate Similarity	NPC474484
0.8211	Intermediate Similarity	NPC87927
0.8211	Intermediate Similarity	NPC139347
0.8211	Intermediate Similarity	NPC122811
0.8211	Intermediate Similarity	NPC277074
0.8211	Intermediate Similarity	NPC209298
0.8211	Intermediate Similarity	NPC216114
0.8211	Intermediate Similarity	NPC470310
0.8202	Intermediate Similarity	NPC191684
0.8193	Intermediate Similarity	NPC472490
0.8193	Intermediate Similarity	NPC476812
0.8191	Intermediate Similarity	NPC81530
0.8191	Intermediate Similarity	NPC14634
0.8191	Intermediate Similarity	NPC148279
0.8191	Intermediate Similarity	NPC71706
0.8182	Intermediate Similarity	NPC158778
0.8182	Intermediate Similarity	NPC471900

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC146683 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	129
0.1-0.2	1688
0.2-0.3	4088
0.3-0.4	2220
0.4-0.5	575
0.5-0.6	180
0.6-0.7	142
0.7-0.8	118
0.8-0.85	18
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8736	High Similarity	NPD6079	Approved
0.8721	High Similarity	NPD5328	Approved
0.8588	High Similarity	NPD3618	Phase 1
0.8471	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.8452	Intermediate Similarity	NPD4788	Approved
0.8352	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.8352	Intermediate Similarity	NPD5221	Approved
0.8352	Intermediate Similarity	NPD5222	Approved
0.8352	Intermediate Similarity	NPD4697	Phase 3
0.8261	Intermediate Similarity	NPD5173	Approved
0.8148	Intermediate Similarity	NPD3703	Phase 2
0.814	Intermediate Similarity	NPD4786	Approved
0.8118	Intermediate Similarity	NPD3667	Approved
0.8085	Intermediate Similarity	NPD5286	Approved
0.8085	Intermediate Similarity	NPD4696	Approved
0.8085	Intermediate Similarity	NPD5285	Approved
0.8065	Intermediate Similarity	NPD4755	Approved
0.8022	Intermediate Similarity	NPD4202	Approved
0.8	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD5223	Approved
0.7975	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD3666	Approved
0.7931	Intermediate Similarity	NPD3133	Approved
0.7931	Intermediate Similarity	NPD3665	Phase 1
0.7917	Intermediate Similarity	NPD5224	Approved
0.7917	Intermediate Similarity	NPD5226	Approved
0.7917	Intermediate Similarity	NPD5225	Approved
0.7917	Intermediate Similarity	NPD4633	Approved
0.7917	Intermediate Similarity	NPD5211	Phase 2
0.7912	Intermediate Similarity	NPD8035	Phase 2
0.7912	Intermediate Similarity	NPD8034	Phase 2
0.7895	Intermediate Similarity	NPD4700	Approved
0.7835	Intermediate Similarity	NPD5175	Approved
0.7835	Intermediate Similarity	NPD5174	Approved
0.7755	Intermediate Similarity	NPD5141	Approved
0.7717	Intermediate Similarity	NPD7515	Phase 2
0.7653	Intermediate Similarity	NPD4754	Approved
0.7619	Intermediate Similarity	NPD6117	Approved
0.76	Intermediate Similarity	NPD5697	Approved
0.759	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD5279	Phase 3
0.7531	Intermediate Similarity	NPD3698	Phase 2
0.7529	Intermediate Similarity	NPD6116	Phase 1
0.7525	Intermediate Similarity	NPD6881	Approved
0.7525	Intermediate Similarity	NPD4730	Approved
0.7525	Intermediate Similarity	NPD6011	Approved
0.7525	Intermediate Similarity	NPD5168	Approved
0.7525	Intermediate Similarity	NPD4729	Approved
0.7525	Intermediate Similarity	NPD6899	Approved
0.7525	Intermediate Similarity	NPD5128	Approved
0.75	Intermediate Similarity	NPD5739	Approved
0.75	Intermediate Similarity	NPD4753	Phase 2
0.75	Intermediate Similarity	NPD7128	Approved
0.75	Intermediate Similarity	NPD4221	Approved
0.75	Intermediate Similarity	NPD6675	Approved
0.75	Intermediate Similarity	NPD6402	Approved
0.75	Intermediate Similarity	NPD4223	Phase 3
0.75	Intermediate Similarity	NPD4768	Approved
0.75	Intermediate Similarity	NPD4767	Approved
0.7476	Intermediate Similarity	NPD6650	Approved
