NPASS Natural Product

Natural Product: NPC97316

Natural Product ID:	NPC97316
Common Name:	Tenuifolin
IUPAC Name:
Synonyms:	tenuifolin
Molecular Formula:	C18H16O4
Standard InCHIKey:	IGHVWFLGYLMNRM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H16O4/c1-20-13-4-5-14-11(6-13)2-3-12(9-19)15-7-17-18(8-16(14)15)22-10-21-17/h3-8,19H,2,9-10H2,1H3
Canonical SMILES:	COc1ccc2c(c1)CC=C(c1c2cc2OCOc2c1)CO
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO5489	Cinnamomum tenuifolium	Species	Lauraceae	Eukaryota	Stems	PMID[19754130]
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota		HerDing*
NPO31404	Bufo melanostictus	Species	Bufonidae	Eukaryota		HerDing*
NPO11981	Bufo gargarizans	Species	Bufonidae	Eukaryota		TCMID*
NPO8733	Duttaphrynus melanostictus	Species	Bufonidae	Eukaryota		TCMID*
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT90	Cell Line	DU-145	Homo sapiens	IC50	>	500000	nM	19754130
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	223000	nM	19754130

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 NPC97316 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	235
0.1-0.2	1106
0.2-0.3	2165
0.3-0.4	6577
0.4-0.5	7099
0.5-0.6	2972
0.6-0.7	7360
0.7-0.8	2671
0.8-0.85	546
0.85-0.9	148
0.9-0.95	10
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9231	High Similarity	NPC104077
0.9231	High Similarity	NPC147616
0.9231	High Similarity	NPC219671
0.9231	High Similarity	NPC259742
0.9141	High Similarity	NPC106511
0.9084	High Similarity	NPC106739
0.9084	High Similarity	NPC471505
0.9044	High Similarity	NPC48309
0.9044	High Similarity	NPC60249
0.9015	High Similarity	NPC196937
0.8976	High Similarity	NPC249788
0.8971	High Similarity	NPC76871
0.8931	High Similarity	NPC63574
0.8915	High Similarity	NPC40352
0.8915	High Similarity	NPC213711
0.8915	High Similarity	NPC274356
0.8905	High Similarity	NPC229172
0.8905	High Similarity	NPC230538
0.8905	High Similarity	NPC103637
0.8905	High Similarity	NPC36531
0.8881	High Similarity	NPC101624
0.8881	High Similarity	NPC135777
0.8881	High Similarity	NPC142547
0.8881	High Similarity	NPC184938
0.8881	High Similarity	NPC18576
0.8841	High Similarity	NPC324962
0.881	High Similarity	NPC344161
0.8806	High Similarity	NPC47181
0.8797	High Similarity	NPC227002
0.8788	High Similarity	NPC275950
0.8788	High Similarity	NPC173308
0.8788	High Similarity	NPC181079
0.8779	High Similarity	NPC226862
0.8779	High Similarity	NPC470084
0.8779	High Similarity	NPC165128
0.8779	High Similarity	NPC158471
0.8779	High Similarity	NPC57119
0.8777	High Similarity	NPC172171
0.8777	High Similarity	NPC239254
0.8769	High Similarity	NPC206882
0.875	High Similarity	NPC474039
0.875	High Similarity	NPC185908
0.8741	High Similarity	NPC174191
0.8741	High Similarity	NPC150534
