NPASS Natural Product

Natural Product: NPC323440

Natural Product ID:	NPC323440
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C19H22O4
Standard InCHIKey:	PKEGICXVZMKJPR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20,22H,4-5,8-9H2,1-3H3
Canonical SMILES:	OCC(C1=C(O)C(=O)c2c(C1=O)ccc1c2CCCC1(C)C)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
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota				TCM_Taiwan*

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Tissue	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2847	Tissue	Thoracic aorta	Rattus norvegicus	Inhibition	=	59.18	%	20637608
NPT2847	Tissue	Thoracic aorta	Rattus norvegicus	IC50	=	480000	nM	20637608

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 NPC323440 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	172
0.1-0.2	849
0.2-0.3	1528
0.3-0.4	4211
0.4-0.5	9164
0.5-0.6	10564
0.6-0.7	3789
0.7-0.8	536
0.8-0.85	57
0.85-0.9	11
0.9-0.95	4
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC80605
1.0	High Similarity	NPC222968
0.9554	High Similarity	NPC318173
0.9541	High Similarity	NPC143768
0.9231	High Similarity	NPC328107
0.9099	High Similarity	NPC292834
0.9018	High Similarity	NPC470253
0.9009	High Similarity	NPC265513
0.8938	High Similarity	NPC326664
0.8908	High Similarity	NPC318067
0.887	High Similarity	NPC469843
0.8803	High Similarity	NPC476645
0.8727	High Similarity	NPC172483
0.8696	High Similarity	NPC215419
0.8649	High Similarity	NPC100767
0.8644	High Similarity	NPC202015
0.8559	High Similarity	NPC471186
0.8545	High Similarity	NPC274443
0.85	High Similarity	NPC472981
0.8487	Intermediate Similarity	NPC204784
0.8468	Intermediate Similarity	NPC478165
0.8468	Intermediate Similarity	NPC478162
0.8455	Intermediate Similarity	NPC244427
0.8455	Intermediate Similarity	NPC222390
0.8448	Intermediate Similarity	NPC471721
0.8435	Intermediate Similarity	NPC471189
0.8435	Intermediate Similarity	NPC218855
0.8435	Intermediate Similarity	NPC186128
0.8393	Intermediate Similarity	NPC134120
0.8378	Intermediate Similarity	NPC247976
0.8374	Intermediate Similarity	NPC295664
0.8362	Intermediate Similarity	NPC93287
0.8348	Intermediate Similarity	NPC137315
0.832	Intermediate Similarity	NPC51448
0.832	Intermediate Similarity	NPC115797
0.8295	Intermediate Similarity	NPC23894
0.8293	Intermediate Similarity	NPC51079
0.8291	Intermediate Similarity	NPC241851
0.8291	Intermediate Similarity	NPC234637
0.8291	Intermediate Similarity	NPC196673
0.8291	Intermediate Similarity	NPC130591
0.8264	Intermediate Similarity	NPC77000
0.8264	Intermediate Similarity	NPC238861
0.8246	Intermediate Similarity	NPC112903
0.8205	Intermediate Similarity	NPC471481
0.819	Intermediate Similarity	NPC474057
0.8182	Intermediate Similarity	NPC134882
0.8158	Intermediate Similarity	NPC185763
0.8158	Intermediate Similarity	NPC142326
0.8158	Intermediate Similarity	NPC94751
0.8158	Intermediate Similarity	NPC83409
0.8154	Intermediate Similarity	NPC474659
0.8145	Intermediate Similarity	NPC85511
