NPASS Natural Product

Natural Product: NPC329205

Natural Product ID:	NPC329205
Common Name:	Yungensin E
IUPAC Name:
Synonyms:	Yungensin E
Molecular Formula:	C40H54O8
Standard InCHIKey:	YSQMAFQGVXTTLL-ICRKYIHISA-N
Standard InCHI:	InChI=1S/C40H54O8/c1-10-13-31(42)33-35(44)28(19-18-25(6)16-11-14-23(2)3)34(43)29(36(33)45)22-30-37(46)32(27(8)41)39(48)40(9,38(30)47)21-20-26(7)17-12-15-24(4)5/h14-15,18,20,43-45,47-48H,10-13,16-17,19,21-22H2,1-9H3/b25-18+,26-20+
Canonical SMILES:	CCCC(=O)c1c(O)c(CC2=C(O)C(C(=C(C2=O)C(=O)C)O)(C)C/C=C(/CCC=C(C)C)C)c(c(c1O)C/C=C(/CCC=C(C)C)C)O
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
NPO17538	Elaphoglossum yungense	Species	Dryopteridaceae	Eukaryota	rhizomes and roots	Yacuchina, Tucumán, Argentina	2008-DEC	PMID[21043474]
NPO17538	Elaphoglossum yungense	Species	Dryopteridaceae	Eukaryota	Root			PMID[21043474]
NPO17538	Elaphoglossum yungense	Species	Dryopteridaceae	Eukaryota	Rhizomes			PMID[21043474]

Biological Activity

Activity Type	# Activity
MIC	2
Others	4

Activity Type	# Activity
Organism	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	100	ug/ml	21043474
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	100	ug/ml	21043474
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	GI	=	87	%	21043474
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	GI	=	87	%	21043474
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	200	ug/ml	21043474
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBC	=	200	ug/ml	21043474

