NPASS Natural Product

Natural Product: NPC73203

Natural Product ID:	NPC73203
Common Name:	Myrtucommulone A
IUPAC Name:	5-hydroxy-2,2,6,6-tetramethyl-4-[(1R)-2-methyl-1-[2,4,6-trihydroxy-3-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-5-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione
Synonyms:
Molecular Formula:	C38H52O10
Standard InCHIKey:	BIHONVMOJSPPFL-RTBURBONSA-N
Standard InCHI:	InChI=1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3/t18-,19-/m1/s1
Canonical SMILES:	Oc1c(c(O)c(c(c1[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)O)C(=O)C(C)C)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)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
NPO21908	Corymbia scabrida	Species	Myrtaceae	Eukaryota	Seeds			PMID[18771320]
NPO4570	Myrtus communis	Species	Myrtaceae	Eukaryota	Leaves			PMID[22276775]

Biological Activity

Activity Type	# Activity
EC50	1
IC50	10
MIC	1

Activity Type	# Activity
Cell Line	4
Individual Protein	6
Organism	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT956	Individual Protein	Prostaglandin E synthase	Homo sapiens	IC50	=	1000	nM	23819871
NPT2	Others	Unspecified		IC50	=	39000	nM	PubChem BioAssay data set
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	5000	nM	26100440
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	1800	nM	26100440
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	IC50	=	17000	nM	26100440
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	5000	nM	16933872
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	6000	nM	16933872
NPT15	Cell Line	Jurkat	Homo sapiens	EC50	=	2400	nM	16724838
NPT25	Cell Line	MT4	Homo sapiens	IC50	=	4700	nM	23249297
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	3200	nM	PubChem BioAssay data set
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	15000	nM	23265253
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2200	nM	18316525