0.8731	High Similarity	NPC169973
0.8731	High Similarity	NPC112237
0.8731	High Similarity	NPC58585
0.8722	High Similarity	NPC476345
0.8714	High Similarity	NPC166506
0.8714	High Similarity	NPC110763
0.8714	High Similarity	NPC475868
0.8714	High Similarity	NPC189239
0.8714	High Similarity	NPC197352
0.8705	High Similarity	NPC265154
0.8696	High Similarity	NPC472711
0.8692	High Similarity	NPC148627
0.8692	High Similarity	NPC17348
0.8686	High Similarity	NPC123526
0.8686	High Similarity	NPC201404
0.8686	High Similarity	NPC88640
0.8686	High Similarity	NPC53722
0.8686	High Similarity	NPC193666
0.8686	High Similarity	NPC290714
0.8682	High Similarity	NPC471693
0.8676	High Similarity	NPC25695
0.8676	High Similarity	NPC172818
0.8672	High Similarity	NPC80241
0.8672	High Similarity	NPC301641
0.8651	High Similarity	NPC474040
0.8647	High Similarity	NPC145305
0.8647	High Similarity	NPC134764
0.8647	High Similarity	NPC92164
0.8647	High Similarity	NPC241522
0.8647	High Similarity	NPC64201
0.8647	High Similarity	NPC77040
0.8647	High Similarity	NPC171550
0.8647	High Similarity	NPC184814
0.8647	High Similarity	NPC233224
0.8647	High Similarity	NPC271208
0.8647	High Similarity	NPC187998
0.8647	High Similarity	NPC42300
0.8647	High Similarity	NPC242807
0.8647	High Similarity	NPC174495
0.8647	High Similarity	NPC257582
0.8647	High Similarity	NPC153739
0.8643	High Similarity	NPC73467
0.8643	High Similarity	NPC121661
0.8636	High Similarity	NPC129570
0.8636	High Similarity	NPC45774
0.8636	High Similarity	NPC128208
0.8636	High Similarity	NPC184733
0.8636	High Similarity	NPC282703
0.8636	High Similarity	NPC11258
0.8636	High Similarity	NPC21867
0.8633	High Similarity	NPC133934
0.8633	High Similarity	NPC184684
0.8633	High Similarity	NPC184641
0.8633	High Similarity	NPC302506
0.8613	High Similarity	NPC283949
0.8613	High Similarity	NPC469981
0.8603	High Similarity	NPC474139
0.8603	High Similarity	NPC236522
0.8593	High Similarity	NPC471391
0.8593	High Similarity	NPC471390
0.8593	High Similarity	NPC32778
0.8582	High Similarity	NPC82111
0.8582	High Similarity	NPC192255
0.8582	High Similarity	NPC227160
0.8582	High Similarity	NPC277804
0.8571	High Similarity	NPC470633
0.8571	High Similarity	NPC474808
0.8571	High Similarity	NPC46092
0.8571	High Similarity	NPC228769
0.8571	High Similarity	NPC475875
0.8571	High Similarity	NPC477898
0.8571	High Similarity	NPC470950
0.8571	High Similarity	NPC185307
0.8561	High Similarity	NPC118533
0.8561	High Similarity	NPC177167
0.8561	High Similarity	NPC5428
0.8561	High Similarity	NPC100129
0.8561	High Similarity	NPC165045
0.8551	High Similarity	NPC156376
0.854	High Similarity	NPC52277
0.854	High Similarity	NPC199459
0.854	High Similarity	NPC197166
0.854	High Similarity	NPC177035