0.8142	Intermediate Similarity	NPC329282
0.8136	Intermediate Similarity	NPC67377
0.813	Intermediate Similarity	NPC167323
0.813	Intermediate Similarity	NPC269923
0.812	Intermediate Similarity	NPC280789
0.812	Intermediate Similarity	NPC471188
0.8115	Intermediate Similarity	NPC105709
0.8091	Intermediate Similarity	NPC156021
0.8091	Intermediate Similarity	NPC239185
0.8091	Intermediate Similarity	NPC265220
0.8087	Intermediate Similarity	NPC203732
0.8077	Intermediate Similarity	NPC310662
0.8067	Intermediate Similarity	NPC93181
0.8065	Intermediate Similarity	NPC65627
0.8049	Intermediate Similarity	NPC476234
0.8036	Intermediate Similarity	NPC476993
0.8036	Intermediate Similarity	NPC109514
0.8018	Intermediate Similarity	NPC75724
0.8017	Intermediate Similarity	NPC61651
0.8017	Intermediate Similarity	NPC470252
0.8016	Intermediate Similarity	NPC294050
0.8016	Intermediate Similarity	NPC328997
0.8015	Intermediate Similarity	NPC212207
0.797	Intermediate Similarity	NPC475957
0.7967	Intermediate Similarity	NPC472679
0.7967	Intermediate Similarity	NPC472680
0.7939	Intermediate Similarity	NPC78307
0.7917	Intermediate Similarity	NPC228936
0.7917	Intermediate Similarity	NPC470764
0.7907	Intermediate Similarity	NPC171460
0.7907	Intermediate Similarity	NPC471832
0.7903	Intermediate Similarity	NPC144547
0.7895	Intermediate Similarity	NPC329556
0.7891	Intermediate Similarity	NPC316553
0.7879	Intermediate Similarity	NPC202225
0.7876	Intermediate Similarity	NPC112552
0.7874	Intermediate Similarity	NPC236405
0.7863	Intermediate Similarity	NPC192577
0.7857	Intermediate Similarity	NPC49994
0.7857	Intermediate Similarity	NPC325740
0.7857	Intermediate Similarity	NPC472681
0.7851	Intermediate Similarity	NPC135730
0.7838	Intermediate Similarity	NPC185208
0.7838	Intermediate Similarity	NPC219573
0.7823	Intermediate Similarity	NPC289432
0.7823	Intermediate Similarity	NPC988
0.7818	Intermediate Similarity	NPC238219
0.7812	Intermediate Similarity	NPC146239
0.7812	Intermediate Similarity	NPC81135
0.7812	Intermediate Similarity	NPC474106
0.7787	Intermediate Similarity	NPC212891
0.7787	Intermediate Similarity	NPC158157
0.7786	Intermediate Similarity	NPC471851
0.7769	Intermediate Similarity	NPC217111
0.7769	Intermediate Similarity	NPC49272
0.7769	Intermediate Similarity	NPC474095
0.7761	Intermediate Similarity	NPC474311
0.7752	Intermediate Similarity	NPC72667
0.775	Intermediate Similarity	NPC13784
0.7748	Intermediate Similarity	NPC260233
0.7742	Intermediate Similarity	NPC472708
0.7727	Intermediate Similarity	NPC59677
0.7727	Intermediate Similarity	NPC144257
0.7727	Intermediate Similarity	NPC323420
0.7727	Intermediate Similarity	NPC155232
0.7727	Intermediate Similarity	NPC153885
0.7724	Intermediate Similarity	NPC471553
0.7719	Intermediate Similarity	NPC225079
0.7719	Intermediate Similarity	NPC136810
0.7719	Intermediate Similarity	NPC128248
0.7719	Intermediate Similarity	NPC133809
0.7717	Intermediate Similarity	NPC12881
0.7717	Intermediate Similarity	NPC140118
