NPASS Natural Product

Natural Product: NPC472363

Natural Product ID:	NPC472363
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C27H42O3
Standard InCHIKey:	IWRWTZUVBMXROH-AGMJFMGASA-N
Standard InCHI:	InChI=1S/C27H42O3/c1-7-27-13-8-12-24(3,4)18(27)11-14-25(5)19-10-9-17-16(2)30-23(29)22(17)26(19,6)21(28)15-20(25)27/h16,18-21,28H,7-15H2,1-6H3/t16-,18-,19-,20-,21+,25-,26+,27-/m0/s1
Canonical SMILES:	CC[C@@]12CCCC([C@@H]2CC[C@@]2([C@@H]1C[C@@H](O)[C@]1([C@H]2CCC2=C1C(=O)O[C@H]2C)C)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
NPO32540	hyattella sp.	Species	Spongiidae	Eukaryota		Indonesia		PMID[25595683]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	42	%	22295903

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 NPC472363 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	138
0.1-0.2	818
0.2-0.3	2712
0.3-0.4	5355
0.4-0.5	10182
0.5-0.6	4399
0.6-0.7	4440
0.7-0.8	2582
0.8-0.85	236
0.85-0.9	18
0.9-0.95	2
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC472362
1.0	High Similarity	NPC154526
0.9889	High Similarity	NPC132753
0.9889	High Similarity	NPC151681
0.9889	High Similarity	NPC175351
0.9889	High Similarity	NPC224356
0.9889	High Similarity	NPC121402
0.9468	High Similarity	NPC165250
0.9368	High Similarity	NPC471208
0.899	High Similarity	NPC325054
0.8889	High Similarity	NPC110496
0.88	High Similarity	NPC90946
0.88	High Similarity	NPC189075
0.88	High Similarity	NPC300614
0.88	High Similarity	NPC275539
0.8778	High Similarity	NPC250981
0.8713	High Similarity	NPC31522
0.8673	High Similarity	NPC476081
0.866	High Similarity	NPC201406
0.8571	High Similarity	NPC471075
0.8557	High Similarity	NPC478056
0.8557	High Similarity	NPC124703
0.8557	High Similarity	NPC234617
0.8526	High Similarity	NPC471720
0.8526	High Similarity	NPC91010
0.8511	High Similarity	NPC186363
0.8511	High Similarity	NPC233345
0.8469	Intermediate Similarity	NPC474012
0.8469	Intermediate Similarity	NPC117685
0.8469	Intermediate Similarity	NPC476299
0.8462	Intermediate Similarity	NPC194951
0.8462	Intermediate Similarity	NPC12046
0.8438	Intermediate Similarity	NPC183012
0.8421	Intermediate Similarity	NPC139692
0.8421	Intermediate Similarity	NPC49776
0.8421	Intermediate Similarity	NPC474436
0.8421	Intermediate Similarity	NPC63118
0.8416	Intermediate Similarity	NPC478052
0.8404	Intermediate Similarity	NPC221111
0.8404	Intermediate Similarity	NPC280149
0.84	Intermediate Similarity	NPC112009
0.84	Intermediate Similarity	NPC254202
0.84	Intermediate Similarity	NPC120321
0.84	Intermediate Similarity	NPC159533
0.8387	Intermediate Similarity	NPC277771
0.8384	Intermediate Similarity	NPC235142
0.8384	Intermediate Similarity	NPC303559
0.8384	Intermediate Similarity	NPC63249
0.8381	Intermediate Similarity	NPC157441
0.8352	Intermediate Similarity	NPC171789
0.8351	Intermediate Similarity	NPC327179
0.8333	Intermediate Similarity	NPC301666
0.8333	Intermediate Similarity	NPC67321
0.8333	Intermediate Similarity	NPC187435
0.8316	Intermediate Similarity	NPC235704
0.8316	Intermediate Similarity	NPC187722
0.83	Intermediate Similarity	NPC134077
0.83	Intermediate Similarity	NPC295791
0.83	Intermediate Similarity	NPC273005
0.83	Intermediate Similarity	NPC31058
0.83	Intermediate Similarity	NPC469606
0.83	Intermediate Similarity	NPC476890
0.83	Intermediate Similarity	NPC136289
0.8298	Intermediate Similarity	NPC470588
0.8286	Intermediate Similarity	NPC476163
0.828	Intermediate Similarity	NPC305029
0.828	Intermediate Similarity	NPC312561
0.8265	Intermediate Similarity	NPC38530
0.8265	Intermediate Similarity	NPC253826
0.8265	Intermediate Similarity	NPC84335
0.8235	Intermediate Similarity	NPC469607
0.8235	Intermediate Similarity	NPC34768
0.8229	Intermediate Similarity	NPC158059
0.8229	Intermediate Similarity	NPC118519
0.8229	Intermediate Similarity	NPC295643
0.8229	Intermediate Similarity	NPC272075
0.8229	Intermediate Similarity	NPC472303
0.8229	Intermediate Similarity	NPC214756
0.8229	Intermediate Similarity	NPC229281
0.8229	Intermediate Similarity	NPC202728
0.8218	Intermediate Similarity	NPC478057
0.8218	Intermediate Similarity	NPC36688
0.8218	Intermediate Similarity	NPC180204
0.8218	Intermediate Similarity	NPC476889
0.8218	Intermediate Similarity	NPC95899
0.8218	Intermediate Similarity	NPC324001
0.8211	Intermediate Similarity	NPC120968
0.8211	Intermediate Similarity	NPC210037
0.8211	Intermediate Similarity	NPC290614
0.8211	Intermediate Similarity	NPC477872
0.8211	Intermediate Similarity	NPC7260