0.8538	High Similarity	NPC317769
0.8538	High Similarity	NPC31344
0.8531	High Similarity	NPC304821
0.8531	High Similarity	NPC316676
0.8531	High Similarity	NPC325720
0.8529	High Similarity	NPC470881
0.8529	High Similarity	NPC145722
0.8529	High Similarity	NPC256776
0.8529	High Similarity	NPC471942
0.8529	High Similarity	NPC185680
0.8527	High Similarity	NPC216929
0.8527	High Similarity	NPC57268
0.8527	High Similarity	NPC65933
0.8527	High Similarity	NPC312713
0.8527	High Similarity	NPC126935
0.8527	High Similarity	NPC172676
0.8521	High Similarity	NPC252286
0.8521	High Similarity	NPC154971
0.8519	High Similarity	NPC7744
0.8511	High Similarity	NPC84181
0.8511	High Similarity	NPC470235
0.8511	High Similarity	NPC129417
0.8511	High Similarity	NPC283995
0.8511	High Similarity	NPC179521
0.8507	High Similarity	NPC143483
0.8504	High Similarity	NPC474214
0.85	High Similarity	NPC476356
0.85	High Similarity	NPC246947
0.85	High Similarity	NPC191231
0.85	High Similarity	NPC41782
0.85	High Similarity	NPC253878
0.8496	Intermediate Similarity	NPC472968
0.8489	Intermediate Similarity	NPC56091
0.8489	Intermediate Similarity	NPC284464
0.8489	Intermediate Similarity	NPC46591
0.8489	Intermediate Similarity	NPC216434
0.8489	Intermediate Similarity	NPC103448
0.8489	Intermediate Similarity	NPC177868
0.8489	Intermediate Similarity	NPC226547
0.8485	Intermediate Similarity	NPC473960
0.8478	Intermediate Similarity	NPC196420
0.8478	Intermediate Similarity	NPC101807
0.8473	Intermediate Similarity	NPC109822
0.8473	Intermediate Similarity	NPC94276
0.8462	Intermediate Similarity	NPC85488
0.8462	Intermediate Similarity	NPC71090
0.8456	Intermediate Similarity	NPC266848
0.8456	Intermediate Similarity	NPC25821
0.8456	Intermediate Similarity	NPC6836
0.8456	Intermediate Similarity	NPC26394
0.8456	Intermediate Similarity	NPC136750
0.8451	Intermediate Similarity	NPC22150
0.8451	Intermediate Similarity	NPC18979
0.8451	Intermediate Similarity	NPC43508
0.8451	Intermediate Similarity	NPC38041
0.8451	Intermediate Similarity	NPC476301
0.8451	Intermediate Similarity	NPC272619
0.8451	Intermediate Similarity	NPC286245
0.8451	Intermediate Similarity	NPC279298
0.845	Intermediate Similarity	NPC207613
0.8444	Intermediate Similarity	NPC161557
0.8444	Intermediate Similarity	NPC248307
0.8444	Intermediate Similarity	NPC27843
0.8444	Intermediate Similarity	NPC115207
0.8444	Intermediate Similarity	NPC158079
0.8444	Intermediate Similarity	NPC65942
0.8444	Intermediate Similarity	NPC228346
0.8444	Intermediate Similarity	NPC7171
0.8444	Intermediate Similarity	NPC40432
0.844	Intermediate Similarity	NPC255566
0.844	Intermediate Similarity	NPC298317
0.8438	Intermediate Similarity	NPC474320
0.8433	Intermediate Similarity	NPC270849