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 NPC73203 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	252
0.1-0.2	1150
0.2-0.3	2262
0.3-0.4	5777
0.4-0.5	8617
0.5-0.6	5267
0.6-0.7	5120
0.7-0.8	2298
0.8-0.85	124
0.85-0.9	13
0.9-0.95	6
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9756	High Similarity	NPC475553
0.9756	High Similarity	NPC164894
0.9672	High Similarity	NPC290466
0.9426	High Similarity	NPC66252
0.936	High Similarity	NPC316625
0.936	High Similarity	NPC329205
0.928	High Similarity	NPC328983
0.9154	High Similarity	NPC475088
0.9023	High Similarity	NPC473622
0.8952	High Similarity	NPC229649
0.881	High Similarity	NPC232708
0.8722	High Similarity	NPC474117
0.8722	High Similarity	NPC474224
0.8712	High Similarity	NPC474109
0.8657	High Similarity	NPC475917
0.8605	High Similarity	NPC475733
0.8594	High Similarity	NPC65761
0.8594	High Similarity	NPC306288
0.8594	High Similarity	NPC472029
0.8571	High Similarity	NPC175738
0.8516	High Similarity	NPC218333
0.8516	High Similarity	NPC91105
0.8473	Intermediate Similarity	NPC116513
0.8467	Intermediate Similarity	NPC322301
0.8467	Intermediate Similarity	NPC87723
0.8467	Intermediate Similarity	NPC255801
0.8444	Intermediate Similarity	NPC470984
0.8438	Intermediate Similarity	NPC215392
0.8429	Intermediate Similarity	NPC323884
0.8429	Intermediate Similarity	NPC326193
0.8429	Intermediate Similarity	NPC321629
0.8429	Intermediate Similarity	NPC321148
0.8409	Intermediate Similarity	NPC221777
0.8409	Intermediate Similarity	NPC473017
0.8406	Intermediate Similarity	NPC477056
0.8406	Intermediate Similarity	NPC477055
0.8397	Intermediate Similarity	NPC267846
0.8394	Intermediate Similarity	NPC470989
0.8394	Intermediate Similarity	NPC147691
0.8394	Intermediate Similarity	NPC53001
0.8394	Intermediate Similarity	NPC470985
0.8382	Intermediate Similarity	NPC474076
0.8382	Intermediate Similarity	NPC279291
0.8382	Intermediate Similarity	NPC244640
0.837	Intermediate Similarity	NPC470988
0.8359	Intermediate Similarity	NPC149246
0.8359	Intermediate Similarity	NPC146642
0.8358	Intermediate Similarity	NPC279566
0.8357	Intermediate Similarity	NPC316560
0.8357	Intermediate Similarity	NPC316911
0.8357	Intermediate Similarity	NPC111201
0.8346	Intermediate Similarity	NPC474998
0.8345	Intermediate Similarity	NPC270913
0.8333	Intermediate Similarity	NPC72158
0.8333	Intermediate Similarity	NPC169250
0.8333	Intermediate Similarity	NPC23126
0.8333	Intermediate Similarity	NPC100067
0.8333	Intermediate Similarity	NPC98254
0.8333	Intermediate Similarity	NPC103356
0.8333	Intermediate Similarity	NPC266689
0.8333	Intermediate Similarity	NPC162612
0.8333	Intermediate Similarity	NPC30501
0.8333	Intermediate Similarity	NPC105157
0.8333	Intermediate Similarity	NPC190043
0.8321	Intermediate Similarity	NPC299734
0.8321	Intermediate Similarity	NPC191976
0.8309	Intermediate Similarity	NPC270899
0.8296	Intermediate Similarity	NPC185624
0.8295	Intermediate Similarity	NPC226275
0.8295	Intermediate Similarity	NPC303737
0.8288	Intermediate Similarity	NPC473509
0.8288	Intermediate Similarity	NPC475131
0.8288	Intermediate Similarity	NPC473770
0.8286	Intermediate Similarity	NPC164697
0.8286	Intermediate Similarity	NPC289660
0.8286	Intermediate Similarity	NPC82920
0.8286	Intermediate Similarity	NPC92079
0.8284	Intermediate Similarity	NPC186628
0.8281	Intermediate Similarity	NPC294037
0.8273	Intermediate Similarity	NPC54820
0.8273	Intermediate Similarity	NPC180501
0.8273	Intermediate Similarity	NPC268178
0.8271	Intermediate Similarity	NPC21305
0.8271	Intermediate Similarity	NPC470981
0.8258	Intermediate Similarity	NPC473691
0.8258	Intermediate Similarity	NPC62952
0.8252	Intermediate Similarity	NPC85393
0.8252	Intermediate Similarity	NPC110882
0.8252	Intermediate Similarity	NPC271944
0.8248	Intermediate Similarity	NPC249272
0.8248	Intermediate Similarity	NPC290803
0.8235	Intermediate Similarity	NPC114183
0.8231	Intermediate Similarity	NPC309765
0.8227	Intermediate Similarity	NPC476508
0.8214	Intermediate Similarity	NPC470986
0.8182	Intermediate Similarity	NPC477454
0.8176	Intermediate Similarity	NPC470344
0.8175	Intermediate Similarity	NPC282780