0.7476	Intermediate Similarity	NPD6649	Approved
0.7474	Intermediate Similarity	NPD4629	Approved
0.7474	Intermediate Similarity	NPD5210	Approved
0.7471	Intermediate Similarity	NPD7525	Registered
0.7468	Intermediate Similarity	NPD3171	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD6373	Approved
0.7451	Intermediate Similarity	NPD6372	Approved
0.7451	Intermediate Similarity	NPD6014	Approved
0.7451	Intermediate Similarity	NPD6012	Approved
0.7451	Intermediate Similarity	NPD6013	Approved
0.7447	Intermediate Similarity	NPD6399	Phase 3
0.7442	Intermediate Similarity	NPD6115	Approved
0.7442	Intermediate Similarity	NPD6697	Approved
0.7442	Intermediate Similarity	NPD6118	Approved
0.7442	Intermediate Similarity	NPD6114	Approved
0.7439	Intermediate Similarity	NPD4244	Approved
0.7439	Intermediate Similarity	NPD4245	Approved
0.7439	Intermediate Similarity	NPD4789	Approved
0.7426	Intermediate Similarity	NPD5701	Approved
0.7407	Intermediate Similarity	NPD5361	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD5360	Phase 3
0.7379	Intermediate Similarity	NPD5251	Approved
0.7379	Intermediate Similarity	NPD5247	Approved
0.7379	Intermediate Similarity	NPD5249	Phase 3
0.7379	Intermediate Similarity	NPD5134	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD5248	Approved
0.7379	Intermediate Similarity	NPD5135	Approved
0.7379	Intermediate Similarity	NPD5169	Approved
0.7379	Intermediate Similarity	NPD7290	Approved
0.7379	Intermediate Similarity	NPD5250	Approved
0.7379	Intermediate Similarity	NPD4634	Approved
0.7379	Intermediate Similarity	NPD7102	Approved
0.7379	Intermediate Similarity	NPD6883	Approved
0.7368	Intermediate Similarity	NPD7748	Approved
0.7353	Intermediate Similarity	NPD7320	Approved
0.7333	Intermediate Similarity	NPD3668	Phase 3
0.7333	Intermediate Similarity	NPD4197	Approved
0.732	Intermediate Similarity	NPD7902	Approved
0.7308	Intermediate Similarity	NPD5216	Approved
0.7308	Intermediate Similarity	NPD6869	Approved
0.7308	Intermediate Similarity	NPD6847	Approved
0.7308	Intermediate Similarity	NPD5217	Approved
0.7308	Intermediate Similarity	NPD5215	Approved
0.7308	Intermediate Similarity	NPD8130	Phase 1
0.7308	Intermediate Similarity	NPD5127	Approved
0.7308	Intermediate Similarity	NPD6617	Approved
0.7253	Intermediate Similarity	NPD5329	Approved
0.7241	Intermediate Similarity	NPD3617	Approved
0.7241	Intermediate Similarity	NPD3671	Phase 1
0.7238	Intermediate Similarity	NPD6882	Approved
0.7238	Intermediate Similarity	NPD8297	Approved
0.7174	Intermediate Similarity	NPD4688	Approved
0.7174	Intermediate Similarity	NPD5205	Approved
0.7174	Intermediate Similarity	NPD5690	Phase 2
0.7174	Intermediate Similarity	NPD4689	Approved
0.7174	Intermediate Similarity	NPD4690	Approved
0.7174	Intermediate Similarity	NPD4138	Approved
0.7174	Intermediate Similarity	NPD4693	Phase 3
0.717	Intermediate Similarity	NPD4632	Approved
0.716	Intermediate Similarity	NPD4224	Phase 2
0.7143	Intermediate Similarity	NPD4758	Discontinued
0.7143	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD5167	Approved
0.7097	Intermediate Similarity	NPD3573	Approved
0.7093	Intermediate Similarity	NPD7339	Approved
0.7093	Intermediate Similarity	NPD6942	Approved
0.7079	Intermediate Similarity	NPD4695	Discontinued
0.7071	Intermediate Similarity	NPD7638	Approved
0.7037	Intermediate Similarity	NPD6868	Approved
0.7037	Intermediate Similarity	NPD6274	Approved
0.7021	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.701	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.701	Intermediate Similarity	NPD7900	Approved
0.7	Intermediate Similarity	NPD7640	Approved
0.7	Intermediate Similarity	NPD7639	Approved
0.699	Remote Similarity	NPD6008	Approved
0.6989	Remote Similarity	NPD5280	Approved
0.6989	Remote Similarity	NPD7521	Approved