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC97316 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	236
0.1-0.2	881
0.2-0.3	1342
0.3-0.4	2704
0.4-0.5	2040
0.5-0.6	1128
0.6-0.7	696
0.7-0.8	128
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8819	High Similarity	NPD3705	Approved
0.8438	Intermediate Similarity	NPD1357	Approved
0.8296	Intermediate Similarity	NPD3027	Phase 3
0.8254	Intermediate Similarity	NPD5283	Phase 1
0.8121	Intermediate Similarity	NPD37	Approved
0.8069	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7961	Intermediate Similarity	NPD4966	Approved
0.7961	Intermediate Similarity	NPD4965	Approved
0.7961	Intermediate Similarity	NPD4967	Phase 2
0.7857	Intermediate Similarity	NPD3620	Phase 2
0.7857	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD228	Approved
0.7793	Intermediate Similarity	NPD6674	Discontinued
0.7756	Intermediate Similarity	NPD7199	Phase 2
0.7742	Intermediate Similarity	NPD6234	Discontinued
0.7606	Intermediate Similarity	NPD1613	Approved
0.7606	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD4060	Phase 1
0.7597	Intermediate Similarity	NPD2978	Approved
0.7597	Intermediate Similarity	NPD2977	Approved
0.7591	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7591	Intermediate Similarity	NPD2982	Phase 2
0.7591	Intermediate Similarity	NPD2983	Phase 2
0.7591	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD5110	Phase 2
0.7589	Intermediate Similarity	NPD5111	Phase 2
0.7589	Intermediate Similarity	NPD5109	Approved
0.7551	Intermediate Similarity	NPD4237	Approved
0.7551	Intermediate Similarity	NPD4236	Phase 3
0.7547	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD1375	Discontinued
0.7534	Intermediate Similarity	NPD7266	Discontinued
0.7519	Intermediate Similarity	NPD3022	Approved
0.7519	Intermediate Similarity	NPD3021	Approved
0.7518	Intermediate Similarity	NPD2981	Phase 2
0.7517	Intermediate Similarity	NPD4108	Discontinued
0.7516	Intermediate Similarity	NPD7228	Approved
0.75	Intermediate Similarity	NPD2861	Phase 2
0.75	Intermediate Similarity	NPD3018	Phase 2
0.7463	Intermediate Similarity	NPD5536	Phase 2
0.745	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7445	Intermediate Similarity	NPD1091	Approved
0.7444	Intermediate Similarity	NPD7157	Approved
0.7444	Intermediate Similarity	NPD709	Approved
0.7442	Intermediate Similarity	NPD2684	Approved
0.7434	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD3060	Approved
0.7426	Intermediate Similarity	NPD5126	Approved
0.7426	Intermediate Similarity	NPD5125	Phase 3
0.7403	Intermediate Similarity	NPD7028	Phase 2
0.74	Intermediate Similarity	NPD5058	Phase 3
0.7376	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD7843	Approved
0.7338	Intermediate Similarity	NPD4005	Discontinued
0.7333	Intermediate Similarity	NPD5241	Discontinued
0.7325	Intermediate Similarity	NPD2563	Approved
0.7325	Intermediate Similarity	NPD2560	Approved
0.7324	Intermediate Similarity	NPD4908	Phase 1
0.7315	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD5735	Approved
0.731	Intermediate Similarity	NPD3657	Discovery
0.7299	Intermediate Similarity	NPD4626	Approved
0.7297	Intermediate Similarity	NPD5762	Approved
0.7297	Intermediate Similarity	NPD5763	Approved
0.7286	Intermediate Similarity	NPD1283	Approved
0.7273	Intermediate Similarity	NPD4625	Phase 3
0.7267	Intermediate Similarity	NPD4110	Phase 3
0.7267	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD4140	Approved
0.7241	Intermediate Similarity	NPD1558	Phase 1
0.7229	Intermediate Similarity	NPD7240	Approved
0.7226	Intermediate Similarity	NPD1651	Approved
0.7222	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD1669	Approved
0.7195	Intermediate Similarity	NPD3818	Discontinued
0.7194	Intermediate Similarity	NPD1610	Phase 2
0.7183	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD4624	Approved
0.7171	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD8651	Approved
0.7161	Intermediate Similarity	NPD1653	Approved
0.716	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD7095	Approved
0.7152	Intermediate Similarity	NPD4628	Phase 3
0.7152	Intermediate Similarity	NPD6331	Phase 2
0.7125	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD2238	Phase 2
0.7105	Intermediate Similarity	NPD2677	Approved
0.7105	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD5691	Approved
0.7101	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD5327	Phase 3
0.7092	Intermediate Similarity	NPD3685	Discontinued
0.7087	Intermediate Similarity	NPD3020	Approved
0.7083	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD4123	Phase 3
0.7075	Intermediate Similarity	NPD6355	Discontinued
0.7071	Intermediate Similarity	NPD1281	Approved
0.7071	Intermediate Similarity	NPD3092	Approved
0.7067	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6584	Phase 3
0.7055	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD554	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD6232	Discontinued
0.7055	Intermediate Similarity	NPD6071	Discontinued