0.8175	Intermediate Similarity	NPC16197
0.8175	Intermediate Similarity	NPC12070
0.8175	Intermediate Similarity	NPC166480
0.8169	Intermediate Similarity	NPC297600
0.8169	Intermediate Similarity	NPC325346
0.8151	Intermediate Similarity	NPC48949
0.8148	Intermediate Similarity	NPC21378
0.8148	Intermediate Similarity	NPC470987
0.8148	Intermediate Similarity	NPC259942
0.8129	Intermediate Similarity	NPC44960
0.8129	Intermediate Similarity	NPC474110
0.8125	Intermediate Similarity	NPC40649
0.8125	Intermediate Similarity	NPC209486
0.8102	Intermediate Similarity	NPC285054
0.8102	Intermediate Similarity	NPC40524
0.8102	Intermediate Similarity	NPC37299
0.8102	Intermediate Similarity	NPC180261
0.8102	Intermediate Similarity	NPC267205
0.8102	Intermediate Similarity	NPC215875
0.8102	Intermediate Similarity	NPC15834
0.8102	Intermediate Similarity	NPC139074
0.8102	Intermediate Similarity	NPC213485
0.8088	Intermediate Similarity	NPC275504
0.8088	Intermediate Similarity	NPC475042
0.8085	Intermediate Similarity	NPC181560
0.8085	Intermediate Similarity	NPC169452
0.8074	Intermediate Similarity	NPC476119
0.8074	Intermediate Similarity	NPC92624
0.8056	Intermediate Similarity	NPC117716
0.8056	Intermediate Similarity	NPC470674
0.8056	Intermediate Similarity	NPC470673
0.8042	Intermediate Similarity	NPC174905
0.8042	Intermediate Similarity	NPC293545
0.8029	Intermediate Similarity	NPC27490
0.8028	Intermediate Similarity	NPC469818
0.8028	Intermediate Similarity	NPC265178
0.8028	Intermediate Similarity	NPC477272
0.8028	Intermediate Similarity	NPC11056
0.8015	Intermediate Similarity	NPC196976
0.8015	Intermediate Similarity	NPC17840
0.8015	Intermediate Similarity	NPC247477
0.8015	Intermediate Similarity	NPC242895
0.8014	Intermediate Similarity	NPC138099
0.8014	Intermediate Similarity	NPC242994
0.8	Intermediate Similarity	NPC470982
0.8	Intermediate Similarity	NPC24869
0.8	Intermediate Similarity	NPC471905
0.8	Intermediate Similarity	NPC470983
0.7986	Intermediate Similarity	NPC11700
0.7986	Intermediate Similarity	NPC70859
0.7986	Intermediate Similarity	NPC283590
0.7986	Intermediate Similarity	NPC61153
0.7986	Intermediate Similarity	NPC130899
0.7973	Intermediate Similarity	NPC476162
0.7972	Intermediate Similarity	NPC126534
0.7972	Intermediate Similarity	NPC40118
0.7972	Intermediate Similarity	NPC193555
0.7972	Intermediate Similarity	NPC81337
0.7972	Intermediate Similarity	NPC157497
0.7972	Intermediate Similarity	NPC285659
0.7972	Intermediate Similarity	NPC474961
0.7972	Intermediate Similarity	NPC232021
0.7958	Intermediate Similarity	NPC241975
0.7958	Intermediate Similarity	NPC240305
0.7958	Intermediate Similarity	NPC19476
0.7956	Intermediate Similarity	NPC17083
0.7956	Intermediate Similarity	NPC324482
0.7955	Intermediate Similarity	NPC133909
0.7955	Intermediate Similarity	NPC32032
0.7945	Intermediate Similarity	NPC261271
0.7945	Intermediate Similarity	NPC475348
0.7941	Intermediate Similarity	NPC117899
0.7941	Intermediate Similarity	NPC109123
0.7931	Intermediate Similarity	NPC472446
0.7931	Intermediate Similarity	NPC472447
0.7931	Intermediate Similarity	NPC71184
0.7931	Intermediate Similarity	NPC476055
0.7931	Intermediate Similarity	NPC12402
0.7931	Intermediate Similarity	NPC206212
0.7929	Intermediate Similarity	NPC264112
0.7929	Intermediate Similarity	NPC194764
0.7929	Intermediate Similarity	NPC475955
0.7929	Intermediate Similarity	NPC118919
0.7929	Intermediate Similarity	NPC65005
0.7929	Intermediate Similarity	NPC474726
0.7929	Intermediate Similarity	NPC254847
0.7926	Intermediate Similarity	NPC83572
0.7923	Intermediate Similarity	NPC161617
0.7919	Intermediate Similarity	NPC470353
0.7917	Intermediate Similarity	NPC470636
0.7917	Intermediate Similarity	NPC226942
0.7917	Intermediate Similarity	NPC313047
0.7917	Intermediate Similarity	NPC474203
0.7917	Intermediate Similarity	NPC204469
0.7917	Intermediate Similarity	NPC295712
0.7917	Intermediate Similarity	NPC96791
0.7917	Intermediate Similarity	NPC451542
0.791	Intermediate Similarity	NPC10926
0.7907	Intermediate Similarity	NPC121259
0.7895	Intermediate Similarity	NPC90497
0.7891	Intermediate Similarity	NPC152233
0.7887	Intermediate Similarity	NPC219584