0.6989	Remote Similarity	NPD5330	Approved
0.6989	Remote Similarity	NPD4694	Approved
0.6989	Remote Similarity	NPD6409	Approved
0.6989	Remote Similarity	NPD6684	Approved
0.6989	Remote Similarity	NPD7334	Approved
0.6989	Remote Similarity	NPD7146	Approved
0.6972	Remote Similarity	NPD6009	Approved
0.6972	Remote Similarity	NPD6317	Approved
0.697	Remote Similarity	NPD6084	Phase 2
0.697	Remote Similarity	NPD6083	Phase 2
0.6966	Remote Similarity	NPD4195	Approved
0.6966	Remote Similarity	NPD7645	Phase 2
0.6909	Remote Similarity	NPD6314	Approved
0.6909	Remote Similarity	NPD6335	Approved
0.6909	Remote Similarity	NPD6313	Approved
0.69	Remote Similarity	NPD5696	Approved
0.6875	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD7100	Approved
0.6847	Remote Similarity	NPD7101	Approved
0.6842	Remote Similarity	NPD5737	Approved
0.6842	Remote Similarity	NPD6903	Approved
0.6842	Remote Similarity	NPD6672	Approved
0.6824	Remote Similarity	NPD4691	Approved
0.6824	Remote Similarity	NPD4747	Approved
0.6818	Remote Similarity	NPD7115	Discovery
0.6813	Remote Similarity	NPD4139	Approved
0.6813	Remote Similarity	NPD4692	Approved
0.6809	Remote Similarity	NPD4623	Approved
0.6809	Remote Similarity	NPD4519	Discontinued
0.6804	Remote Similarity	NPD5284	Approved
0.6804	Remote Similarity	NPD5281	Approved
0.6786	Remote Similarity	NPD6319	Approved
0.6786	Remote Similarity	NPD6054	Approved
0.6768	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD5695	Phase 3
0.6744	Remote Similarity	NPD6081	Approved
0.6733	Remote Similarity	NPD5290	Discontinued
0.6726	Remote Similarity	NPD6015	Approved
0.6726	Remote Similarity	NPD5983	Phase 2
0.6726	Remote Similarity	NPD6016	Approved
0.6706	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD4137	Phase 3
0.6705	Remote Similarity	NPD3702	Approved
0.6667	Remote Similarity	NPD5364	Discontinued
0.6667	Remote Similarity	NPD5988	Approved
0.6667	Remote Similarity	NPD6001	Approved
0.6667	Remote Similarity	NPD6370	Approved
0.6637	Remote Similarity	NPD6059	Approved
0.6609	Remote Similarity	NPD7604	Phase 2
0.6591	Remote Similarity	NPD6926	Approved
0.6591	Remote Similarity	NPD6924	Approved
0.6591	Remote Similarity	NPD4058	Approved
0.6579	Remote Similarity	NPD6909	Approved
0.6579	Remote Similarity	NPD6908	Approved
0.6569	Remote Similarity	NPD4225	Approved
0.6552	Remote Similarity	NPD5777	Approved
0.6552	Remote Similarity	NPD7492	Approved
0.6542	Remote Similarity	NPD5345	Clinical (unspecified phase)

Structure

NPC146683 OpenBabel07101719522D 23 26 0 0 1 0 0 0 0 0999 V2000 -1.4576 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 1.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 -0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 0.3600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5630 1.1691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2472 0.7201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8709 1.8002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.7201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0896 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 1.0801 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 -0.3405 2.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 2.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 9 1 1 0 0 0 13 16 1 0 0 0 0 13 21 1 6 0 0 0 14 18 1 0 0 0 0 14 19 1 1 0 0 0 15 18 1 0 0 0 0 15 22 1 1 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 19 4 1 1 0 0 0 20 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	71577509
ChEMBL	CHEMBL2334474
ZINC

Physicochemical Properties

Molecular Weight:	318.22
ALogP:	0.1446
MLogP:	3.33
XLogP:	2.36
# Rotatable Bonds:	5
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	23

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