0.8211	Intermediate Similarity	NPC227467
0.8211	Intermediate Similarity	NPC78973
0.8211	Intermediate Similarity	NPC8062
0.8211	Intermediate Similarity	NPC273621
0.8211	Intermediate Similarity	NPC474728
0.8211	Intermediate Similarity	NPC18872
0.8208	Intermediate Similarity	NPC25909
0.82	Intermediate Similarity	NPC476888
0.82	Intermediate Similarity	NPC81530
0.82	Intermediate Similarity	NPC93744
0.82	Intermediate Similarity	NPC471412
0.8191	Intermediate Similarity	NPC246708
0.8191	Intermediate Similarity	NPC473242
0.8191	Intermediate Similarity	NPC470629
0.8191	Intermediate Similarity	NPC290690
0.8191	Intermediate Similarity	NPC17733
0.8191	Intermediate Similarity	NPC474512
0.8191	Intermediate Similarity	NPC181225
0.8191	Intermediate Similarity	NPC40552
0.8182	Intermediate Similarity	NPC164349
0.8182	Intermediate Similarity	NPC471966
0.8182	Intermediate Similarity	NPC194196
0.8172	Intermediate Similarity	NPC85698
0.8172	Intermediate Similarity	NPC72638
0.8172	Intermediate Similarity	NPC325594
0.8172	Intermediate Similarity	NPC6979
0.8172	Intermediate Similarity	NPC185638
0.8172	Intermediate Similarity	NPC56588
0.8163	Intermediate Similarity	NPC7124
0.8163	Intermediate Similarity	NPC242848
0.8163	Intermediate Similarity	NPC116457
0.8163	Intermediate Similarity	NPC235053
0.8163	Intermediate Similarity	NPC234993
0.8163	Intermediate Similarity	NPC134072
0.8144	Intermediate Similarity	NPC6818
0.8144	Intermediate Similarity	NPC74751
0.8144	Intermediate Similarity	NPC114159
0.8144	Intermediate Similarity	NPC191412
0.8144	Intermediate Similarity	NPC474554
0.8137	Intermediate Similarity	NPC222161
0.8125	Intermediate Similarity	NPC470590
0.8125	Intermediate Similarity	NPC329842
0.8125	Intermediate Similarity	NPC233455
0.8125	Intermediate Similarity	NPC105189
0.8125	Intermediate Similarity	NPC285184
0.8125	Intermediate Similarity	NPC289479
0.8125	Intermediate Similarity	NPC60755
0.8125	Intermediate Similarity	NPC65120
0.8125	Intermediate Similarity	NPC49420
0.8125	Intermediate Similarity	NPC77099
0.8125	Intermediate Similarity	NPC158030
0.8125	Intermediate Similarity	NPC72845
0.8125	Intermediate Similarity	NPC38754
0.8125	Intermediate Similarity	NPC145067
0.8125	Intermediate Similarity	NPC4036
0.8119	Intermediate Similarity	NPC162973
0.8119	Intermediate Similarity	NPC32577
0.8119	Intermediate Similarity	NPC40918
0.8119	Intermediate Similarity	NPC114540
0.8119	Intermediate Similarity	NPC137430
0.8119	Intermediate Similarity	NPC80781
0.8119	Intermediate Similarity	NPC273668
0.8119	Intermediate Similarity	NPC155332
0.8113	Intermediate Similarity	NPC277769
0.8105	Intermediate Similarity	NPC30522
0.8105	Intermediate Similarity	NPC50488
0.8105	Intermediate Similarity	NPC290972
0.8105	Intermediate Similarity	NPC143232
0.8105	Intermediate Similarity	NPC25906
0.8105	Intermediate Similarity	NPC198664
0.8105	Intermediate Similarity	NPC474396
0.8105	Intermediate Similarity	NPC174342
0.8105	Intermediate Similarity	NPC474686
0.8105	Intermediate Similarity	NPC5509
0.8105	Intermediate Similarity	NPC64872
0.8105	Intermediate Similarity	NPC274330
0.81	Intermediate Similarity	NPC474190
0.81	Intermediate Similarity	NPC307954
0.81	Intermediate Similarity	NPC251680
0.81	Intermediate Similarity	NPC47024
0.81	Intermediate Similarity	NPC471413
0.81	Intermediate Similarity	NPC476767
0.8085	Intermediate Similarity	NPC293564
0.8085	Intermediate Similarity	NPC142415
0.8085	Intermediate Similarity	NPC242468
0.8085	Intermediate Similarity	NPC181103
0.8085	Intermediate Similarity	NPC171203
0.8085	Intermediate Similarity	NPC307426
0.8085	Intermediate Similarity	NPC51700
0.8085	Intermediate Similarity	NPC18064
0.8085	Intermediate Similarity	NPC68160
0.8085	Intermediate Similarity	NPC98442
0.8085	Intermediate Similarity	NPC102683
0.8085	Intermediate Similarity	NPC88716
0.8085	Intermediate Similarity	NPC71507
0.8085	Intermediate Similarity	NPC130577
0.8081	Intermediate Similarity	NPC259788
0.8081	Intermediate Similarity	NPC89225
0.8081	Intermediate Similarity	NPC474343
0.8081	Intermediate Similarity	NPC170131
0.8081	Intermediate Similarity	NPC51499
0.8081	Intermediate Similarity	NPC255589
0.8081	Intermediate Similarity	NPC76266
0.8077	Intermediate Similarity	NPC306265
0.8065	Intermediate Similarity	NPC106416
0.8065	Intermediate Similarity	NPC86316
0.8065	Intermediate Similarity	NPC197823
0.8065	Intermediate Similarity	NPC474013
0.8061	Intermediate Similarity	NPC53565