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC73203 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	280
0.1-0.2	972
0.2-0.3	1812
0.3-0.4	2933
0.4-0.5	2089
0.5-0.6	823
0.6-0.7	210
0.7-0.8	40
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8864	High Similarity	NPD6651	Approved
0.8214	Intermediate Similarity	NPD2800	Approved
0.7929	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD7390	Discontinued
0.7697	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7652	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD943	Approved
0.7431	Intermediate Similarity	NPD1510	Phase 2
0.7403	Intermediate Similarity	NPD7819	Suspended
0.7394	Intermediate Similarity	NPD1240	Approved
0.7333	Intermediate Similarity	NPD2532	Approved
0.7333	Intermediate Similarity	NPD2534	Approved
0.7333	Intermediate Similarity	NPD2533	Approved
0.732	Intermediate Similarity	NPD4380	Phase 2
0.7292	Intermediate Similarity	NPD1607	Approved
0.7279	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD7075	Discontinued
0.726	Intermediate Similarity	NPD5406	Approved
0.726	Intermediate Similarity	NPD5408	Approved
0.726	Intermediate Similarity	NPD5405	Approved
0.726	Intermediate Similarity	NPD5404	Approved
0.7226	Intermediate Similarity	NPD1201	Approved
0.7211	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD1549	Phase 2
0.7161	Intermediate Similarity	NPD7411	Suspended
0.716	Intermediate Similarity	NPD7473	Discontinued
0.7143	Intermediate Similarity	NPD1470	Approved
0.7143	Intermediate Similarity	NPD1164	Approved
0.7125	Intermediate Similarity	NPD6959	Discontinued
0.7099	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD7768	Phase 2
0.707	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD6100	Approved
0.7027	Intermediate Similarity	NPD6099	Approved
0.7027	Intermediate Similarity	NPD2796	Approved
0.7006	Intermediate Similarity	NPD6801	Discontinued
0.6993	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD6232	Discontinued
0.697	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD2932	Approved
0.6954	Remote Similarity	NPD3750	Approved
0.6928	Remote Similarity	NPD1511	Approved
0.6913	Remote Similarity	NPD2935	Discontinued
0.6912	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD1934	Approved
0.6894	Remote Similarity	NPD4750	Phase 3
0.6879	Remote Similarity	NPD6599	Discontinued
0.6863	Remote Similarity	NPD3300	Phase 2
0.6855	Remote Similarity	NPD2801	Approved
0.6846	Remote Similarity	NPD2799	Discontinued
0.6839	Remote Similarity	NPD1512	Approved
0.6835	Remote Similarity	NPD3019	Approved
0.6832	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD1243	Approved
0.6768	Remote Similarity	NPD5711	Approved
0.6768	Remote Similarity	NPD5710	Approved
0.6755	Remote Similarity	NPD2344	Approved
0.6744	Remote Similarity	NPD940	Approved
0.6744	Remote Similarity	NPD846	Approved
0.6736	Remote Similarity	NPD2798	Approved
0.6732	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD3749	Approved
0.671	Remote Similarity	NPD6799	Approved
0.6709	Remote Similarity	NPD7458	Discontinued
0.6706	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD74	Approved
0.6692	Remote Similarity	NPD9266	Approved
0.6692	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.669	Remote Similarity	NPD9269	Phase 2
0.6687	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD6166	Phase 2
0.6687	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3882	Suspended
0.6667	Remote Similarity	NPD9493	Approved
0.6667	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6020	Phase 2
0.6646	Remote Similarity	NPD5494	Approved
0.6643	Remote Similarity	NPD9268	Approved
0.6627	Remote Similarity	NPD7074	Phase 3
0.6623	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD3748	Approved
0.6617	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6617	Remote Similarity	NPD9267	Approved
0.6617	Remote Similarity	NPD9263	Approved
0.6617	Remote Similarity	NPD9264	Approved
0.6614	Remote Similarity	NPD1809	Phase 2
0.6605	Remote Similarity	NPD3817	Phase 2
0.6588	Remote Similarity	NPD5953	Discontinued
0.6582	Remote Similarity	NPD920	Approved
0.6581	Remote Similarity	NPD2309	Approved
0.6573	Remote Similarity	NPD3972	Approved
0.6568	Remote Similarity	NPD7286	Phase 2
0.6568	Remote Similarity	NPD7054	Approved
0.6558	Remote Similarity	NPD2654	Approved
0.6554	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD2313	Discontinued
0.6552	Remote Similarity	NPD8150	Discontinued
0.6533	Remote Similarity	NPD230	Phase 1
0.6529	Remote Similarity	NPD7472	Approved
0.6516	Remote Similarity	NPD8166	Discontinued
0.6516	Remote Similarity	NPD7003	Approved
0.6512	Remote Similarity	NPD7808	Phase 3
0.6509	Remote Similarity	NPD3818	Discontinued
0.65	Remote Similarity	NPD3226	Approved
0.6471	Remote Similarity	NPD1551	Phase 2
0.6463	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6454	Remote Similarity	NPD9545	Approved
0.6453	Remote Similarity	NPD6559	Discontinued
0.6453	Remote Similarity	NPD7251	Discontinued
0.6443	Remote Similarity	NPD3268	Approved
0.6443	Remote Similarity	NPD3764	Approved
0.6443	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6434	Remote Similarity	NPD3026	Approved
0.6434	Remote Similarity	NPD3023	Approved
0.6433	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD2346	Discontinued
0.6424	Remote Similarity	NPD5124	Phase 1
0.6424	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6423	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.641	Remote Similarity	NPD4628	Phase 3
0.6408	Remote Similarity	NPD3024	Approved
0.6408	Remote Similarity	NPD3025	Approved
0.6403	Remote Similarity	NPD5951	Approved
0.6403	Remote Similarity	NPD9281	Approved
0.6395	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6395	Remote Similarity	NPD6797	Phase 2
0.6386	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD5403	Approved
0.6364	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6345	Remote Similarity	NPD9717	Approved
0.6341	Remote Similarity	NPD1465	Phase 2
0.6336	Remote Similarity	NPD3020	Approved
0.6333	Remote Similarity	NPD4360	Phase 2
0.6333	Remote Similarity	NPD4363	Phase 3
0.6331	Remote Similarity	NPD3926	Phase 2
0.6331	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6328	Remote Similarity	NPD845	Approved
0.6327	Remote Similarity	NPD2797	Approved
0.6327	Remote Similarity	NPD1203	Approved
0.6316	Remote Similarity	NPD9261	Approved
0.6313	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6309	Remote Similarity	NPD6832	Phase 2
0.6309	Remote Similarity	NPD4908	Phase 1
0.6306	Remote Similarity	NPD3400	Discontinued
0.6301	Remote Similarity	NPD1755	Approved
0.6301	Remote Similarity	NPD4749	Approved
0.6298	Remote Similarity	NPD4361	Phase 2
0.6298	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD2403	Approved
0.6292	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6291	Remote Similarity	NPD6663	Approved
0.6279	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD5844	Phase 1
0.6273	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6271	Remote Similarity	NPD8434	Phase 2
0.6264	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6264	Remote Similarity	NPD6104	Discontinued
0.625	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.625	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5401	Approved
0.6242	Remote Similarity	NPD4208	Discontinued
0.6242	Remote Similarity	NPD5736	Approved
0.6229	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6205	Remote Similarity	NPD5402	Approved
0.6194	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6194	Remote Similarity	NPD1930	Approved
0.6194	Remote Similarity	NPD1929	Approved
0.619	Remote Similarity	NPD919	Approved
0.6171	Remote Similarity	NPD5029	Approved
0.6171	Remote Similarity	NPD5027	Approved
0.6171	Remote Similarity	NPD5031	Approved
0.6165	Remote Similarity	NPD1242	Phase 1
0.6164	Remote Similarity	NPD422	Phase 1
0.6164	Remote Similarity	NPD1610	Phase 2
0.6149	Remote Similarity	NPD1876	Approved
0.6149	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6149	Remote Similarity	NPD1729	Discontinued
0.6149	Remote Similarity	NPD8651	Approved
0.6143	Remote Similarity	NPD7635	Approved
0.6141	Remote Similarity	NPD7700	Phase 2
0.6141	Remote Similarity	NPD7699	Phase 2
0.6136	Remote Similarity	NPD5028	Approved
0.6136	Remote Similarity	NPD5026	Approved
0.6136	Remote Similarity	NPD4954	Approved
0.6136	Remote Similarity	NPD4955	Approved
0.6136	Remote Similarity	NPD5034	Approved
0.6136	Remote Similarity	NPD36	Approved
0.6125	Remote Similarity	NPD7236	Approved
0.6121	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6118	Remote Similarity	NPD1247	Approved