0.771	Intermediate Similarity	NPC27659
0.7705	Intermediate Similarity	NPC9274
0.7705	Intermediate Similarity	NPC260886
0.7699	Intermediate Similarity	NPC145052
0.7692	Intermediate Similarity	NPC37914
0.7687	Intermediate Similarity	NPC309056
0.7686	Intermediate Similarity	NPC294458
0.7686	Intermediate Similarity	NPC196075
0.7681	Intermediate Similarity	NPC248068
0.768	Intermediate Similarity	NPC232958
0.7674	Intermediate Similarity	NPC254492
0.7674	Intermediate Similarity	NPC71610
0.7674	Intermediate Similarity	NPC15837
0.7667	Intermediate Similarity	NPC66208
0.7661	Intermediate Similarity	NPC472697
0.7661	Intermediate Similarity	NPC472698
0.7658	Intermediate Similarity	NPC34243
0.7652	Intermediate Similarity	NPC17083
0.7647	Intermediate Similarity	NPC230811
0.7643	Intermediate Similarity	NPC478160
0.7636	Intermediate Similarity	NPC133461
0.7634	Intermediate Similarity	NPC25736
0.763	Intermediate Similarity	NPC471670
0.7627	Intermediate Similarity	NPC21929
0.7627	Intermediate Similarity	NPC211439
0.7627	Intermediate Similarity	NPC470391
0.7627	Intermediate Similarity	NPC470007
0.7626	Intermediate Similarity	NPC478164
0.7623	Intermediate Similarity	NPC186933
0.7615	Intermediate Similarity	NPC84672
0.7615	Intermediate Similarity	NPC176130
0.7615	Intermediate Similarity	NPC78364
0.7615	Intermediate Similarity	NPC69424
0.7603	Intermediate Similarity	NPC469547
0.7594	Intermediate Similarity	NPC58685
0.7583	Intermediate Similarity	NPC291799
0.7583	Intermediate Similarity	NPC475002
0.7583	Intermediate Similarity	NPC95126
0.7581	Intermediate Similarity	NPC268930
0.7576	Intermediate Similarity	NPC31799
0.7576	Intermediate Similarity	NPC136588
0.7576	Intermediate Similarity	NPC199253
0.7576	Intermediate Similarity	NPC108129
0.7568	Intermediate Similarity	NPC1682
0.7568	Intermediate Similarity	NPC188844
0.7561	Intermediate Similarity	NPC62138
0.7559	Intermediate Similarity	NPC293831
0.7559	Intermediate Similarity	NPC369
0.7557	Intermediate Similarity	NPC3009
0.7557	Intermediate Similarity	NPC96024
0.7545	Intermediate Similarity	NPC173413
0.7544	Intermediate Similarity	NPC329387
0.7544	Intermediate Similarity	NPC317280
0.754	Intermediate Similarity	NPC133302
0.754	Intermediate Similarity	NPC234337
0.754	Intermediate Similarity	NPC133389
0.754	Intermediate Similarity	NPC183339
0.7538	Intermediate Similarity	NPC169913
0.7537	Intermediate Similarity	NPC4170
0.7537	Intermediate Similarity	NPC203486
0.7537	Intermediate Similarity	NPC477139
0.7537	Intermediate Similarity	NPC138472
0.7536	Intermediate Similarity	NPC471853
0.7521	Intermediate Similarity	NPC249067
0.7519	Intermediate Similarity	NPC164014
0.7519	Intermediate Similarity	NPC93015
0.7519	Intermediate Similarity	NPC478108
0.7519	Intermediate Similarity	NPC199273
0.75	Intermediate Similarity	NPC146647
0.75	Intermediate Similarity	NPC262819
0.75	Intermediate Similarity	NPC303910
0.75	Intermediate Similarity	NPC34414
0.75	Intermediate Similarity	NPC276238
0.75	Intermediate Similarity	NPC242764