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472363 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	153
0.1-0.2	1356
0.2-0.3	3439
0.3-0.4	2648
0.4-0.5	1006
0.5-0.6	260
0.6-0.7	216
0.7-0.8	76
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8265	Intermediate Similarity	NPD7902	Approved
0.8182	Intermediate Similarity	NPD7638	Approved
0.8144	Intermediate Similarity	NPD7748	Approved
0.8125	Intermediate Similarity	NPD7515	Phase 2
0.81	Intermediate Similarity	NPD7639	Approved
0.81	Intermediate Similarity	NPD7640	Approved
0.8	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7959	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7959	Intermediate Similarity	NPD7900	Approved
0.7941	Intermediate Similarity	NPD7632	Discontinued
0.7925	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD6399	Phase 3
0.7818	Intermediate Similarity	NPD7115	Discovery
0.7789	Intermediate Similarity	NPD3618	Phase 1
0.7755	Intermediate Similarity	NPD8035	Phase 2
0.7755	Intermediate Similarity	NPD8034	Phase 2
0.7684	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7684	Intermediate Similarity	NPD1694	Approved
0.7647	Intermediate Similarity	NPD4225	Approved
0.7642	Intermediate Similarity	NPD5954	Clinical (unspecified phase)
0.7629	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7553	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD5328	Approved
0.7547	Intermediate Similarity	NPD5739	Approved
0.7547	Intermediate Similarity	NPD6675	Approved
0.7547	Intermediate Similarity	NPD6402	Approved
0.7547	Intermediate Similarity	NPD7128	Approved
0.75	Intermediate Similarity	NPD6373	Approved
0.75	Intermediate Similarity	NPD6372	Approved
0.7423	Intermediate Similarity	NPD5330	Approved
0.7423	Intermediate Similarity	NPD6409	Approved
0.7423	Intermediate Similarity	NPD6684	Approved
0.7423	Intermediate Similarity	NPD7334	Approved
0.7423	Intermediate Similarity	NPD7146	Approved
0.7423	Intermediate Similarity	NPD7521	Approved
0.7407	Intermediate Similarity	NPD6686	Approved
0.7407	Intermediate Similarity	NPD6899	Approved
0.7407	Intermediate Similarity	NPD7320	Approved
0.7407	Intermediate Similarity	NPD6881	Approved
0.74	Intermediate Similarity	NPD6079	Approved
0.7396	Intermediate Similarity	NPD4786	Approved
0.7368	Intermediate Similarity	NPD3667	Approved
0.7364	Intermediate Similarity	NPD6649	Approved
0.7364	Intermediate Similarity	NPD6650	Approved
0.7327	Intermediate Similarity	NPD4202	Approved
0.7315	Intermediate Similarity	NPD5701	Approved
0.7315	Intermediate Similarity	NPD5697	Approved
0.7288	Intermediate Similarity	NPD7507	Approved
0.7273	Intermediate Similarity	NPD6903	Approved
0.7273	Intermediate Similarity	NPD7290	Approved
0.7273	Intermediate Similarity	NPD7102	Approved
0.7273	Intermediate Similarity	NPD6883	Approved
0.7248	Intermediate Similarity	NPD6011	Approved
0.7216	Intermediate Similarity	NPD3665	Phase 1
0.7216	Intermediate Similarity	NPD3666	Approved
0.7216	Intermediate Similarity	NPD3133	Approved
0.7212	Intermediate Similarity	NPD6083	Phase 2
0.7212	Intermediate Similarity	NPD6084	Phase 2
0.7207	Intermediate Similarity	NPD8130	Phase 1
0.7207	Intermediate Similarity	NPD6847	Approved
0.7207	Intermediate Similarity	NPD6617	Approved
0.7207	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD6869	Approved
0.7204	Intermediate Similarity	NPD6116	Phase 1
0.72	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD6012	Approved
0.7182	Intermediate Similarity	NPD6014	Approved