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 NPC329205 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	226
0.1-0.2	1075
0.2-0.3	2145
0.3-0.4	5479
0.4-0.5	8864
0.5-0.6	4822
0.6-0.7	5204
0.7-0.8	2745
0.8-0.85	250
0.85-0.9	64
0.9-0.95	11
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC316625
0.9917	High Similarity	NPC328983
0.9583	High Similarity	NPC66252
0.9508	High Similarity	NPC290466
0.936	High Similarity	NPC73203
0.9147	High Similarity	NPC475088
0.9127	High Similarity	NPC164894
0.9127	High Similarity	NPC475553
0.9106	High Similarity	NPC91105
0.9098	High Similarity	NPC229649
0.9048	High Similarity	NPC116513
0.9032	High Similarity	NPC65761
0.9032	High Similarity	NPC472029
0.9024	High Similarity	NPC215392
0.9015	High Similarity	NPC473622
0.8976	High Similarity	NPC221777
0.8968	High Similarity	NPC267846
0.8952	High Similarity	NPC232708
0.8947	High Similarity	NPC477055
0.8947	High Similarity	NPC477056
0.8943	High Similarity	NPC149246
0.8898	High Similarity	NPC169250
0.8898	High Similarity	NPC266689
0.8898	High Similarity	NPC103356
0.8898	High Similarity	NPC190043
0.8898	High Similarity	NPC98254
0.8898	High Similarity	NPC105157
0.8898	High Similarity	NPC72158
0.8898	High Similarity	NPC30501
0.8898	High Similarity	NPC100067
0.8898	High Similarity	NPC23126
0.8898	High Similarity	NPC162612
0.8889	High Similarity	NPC475733
0.8871	High Similarity	NPC303737
0.8828	High Similarity	NPC470981
0.8828	High Similarity	NPC473017
0.8828	High Similarity	NPC21305
0.8824	High Similarity	NPC326193
0.8824	High Similarity	NPC321629
0.8824	High Similarity	NPC323884
0.8824	High Similarity	NPC321148
0.8819	High Similarity	NPC62952
0.88	High Similarity	NPC309765
0.876	High Similarity	NPC474998
0.875	High Similarity	NPC316560
0.875	High Similarity	NPC316911
0.872	High Similarity	NPC226275
0.8712	High Similarity	NPC16197
0.871	High Similarity	NPC294037
0.8702	High Similarity	NPC185624
0.8699	High Similarity	NPC40649
0.8699	High Similarity	NPC209486
0.8692	High Similarity	NPC470987
0.8692	High Similarity	NPC21378
0.8686	High Similarity	NPC325346
0.864	High Similarity	NPC146642
0.8636	High Similarity	NPC15834
0.8636	High Similarity	NPC215875
0.8626	High Similarity	NPC475042
0.8626	High Similarity	NPC275504
0.8615	High Similarity	NPC476119
0.8593	High Similarity	NPC87723
0.8593	High Similarity	NPC255801
0.8593	High Similarity	NPC322301
0.8571	High Similarity	NPC196976
0.8571	High Similarity	NPC470984
0.8571	High Similarity	NPC242895
0.8561	High Similarity	NPC175738
0.8529	High Similarity	NPC180501
0.8529	High Similarity	NPC268178
0.8529	High Similarity	NPC54820
0.8527	High Similarity	NPC473691
0.8519	High Similarity	NPC470989
0.8519	High Similarity	NPC53001
0.8519	High Similarity	NPC470985
0.8507	High Similarity	NPC475917
0.8507	High Similarity	NPC474076
0.8504	High Similarity	NPC133909
0.8504	High Similarity	NPC32032
0.8496	Intermediate Similarity	NPC470988
0.8496	Intermediate Similarity	NPC139074
0.8496	Intermediate Similarity	NPC40524
0.8496	Intermediate Similarity	NPC213485
0.8485	Intermediate Similarity	NPC279566
0.848	Intermediate Similarity	NPC161617
0.8468	Intermediate Similarity	NPC121259
0.8467	Intermediate Similarity	NPC270913
0.845	Intermediate Similarity	NPC477454
0.8444	Intermediate Similarity	NPC191976
0.8438	Intermediate Similarity	NPC306288
0.8433	Intermediate Similarity	NPC282780
0.8433	Intermediate Similarity	NPC270899
0.8433	Intermediate Similarity	NPC166480
0.8425	Intermediate Similarity	NPC156139
0.8425	Intermediate Similarity	NPC45438
0.8425	Intermediate Similarity	NPC224273
0.8425	Intermediate Similarity	NPC115159
0.8425	Intermediate Similarity	NPC19174
0.8425	Intermediate Similarity	NPC73532
0.8425	Intermediate Similarity	NPC267552
0.8425	Intermediate Similarity	NPC143427
0.8421	Intermediate Similarity	NPC474109
0.8409	Intermediate Similarity	NPC259942
0.8409	Intermediate Similarity	NPC186628