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC323440 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	190
0.1-0.2	822
0.2-0.3	1226
0.3-0.4	2652
0.4-0.5	2548
0.5-0.6	1390
0.6-0.7	291
0.7-0.8	39
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8509	High Similarity	NPD4141	Clinical (unspecified phase)
0.8264	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.8091	Intermediate Similarity	NPD3495	Discontinued
0.7917	Intermediate Similarity	NPD5951	Approved
0.7903	Intermediate Similarity	NPD4879	Approved
0.7895	Intermediate Similarity	NPD1930	Approved
0.7895	Intermediate Similarity	NPD1929	Approved
0.7895	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7788	Intermediate Similarity	NPD2066	Phase 3
0.768	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD7009	Phase 2
0.7652	Intermediate Similarity	NPD1932	Approved
0.7652	Intermediate Similarity	NPD7961	Discontinued
0.7581	Intermediate Similarity	NPD7610	Discontinued
0.7568	Intermediate Similarity	NPD7631	Approved
0.7563	Intermediate Similarity	NPD2329	Discontinued
0.7563	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7521	Intermediate Similarity	NPD1237	Approved
0.75	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.748	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7477	Intermediate Similarity	NPD7609	Phase 3
0.7368	Intermediate Similarity	NPD7008	Discontinued
0.7364	Intermediate Similarity	NPD4878	Approved
0.7345	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD650	Approved
0.7257	Intermediate Similarity	NPD1088	Approved
0.7254	Intermediate Similarity	NPD7236	Approved
0.7236	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7213	Intermediate Similarity	NPD1317	Discontinued
0.72	Intermediate Similarity	NPD2629	Approved
0.7177	Intermediate Similarity	NPD7094	Approved
0.7177	Intermediate Similarity	NPD6858	Approved
0.7132	Intermediate Similarity	NPD2932	Approved
0.713	Intermediate Similarity	NPD688	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD1693	Approved
0.7123	Intermediate Similarity	NPD7239	Suspended
0.708	Intermediate Similarity	NPD1089	Approved
0.708	Intermediate Similarity	NPD1086	Approved
0.708	Intermediate Similarity	NPD1090	Approved
0.7068	Intermediate Similarity	NPD1470	Approved
0.7008	Intermediate Similarity	NPD3317	Approved
0.7	Intermediate Similarity	NPD3019	Approved
0.6992	Remote Similarity	NPD2182	Approved
0.6991	Remote Similarity	NPD800	Approved
0.6923	Remote Similarity	NPD1989	Approved
0.6923	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.688	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7003	Approved
0.687	Remote Similarity	NPD1239	Approved
0.687	Remote Similarity	NPD2345	Approved
0.6864	Remote Similarity	NPD1566	Phase 3
0.6864	Remote Similarity	NPD1564	Approved
0.6864	Remote Similarity	NPD1565	Approved
0.686	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD3972	Approved
0.6822	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD3026	Approved
0.6818	Remote Similarity	NPD3023	Approved
0.6814	Remote Similarity	NPD1087	Approved
0.681	Remote Similarity	NPD1508	Approved
0.6803	Remote Similarity	NPD164	Approved
0.6794	Remote Similarity	NPD3024	Approved
0.6794	Remote Similarity	NPD3025	Approved
0.6783	Remote Similarity	NPD2346	Discontinued
0.6767	Remote Similarity	NPD1201	Approved
0.6767	Remote Similarity	NPD6287	Discontinued
0.6744	Remote Similarity	NPD4198	Discontinued
0.6735	Remote Similarity	NPD8165	Discontinued
0.6733	Remote Similarity	NPD7458	Discontinued
0.6721	Remote Similarity	NPD6647	Phase 2
0.6719	Remote Similarity	NPD6010	Discontinued
0.6715	Remote Similarity	NPD7084	Phase 3
0.6688	Remote Similarity	NPD7058	Phase 2
0.6688	Remote Similarity	NPD7057	Phase 3
0.6667	Remote Similarity	NPD5157	Phase 1
0.6667	Remote Similarity	NPD5909	Discontinued
0.6667	Remote Similarity	NPD5159	Phase 2
0.6667	Remote Similarity	NPD3300	Phase 2
0.6667	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD8166	Discontinued
0.6644	Remote Similarity	NPD6273	Approved
0.6644	Remote Similarity	NPD4628	Phase 3
0.6643	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6639	Remote Similarity	NPD1843	Approved
0.6636	Remote Similarity	NPD4695	Discontinued
0.6618	Remote Similarity	NPD1876	Approved
0.6617	Remote Similarity	NPD4199	Phase 3
0.661	Remote Similarity	NPD1563	Approved
0.6597	Remote Similarity	NPD5405	Approved
0.6597	Remote Similarity	NPD5408	Approved
0.6597	Remote Similarity	NPD5404	Approved
0.6597	Remote Similarity	NPD5406	Approved
0.6589	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD942	Approved
0.6577	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD3135	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD6049	Phase 2