0.7182	Intermediate Similarity	NPD6013	Approved
0.7172	Intermediate Similarity	NPD3573	Approved
0.7143	Intermediate Similarity	NPD6882	Approved
0.7143	Intermediate Similarity	NPD8297	Approved
0.7115	Intermediate Similarity	NPD4697	Phase 3
0.7107	Intermediate Similarity	NPD7319	Approved
0.71	Intermediate Similarity	NPD6672	Approved
0.71	Intermediate Similarity	NPD5737	Approved
0.7097	Intermediate Similarity	NPD6117	Approved
0.7065	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.7064	Intermediate Similarity	NPD6008	Approved
0.7053	Intermediate Similarity	NPD7645	Phase 2
0.7048	Intermediate Similarity	NPD4755	Approved
0.7043	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD7327	Approved
0.6983	Remote Similarity	NPD7328	Approved
0.6981	Remote Similarity	NPD5696	Approved
0.6952	Remote Similarity	NPD5221	Approved
0.6952	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD5222	Approved
0.6949	Remote Similarity	NPD8033	Approved
0.6947	Remote Similarity	NPD6115	Approved
0.6947	Remote Similarity	NPD6114	Approved
0.6947	Remote Similarity	NPD3617	Approved
0.6947	Remote Similarity	NPD6697	Approved
0.6947	Remote Similarity	NPD6118	Approved
0.6944	Remote Similarity	NPD5211	Phase 2
0.6923	Remote Similarity	NPD7516	Approved
0.6916	Remote Similarity	NPD5286	Approved
0.6916	Remote Similarity	NPD4700	Approved
0.6916	Remote Similarity	NPD4696	Approved
0.6916	Remote Similarity	NPD5285	Approved
0.69	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD6411	Approved
0.6893	Remote Similarity	NPD5693	Phase 1
0.6887	Remote Similarity	NPD5173	Approved
0.6864	Remote Similarity	NPD8294	Approved
0.6864	Remote Similarity	NPD8377	Approved
0.6857	Remote Similarity	NPD5695	Phase 3
0.6852	Remote Similarity	NPD5223	Approved
0.6847	Remote Similarity	NPD6412	Phase 2
0.6842	Remote Similarity	NPD6053	Discontinued
0.6838	Remote Similarity	NPD6335	Approved
0.6833	Remote Similarity	NPD8328	Phase 3
0.6818	Remote Similarity	NPD5141	Approved
0.681	Remote Similarity	NPD6274	Approved
0.681	Remote Similarity	NPD6868	Approved
0.6807	Remote Similarity	NPD8379	Approved
0.6807	Remote Similarity	NPD8296	Approved
0.6807	Remote Similarity	NPD8335	Approved
0.6807	Remote Similarity	NPD8380	Approved
0.6807	Remote Similarity	NPD8378	Approved
0.6804	Remote Similarity	NPD7525	Registered
0.6796	Remote Similarity	NPD5785	Approved
0.6789	Remote Similarity	NPD5224	Approved
0.6789	Remote Similarity	NPD5226	Approved
0.6789	Remote Similarity	NPD4633	Approved
0.6789	Remote Similarity	NPD5225	Approved
0.6786	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD8133	Approved
0.6783	Remote Similarity	NPD4632	Approved
0.678	Remote Similarity	NPD7101	Approved
0.678	Remote Similarity	NPD7100	Approved
0.6762	Remote Similarity	NPD6001	Approved
0.6752	Remote Similarity	NPD6317	Approved
0.6733	Remote Similarity	NPD4623	Approved
0.6733	Remote Similarity	NPD4519	Discontinued
0.6733	Remote Similarity	NPD5279	Phase 3
0.6731	Remote Similarity	NPD5281	Approved
0.6731	Remote Similarity	NPD5284	Approved
0.6727	Remote Similarity	NPD4754	Approved
0.6727	Remote Similarity	NPD5174	Approved
0.6727	Remote Similarity	NPD5175	Approved
0.67	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.67	Remote Similarity	NPD3668	Phase 3
0.6699	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD6080	Approved
0.6699	Remote Similarity	NPD6051	Approved
0.6699	Remote Similarity	NPD6673	Approved
0.6699	Remote Similarity	NPD6904	Approved