Structure

NPC73203 OpenBabel07101719522D 48 50 0 0 1 0 0 0 0 0999 V2000 6.6617 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -2.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 -5.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -7.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2887 -2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8079 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0137 -5.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9752 -5.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 -2.4038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8327 -2.4038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1636 -3.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -3.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6617 -2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 -4.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 -5.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 -2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -4.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -4.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 -2.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6617 -3.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3272 -3.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3272 -2.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 -4.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 0.0000 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 2.4982 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 -1.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 -4.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -4.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 -4.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1599 -4.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 7 35 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 38 1 0 0 0 0 17 25 1 0 0 0 0 18 15 1 1 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 16 1 1 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 26 1 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 31 2 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 39 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 35 1 0 0 0 0 29 43 1 0 0 0 0 30 36 1 0 0 0 0 30 44 2 0 0 0 0 31 37 1 0 0 0 0 31 45 1 0 0 0 0 32 38 1 0 0 0 0 32 46 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 47 2 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 34 48 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44587062
ChEMBL	CHEMBL508629
ZINC

Physicochemical Properties

Molecular Weight:	668.36
ALogP:	2.2522
MLogP:	4.54
XLogP:	4.891
# Rotatable Bonds:	27
Polar Surface Area:	186.5
# H-Bond Aceptor:	7
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	48

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