0.8406	Intermediate Similarity	NPC82920
0.8406	Intermediate Similarity	NPC289660
0.8406	Intermediate Similarity	NPC164697
0.837	Intermediate Similarity	NPC283590
0.837	Intermediate Similarity	NPC290803
0.837	Intermediate Similarity	NPC103842
0.837	Intermediate Similarity	NPC70859
0.837	Intermediate Similarity	NPC470210
0.837	Intermediate Similarity	NPC61153
0.837	Intermediate Similarity	NPC130899
0.837	Intermediate Similarity	NPC249272
0.8359	Intermediate Similarity	NPC218333
0.8358	Intermediate Similarity	NPC180261
0.8358	Intermediate Similarity	NPC37299
0.8358	Intermediate Similarity	NPC114183
0.8358	Intermediate Similarity	NPC285054
0.8346	Intermediate Similarity	NPC297186
0.8345	Intermediate Similarity	NPC111201
0.8345	Intermediate Similarity	NPC476508
0.8333	Intermediate Similarity	NPC188814
0.8333	Intermediate Similarity	NPC195262
0.8333	Intermediate Similarity	NPC92624
0.8309	Intermediate Similarity	NPC299734
0.8309	Intermediate Similarity	NPC13575
0.8309	Intermediate Similarity	NPC131039
0.8309	Intermediate Similarity	NPC101752
0.8309	Intermediate Similarity	NPC156092
0.8309	Intermediate Similarity	NPC65005
0.8309	Intermediate Similarity	NPC194764
0.8309	Intermediate Similarity	NPC264112
0.8308	Intermediate Similarity	NPC10926
0.8296	Intermediate Similarity	NPC474224
0.8296	Intermediate Similarity	NPC474117
0.8296	Intermediate Similarity	NPC12070
0.8295	Intermediate Similarity	NPC174991
0.8273	Intermediate Similarity	NPC11056
0.8271	Intermediate Similarity	NPC17840
0.8271	Intermediate Similarity	NPC247477
0.8271	Intermediate Similarity	NPC84772
0.8268	Intermediate Similarity	NPC159525
0.8261	Intermediate Similarity	NPC219584
0.8261	Intermediate Similarity	NPC470083
0.8258	Intermediate Similarity	NPC24869
0.8248	Intermediate Similarity	NPC249606
0.8248	Intermediate Similarity	NPC12165
0.8248	Intermediate Similarity	NPC186838
0.8248	Intermediate Similarity	NPC1486
0.8248	Intermediate Similarity	NPC98115
0.8248	Intermediate Similarity	NPC44960
0.8248	Intermediate Similarity	NPC477243
0.8248	Intermediate Similarity	NPC174999
0.8248	Intermediate Similarity	NPC150399
0.8248	Intermediate Similarity	NPC168105
0.8248	Intermediate Similarity	NPC477242
0.8248	Intermediate Similarity	NPC474110
0.8248	Intermediate Similarity	NPC274109
0.8248	Intermediate Similarity	NPC41461
0.8248	Intermediate Similarity	NPC25287
0.8248	Intermediate Similarity	NPC477244
0.8248	Intermediate Similarity	NPC66349
0.8244	Intermediate Similarity	NPC8745
0.8239	Intermediate Similarity	NPC110882
0.8239	Intermediate Similarity	NPC85393
0.8239	Intermediate Similarity	NPC271944
0.8231	Intermediate Similarity	NPC13238
0.8226	Intermediate Similarity	NPC118288
0.8226	Intermediate Similarity	NPC276111
0.8222	Intermediate Similarity	NPC103105
0.8222	Intermediate Similarity	NPC267205
0.8209	Intermediate Similarity	NPC324482
0.8209	Intermediate Similarity	NPC250057
0.8201	Intermediate Similarity	NPC275903
0.8201	Intermediate Similarity	NPC19476
0.8201	Intermediate Similarity	NPC470986
0.8201	Intermediate Similarity	NPC241975
0.8195	Intermediate Similarity	NPC230818
0.8195	Intermediate Similarity	NPC109123
0.8189	Intermediate Similarity	NPC158222
0.8188	Intermediate Similarity	NPC153979
0.8188	Intermediate Similarity	NPC317119
0.8188	Intermediate Similarity	NPC131782
0.8188	Intermediate Similarity	NPC138047
0.8188	Intermediate Similarity	NPC472419
0.8188	Intermediate Similarity	NPC474624
0.8175	Intermediate Similarity	NPC118919
0.8169	Intermediate Similarity	NPC282957
0.8169	Intermediate Similarity	NPC472446
0.8169	Intermediate Similarity	NPC472447
0.8169	Intermediate Similarity	NPC194949
0.8162	Intermediate Similarity	NPC82225
0.8162	Intermediate Similarity	NPC18877
0.8162	Intermediate Similarity	NPC20560
0.8162	Intermediate Similarity	NPC204960
0.8162	Intermediate Similarity	NPC108113
0.8162	Intermediate Similarity	NPC294593
0.8162	Intermediate Similarity	NPC159623