0.705	Intermediate Similarity	NPD5846	Approved
0.705	Intermediate Similarity	NPD6516	Phase 2
0.7048	Intermediate Similarity	NPD5844	Phase 1
0.7047	Intermediate Similarity	NPD5588	Approved
0.7042	Intermediate Similarity	NPD6696	Suspended
0.7039	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD3091	Approved
0.7029	Intermediate Similarity	NPD1548	Phase 1
0.7021	Intermediate Similarity	NPD1608	Approved
0.7021	Intermediate Similarity	NPD2233	Approved
0.7021	Intermediate Similarity	NPD2230	Approved
0.7021	Intermediate Similarity	NPD2232	Approved
0.7021	Intermediate Similarity	NPD1840	Phase 2
0.702	Intermediate Similarity	NPD2808	Discontinued
0.702	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD5604	Discontinued
0.7019	Intermediate Similarity	NPD4055	Discovery
0.7013	Intermediate Similarity	NPD4357	Discontinued
0.7012	Intermediate Similarity	NPD2970	Approved
0.7012	Intermediate Similarity	NPD2969	Approved
0.7007	Intermediate Similarity	NPD2979	Phase 3
0.7006	Intermediate Similarity	NPD7074	Phase 3
0.7	Intermediate Similarity	NPD2358	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2438	Suspended
0.7	Intermediate Similarity	NPD3847	Discontinued
0.7	Intermediate Similarity	NPD2161	Phase 2
0.6993	Remote Similarity	NPD3094	Phase 2
0.6992	Remote Similarity	NPD5451	Approved
0.6984	Remote Similarity	NPD2859	Approved
0.6984	Remote Similarity	NPD2860	Approved
0.6981	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.698	Remote Similarity	NPD4536	Approved
0.698	Remote Similarity	NPD6895	Approved
0.698	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.698	Remote Similarity	NPD6896	Approved
0.698	Remote Similarity	NPD4538	Approved
0.6974	Remote Similarity	NPD5177	Phase 3
0.6974	Remote Similarity	NPD4162	Approved
0.6963	Remote Similarity	NPD5535	Approved
0.6957	Remote Similarity	NPD3882	Suspended
0.6954	Remote Similarity	NPD3540	Phase 1
0.6951	Remote Similarity	NPD3051	Approved
0.6948	Remote Similarity	NPD7124	Phase 2
0.6946	Remote Similarity	NPD7054	Approved
0.6943	Remote Similarity	NPD3686	Approved
0.6943	Remote Similarity	NPD3687	Approved
0.6939	Remote Similarity	NPD2674	Phase 3
0.6937	Remote Similarity	NPD8455	Phase 2
0.6937	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD5772	Approved
0.6937	Remote Similarity	NPD5773	Approved
0.6934	Remote Similarity	NPD6671	Approved
0.6933	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD3095	Discontinued
0.6929	Remote Similarity	NPD2668	Approved
0.6929	Remote Similarity	NPD2667	Approved
0.6928	Remote Similarity	NPD7473	Discontinued
0.6928	Remote Similarity	NPD3892	Phase 2
0.6923	Remote Similarity	NPD2922	Phase 1
0.6923	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7685	Pre-registration
0.6918	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD4097	Suspended
0.6913	Remote Similarity	NPD6353	Approved
0.6913	Remote Similarity	NPD2492	Phase 1
0.6908	Remote Similarity	NPD7037	Approved
0.6905	Remote Similarity	NPD2934	Approved
0.6905	Remote Similarity	NPD2933	Approved
0.6905	Remote Similarity	NPD7472	Approved
0.6894	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD968	Approved
0.6892	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.689	Remote Similarity	NPD8127	Discontinued
0.6887	Remote Similarity	NPD3539	Phase 1
0.6879	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD3496	Discontinued
0.6875	Remote Similarity	NPD1934	Approved
0.6875	Remote Similarity	NPD4339	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD5718	Phase 2
0.6871	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD6798	Discontinued
0.6871	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD3764	Approved
0.6867	Remote Similarity	NPD27	Approved
0.6867	Remote Similarity	NPD2489	Approved
0.6859	Remote Similarity	NPD4739	Approved
0.6859	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD3444	Approved
0.6857	Remote Similarity	NPD3443	Approved
0.6857	Remote Similarity	NPD3445	Approved
0.6855	Remote Similarity	NPD4678	Approved

Structure

CID97316 OpenBabel06191715432D 22 25 0 0 0 0 0 0 0 0999 V2000 6.0277 -1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 2.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6941 2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2809 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 -0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 3.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 2.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 2.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 4.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0128 -0.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 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 20 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44557485
ChEMBL	CHEMBL1077894
ZINC

Physicochemical Properties

Molecular Weight:	296.10
ALogP:	-0.2098
MLogP:	3
XLogP:	2.683
# Rotatable Bonds:	4
Polar Surface Area:	47.92
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	22

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