0.6699	Remote Similarity	NPD4753	Phase 2
0.6699	Remote Similarity	NPD6101	Approved
0.6698	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6695	Remote Similarity	NPD6313	Approved
0.6695	Remote Similarity	NPD6314	Approved
0.6667	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4223	Phase 3
0.6667	Remote Similarity	NPD4221	Approved
0.6667	Remote Similarity	NPD5778	Approved
0.6667	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6908	Approved
0.6667	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5779	Approved
0.6667	Remote Similarity	NPD6909	Approved
0.6636	Remote Similarity	NPD7614	Phase 1
0.6635	Remote Similarity	NPD6698	Approved
0.6635	Remote Similarity	NPD46	Approved
0.6634	Remote Similarity	NPD5329	Approved
0.6633	Remote Similarity	NPD4695	Discontinued
0.6632	Remote Similarity	NPD7339	Approved
0.6632	Remote Similarity	NPD6942	Approved
0.663	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.663	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD7736	Approved
0.661	Remote Similarity	NPD6009	Approved
0.6607	Remote Similarity	NPD4768	Approved
0.6607	Remote Similarity	NPD4767	Approved
0.6602	Remote Similarity	NPD5208	Approved
0.66	Remote Similarity	NPD4788	Approved
0.6583	Remote Similarity	NPD6319	Approved
0.6569	Remote Similarity	NPD6098	Approved
0.6562	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD7604	Phase 2
0.6542	Remote Similarity	NPD4629	Approved
0.6542	Remote Similarity	NPD5210	Approved
0.6535	Remote Similarity	NPD4197	Approved
0.6529	Remote Similarity	NPD5983	Phase 2
0.6529	Remote Similarity	NPD7503	Approved
0.6504	Remote Similarity	NPD7492	Approved
0.6491	Remote Similarity	NPD4730	Approved
0.6491	Remote Similarity	NPD4729	Approved
0.6491	Remote Similarity	NPD5128	Approved
0.6489	Remote Similarity	NPD5777	Approved
0.6481	Remote Similarity	NPD7732	Phase 3
0.6476	Remote Similarity	NPD5207	Approved
0.6458	Remote Similarity	NPD8039	Approved
0.6458	Remote Similarity	NPD3703	Phase 2
0.6452	Remote Similarity	NPD6616	Approved
0.6452	Remote Similarity	NPD6336	Discontinued
0.6446	Remote Similarity	NPD6054	Approved
0.6446	Remote Similarity	NPD6059	Approved

Structure

NPC472363 OpenBabel07101718322D 30 34 0 0 1 0 0 0 0 0999 V2000 -4.1369 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7350 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2709 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1369 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4049 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4049 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0029 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5388 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 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 7 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 24 1 0 0 0 0 13 27 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 2 1 6 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 22 2 0 0 0 0 18 24 1 0 0 0 0 18 27 1 6 0 0 0 19 25 1 6 0 0 0 19 26 1 0 0 0 0 20 25 1 6 0 0 0 20 27 1 0 0 0 0 21 26 1 6 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 25 5 1 6 0 0 0 26 6 1 6 0 0 0 27 7 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3393518
ZINC

Physicochemical Properties

Molecular Weight:	414.31
ALogP:	1.2071
MLogP:	4.1
XLogP:	8.114
# Rotatable Bonds:	8
Polar Surface Area:	46.53
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	30

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