0.6555	Remote Similarity	NPD6048	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD182	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD2067	Discontinued
0.6529	Remote Similarity	NPD9495	Approved
0.6528	Remote Similarity	NPD7305	Phase 1
0.6528	Remote Similarity	NPD2799	Discontinued
0.6525	Remote Similarity	NPD6663	Approved
0.6525	Remote Similarity	NPD7715	Approved
0.6525	Remote Similarity	NPD7714	Approved
0.6522	Remote Similarity	NPD2798	Approved
0.6519	Remote Similarity	NPD5618	Discontinued
0.6513	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD3226	Approved
0.6513	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD1283	Approved
0.6493	Remote Similarity	NPD3095	Discontinued
0.6475	Remote Similarity	NPD5736	Approved
0.6471	Remote Similarity	NPD1202	Approved
0.6466	Remote Similarity	NPD3091	Approved
0.646	Remote Similarity	NPD9491	Approved
0.6454	Remote Similarity	NPD6766	Clinical (unspecified phase)
0.6454	Remote Similarity	NPD2313	Discontinued
0.6454	Remote Similarity	NPD5422	Clinical (unspecified phase)
0.6454	Remote Similarity	NPD3764	Approved
0.6438	Remote Similarity	NPD1471	Phase 3
0.642	Remote Similarity	NPD7799	Discontinued
0.6418	Remote Similarity	NPD1245	Approved
0.6418	Remote Similarity	NPD1651	Approved
0.6417	Remote Similarity	NPD4629	Approved
0.6417	Remote Similarity	NPD5210	Approved
0.6412	Remote Similarity	NPD690	Clinical (unspecified phase)
0.641	Remote Similarity	NPD5347	Phase 2
0.641	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.641	Remote Similarity	NPD5346	Phase 2
0.6408	Remote Similarity	NPD7713	Phase 3
0.6403	Remote Similarity	NPD4980	Approved
0.64	Remote Similarity	NPD7390	Discontinued
0.6383	Remote Similarity	NPD6966	Discovery
0.637	Remote Similarity	NPD5305	Approved
0.637	Remote Similarity	NPD5306	Approved
0.6364	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD5221	Approved
0.6364	Remote Similarity	NPD5222	Approved
0.6364	Remote Similarity	NPD4697	Phase 3
0.6356	Remote Similarity	NPD3673	Approved
0.6356	Remote Similarity	NPD9258	Approved
0.6356	Remote Similarity	NPD3672	Approved
0.6356	Remote Similarity	NPD9256	Approved
0.6351	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6349	Remote Similarity	NPD5048	Discontinued
0.6343	Remote Similarity	NPD7741	Discontinued
0.6341	Remote Similarity	NPD1238	Approved
0.632	Remote Similarity	NPD5765	Approved
0.6312	Remote Similarity	NPD7055	Discontinued
0.6311	Remote Similarity	NPD5173	Approved
0.6299	Remote Similarity	NPD6685	Approved
0.6293	Remote Similarity	NPD5279	Phase 3
0.6288	Remote Similarity	NPD4766	Approved
0.6288	Remote Similarity	NPD1246	Approved
0.6286	Remote Similarity	NPD6085	Phase 2
0.6286	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6283	Remote Similarity	NPD226	Approved
0.6279	Remote Similarity	NPD3646	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD3092	Approved
0.6277	Remote Similarity	NPD4807	Approved
0.6277	Remote Similarity	NPD4806	Approved
0.6277	Remote Similarity	NPD1281	Approved
0.6276	Remote Similarity	NPD6817	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6272	Remote Similarity	NPD8434	Phase 2
0.6272	Remote Similarity	NPD8150	Discontinued
0.6271	Remote Similarity	NPD4753	Phase 2
0.6269	Remote Similarity	NPD6065	Approved
0.6265	Remote Similarity	NPD8368	Discontinued
0.626	Remote Similarity	NPD7635	Approved
0.6259	Remote Similarity	NPD6330	Clinical (unspecified phase)
0.6258	Remote Similarity	NPD6599	Discontinued
0.625	Remote Similarity	NPD5126	Approved
0.625	Remote Similarity	NPD2979	Phase 3
0.625	Remote Similarity	NPD5836	Discontinued
0.625	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5125	Phase 3
0.6242	Remote Similarity	NPD7819	Suspended
0.624	Remote Similarity	NPD2648	Phase 3
0.624	Remote Similarity	NPD2193	Phase 2
0.6239	Remote Similarity	NPD4793	Discontinued
0.6222	Remote Similarity	NPD4479	Discontinued
0.622	Remote Similarity	NPD1018	Approved
0.6214	Remote Similarity	NPD1164	Approved
0.6214	Remote Similarity	NPD3094	Phase 2
0.6212	Remote Similarity	NPD2652	Approved
0.6212	Remote Similarity	NPD2650	Approved
0.621	Remote Similarity	NPD7798	Approved
0.621	Remote Similarity	NPD5286	Approved
0.621	Remote Similarity	NPD4696	Approved
0.621	Remote Similarity	NPD5285	Approved
0.6204	Remote Similarity	NPD4135	Approved
0.6204	Remote Similarity	NPD4106	Approved

Structure

CID323440 OpenBabel06191716172D 23 25 0 0 1 0 0 0 0 0999 V2000 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL1209715
ZINC

Physicochemical Properties

Molecular Weight:	314.15
ALogP:	-0.3828
MLogP:	3.11
XLogP:	4.461
# Rotatable Bonds:	7
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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