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC329205 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	264
0.1-0.2	915
0.2-0.3	1584
0.3-0.4	2859
0.4-0.5	2225
0.5-0.6	1012
0.6-0.7	234
0.7-0.8	64
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8855	High Similarity	NPD6651	Approved
0.8333	Intermediate Similarity	NPD2800	Approved
0.8047	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.8043	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7972	Intermediate Similarity	NPD7390	Discontinued
0.7917	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7883	Intermediate Similarity	NPD943	Approved
0.7883	Intermediate Similarity	NPD1240	Approved
0.7793	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD1607	Approved
0.7682	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD1510	Phase 2
0.7552	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD2532	Approved
0.7551	Intermediate Similarity	NPD2533	Approved
0.7551	Intermediate Similarity	NPD2534	Approved
0.7533	Intermediate Similarity	NPD4380	Phase 2
0.75	Intermediate Similarity	NPD7819	Suspended
0.75	Intermediate Similarity	NPD1549	Phase 2
0.7483	Intermediate Similarity	NPD7411	Suspended
0.7468	Intermediate Similarity	NPD7075	Discontinued
0.7413	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD1164	Approved
0.7361	Intermediate Similarity	NPD5408	Approved
0.7361	Intermediate Similarity	NPD5404	Approved
0.7361	Intermediate Similarity	NPD5405	Approved
0.7361	Intermediate Similarity	NPD5406	Approved
0.7333	Intermediate Similarity	NPD1201	Approved
0.7273	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7258	Intermediate Similarity	NPD940	Approved
0.7258	Intermediate Similarity	NPD846	Approved
0.7246	Intermediate Similarity	NPD1470	Approved
0.7241	Intermediate Similarity	NPD2935	Discontinued
0.7241	Intermediate Similarity	NPD2796	Approved
0.7208	Intermediate Similarity	NPD6801	Discontinued
0.719	Intermediate Similarity	NPD6599	Discontinued
0.7188	Intermediate Similarity	NPD9266	Approved
0.7188	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD74	Approved
0.7179	Intermediate Similarity	NPD7768	Phase 2
0.716	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7473	Discontinued
0.7143	Intermediate Similarity	NPD9493	Approved
0.7133	Intermediate Similarity	NPD1511	Approved
0.7133	Intermediate Similarity	NPD6799	Approved
0.7109	Intermediate Similarity	NPD9264	Approved
0.7109	Intermediate Similarity	NPD9267	Approved
0.7109	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7109	Intermediate Similarity	NPD9263	Approved
0.7107	Intermediate Similarity	NPD6959	Discontinued
0.7097	Intermediate Similarity	NPD1934	Approved
0.7095	Intermediate Similarity	NPD1243	Approved
0.7063	Intermediate Similarity	NPD6232	Discontinued
0.7051	Intermediate Similarity	NPD2801	Approved
0.7047	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD3750	Approved
0.7047	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD1512	Approved
0.7029	Intermediate Similarity	NPD9269	Phase 2
0.7025	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD6100	Approved
0.7007	Intermediate Similarity	NPD6099	Approved
0.7	Intermediate Similarity	NPD4750	Phase 3
0.6993	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD1809	Phase 2
0.6985	Remote Similarity	NPD9268	Approved
0.698	Remote Similarity	NPD2654	Approved
0.698	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD3882	Suspended
0.6959	Remote Similarity	NPD2344	Approved
0.6957	Remote Similarity	NPD5710	Approved
0.6957	Remote Similarity	NPD5711	Approved
0.6939	Remote Similarity	NPD2799	Discontinued
0.6934	Remote Similarity	NPD2932	Approved
0.6912	Remote Similarity	NPD9545	Approved
0.6906	Remote Similarity	NPD3972	Approved
0.6899	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD6166	Phase 2
0.6871	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD5953	Discontinued
0.6866	Remote Similarity	NPD9281	Approved
0.6849	Remote Similarity	NPD230	Phase 1
0.6848	Remote Similarity	NPD7286	Phase 2
0.6813	Remote Similarity	NPD3749	Approved
0.6812	Remote Similarity	NPD3019	Approved
0.6807	Remote Similarity	NPD7074	Phase 3
0.6797	Remote Similarity	NPD9261	Approved
0.6792	Remote Similarity	NPD3817	Phase 2
0.6786	Remote Similarity	NPD9717	Approved
0.6779	Remote Similarity	NPD1551	Phase 2
0.6776	Remote Similarity	NPD2309	Approved
0.6774	Remote Similarity	NPD920	Approved
0.6767	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD1203	Approved
0.6759	Remote Similarity	NPD2313	Discontinued
0.6747	Remote Similarity	NPD7054	Approved
0.6736	Remote Similarity	NPD6832	Phase 2
0.6732	Remote Similarity	NPD3300	Phase 2
0.6732	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD2798	Approved
0.6711	Remote Similarity	NPD3748	Approved
0.6707	Remote Similarity	NPD7472	Approved
0.6688	Remote Similarity	NPD7458	Discontinued
0.6687	Remote Similarity	NPD3818	Discontinued
0.6686	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD7808	Phase 3
0.6667	Remote Similarity	NPD5403	Approved
0.6667	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD6020	Phase 2
0.6646	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD7251	Discontinued
0.6627	Remote Similarity	NPD6559	Discontinued
0.6626	Remote Similarity	NPD5494	Approved
0.6622	Remote Similarity	NPD5124	Phase 1
0.6622	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD4628	Phase 3
0.66	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD422	Phase 1
0.6587	Remote Similarity	NPD2859	Approved
0.6587	Remote Similarity	NPD2860	Approved
0.6582	Remote Similarity	NPD3226	Approved
0.6568	Remote Similarity	NPD6797	Phase 2
0.656	Remote Similarity	NPD845	Approved
0.6552	Remote Similarity	NPD4208	Discontinued
0.6538	Remote Similarity	NPD5401	Approved
0.6531	Remote Similarity	NPD3268	Approved
0.6531	Remote Similarity	NPD3764	Approved
0.6529	Remote Similarity	NPD6104	Discontinued
0.6517	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD2346	Discontinued
0.6512	Remote Similarity	NPD1242	Phase 1
0.6508	Remote Similarity	NPD2933	Approved
0.6508	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD2934	Approved
0.6506	Remote Similarity	NPD3926	Phase 2
0.6503	Remote Similarity	NPD1755	Approved
0.6496	Remote Similarity	NPD5951	Approved
0.6494	Remote Similarity	NPD3400	Discontinued
0.6494	Remote Similarity	NPD8166	Discontinued
0.6494	Remote Similarity	NPD7003	Approved
0.6486	Remote Similarity	NPD520	Approved
0.6483	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD919	Approved
0.6456	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD8150	Discontinued
0.6434	Remote Similarity	NPD3020	Approved
0.6419	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6414	Remote Similarity	NPD2797	Approved
0.6412	Remote Similarity	NPD1729	Discontinued
0.6408	Remote Similarity	NPD3023	Approved
0.6408	Remote Similarity	NPD3026	Approved
0.6395	Remote Similarity	NPD4207	Discontinued
0.6395	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD1247	Approved
0.6384	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD3024	Approved
0.6383	Remote Similarity	NPD3025	Approved
0.638	Remote Similarity	NPD5402	Approved
0.6374	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD1237	Approved
0.6364	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6353	Remote Similarity	NPD5844	Phase 1
0.6338	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6319	Remote Similarity	NPD1465	Phase 2
0.6319	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6313	Remote Similarity	NPD4360	Phase 2
0.6313	Remote Similarity	NPD4363	Phase 3
0.6312	Remote Similarity	NPD1759	Phase 1
0.6309	Remote Similarity	NPD411	Approved
0.6309	Remote Similarity	NPD1296	Phase 2
0.6304	Remote Similarity	NPD1241	Discontinued
0.6296	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6291	Remote Similarity	NPD447	Suspended
0.6288	Remote Similarity	NPD1929	Approved
0.6288	Remote Similarity	NPD1930	Approved
0.6288	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD4908	Phase 1
0.628	Remote Similarity	NPD2296	Approved
0.6278	Remote Similarity	NPD4361	Phase 2
0.6278	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD4749	Approved
0.6275	Remote Similarity	NPD4308	Phase 3
0.6275	Remote Similarity	NPD7033	Discontinued
0.6272	Remote Similarity	NPD2403	Approved
0.6271	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6267	Remote Similarity	NPD6663	Approved
0.626	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6259	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.625	Remote Similarity	NPD8434	Phase 2
0.6241	Remote Similarity	NPD1758	Phase 1
0.6233	Remote Similarity	NPD1876	Approved

Structure

CID329205 OpenBabel06191716202D 48 49 0 0 1 0 0 0 0 0999 V2000 -5.9409 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -7.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4870 -7.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -5.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6383 -6.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 -3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6383 -7.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 -4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6974 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6383 -0.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 0.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -1.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 1.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -1.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 40 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 31 1 0 0 0 0 14 23 2 0 0 0 0 15 24 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 40 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 27 32 1 0 0 0 0 27 41 2 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 29 34 1 0 0 0 0 29 36 2 0 0 0 0 30 37 1 0 0 0 0 30 38 2 0 0 0 0 31 33 1 0 0 0 0 31 42 2 0 0 0 0 32 37 1 0 0 0 0 32 39 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 43 1 0 0 0 0 35 44 1 0 0 0 0 36 45 1 0 0 0 0 37 46 2 0 0 0 0 38 40 1 0 0 0 0 38 47 1 0 0 0 0 39 40 1 0 0 0 0 39 48 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL1631977
ZINC

Physicochemical Properties

Molecular Weight:	662.38
ALogP:	4.0015
MLogP:	4.98
XLogP:	8.004
# Rotatable Bonds:	30
Polar Surface Area:	152.36
# H-Bond Aceptor:	5
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	48

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