NPASS Natural Product

Natural Product: NPC290466

Natural Product ID:	NPC290466
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C33H38O12
Standard InCHIKey:	LVPYBOBVOZCRRB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C33H38O12/c1-8-10-19(36)21-24(38)14(11-16-26(40)20(13(3)34)30(44)32(4,5)28(16)42)23(37)15(25(21)39)12-17-27(41)22(18(35)9-2)31(45)33(6,7)29(17)43/h37-39,42-45H,8-12H2,1-7H3
Canonical SMILES:	CCCC(=O)c1c(O)c(CC2=C(O)C(C(=C(C2=O)C(=O)CC)O)(C)C)c(c(c1O)CC1=C(O)C(C(=C(C1=O)C(=O)C)O)(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
NPO536	Dryopteris crassirhizoma	Species	Dryopteridaceae	Eukaryota				PMID[16870425]
NPO536	Dryopteris crassirhizoma	Species	Dryopteridaceae	Eukaryota				TCM_Taiwan*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT865	Individual Protein	Fatty acid synthase	Homo sapiens	IC50	=	31000	nM	16870425

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 NPC290466 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	241
0.1-0.2	1132
0.2-0.3	2421
0.3-0.4	7051
0.4-0.5	7814
0.5-0.6	5124
0.6-0.7	4723
0.7-0.8	2215
0.8-0.85	119
0.85-0.9	40
0.9-0.95	5
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9672	High Similarity	NPC73203
0.958	High Similarity	NPC66252
0.9508	High Similarity	NPC329205
0.9508	High Similarity	NPC316625
0.9431	High Similarity	NPC475553
0.9431	High Similarity	NPC164894
0.9426	High Similarity	NPC328983
0.925	High Similarity	NPC229649
0.9098	High Similarity	NPC232708
0.8846	High Similarity	NPC475088
0.879	High Similarity	NPC91105
0.874	High Similarity	NPC116513
0.8722	High Similarity	NPC473622
0.872	High Similarity	NPC65761
0.872	High Similarity	NPC472029
0.871	High Similarity	NPC215392
0.8672	High Similarity	NPC221777
0.8661	High Similarity	NPC267846
0.8629	High Similarity	NPC149246
0.8615	High Similarity	NPC279566
0.8594	High Similarity	NPC30501
0.8594	High Similarity	NPC162612
0.8594	High Similarity	NPC23126
0.8594	High Similarity	NPC100067
0.8594	High Similarity	NPC169250
0.8594	High Similarity	NPC103356
0.8594	High Similarity	NPC98254
0.8594	High Similarity	NPC190043
0.8594	High Similarity	NPC72158
0.8594	High Similarity	NPC105157
0.8594	High Similarity	NPC266689
0.8583	High Similarity	NPC475733
0.8571	High Similarity	NPC306288
0.856	High Similarity	NPC303737
0.856	High Similarity	NPC226275
0.854	High Similarity	NPC326193
0.854	High Similarity	NPC323884
0.854	High Similarity	NPC321148
0.854	High Similarity	NPC321629
0.8538	High Similarity	NPC186628
0.8527	High Similarity	NPC470981
0.8527	High Similarity	NPC21305
0.8527	High Similarity	NPC473017
0.8519	High Similarity	NPC477055
0.8519	High Similarity	NPC54820
0.8519	High Similarity	NPC268178
0.8519	High Similarity	NPC477056
0.8519	High Similarity	NPC180501
0.8516	High Similarity	NPC62952
0.8492	Intermediate Similarity	NPC218333
0.8492	Intermediate Similarity	NPC309765
0.8467	Intermediate Similarity	NPC316560
0.8467	Intermediate Similarity	NPC316911
0.8462	Intermediate Similarity	NPC474998
0.8421	Intermediate Similarity	NPC16197
0.8421	Intermediate Similarity	NPC474117
0.8421	Intermediate Similarity	NPC474224
0.8409	Intermediate Similarity	NPC474109
0.8409	Intermediate Similarity	NPC185624
0.8409	Intermediate Similarity	NPC175738
0.84	Intermediate Similarity	NPC294037
0.8397	Intermediate Similarity	NPC21378
0.8397	Intermediate Similarity	NPC470987
0.8387	Intermediate Similarity	NPC40649
0.8387	Intermediate Similarity	NPC209486
0.8358	Intermediate Similarity	NPC475917
0.8346	Intermediate Similarity	NPC215875
0.8346	Intermediate Similarity	NPC15834
0.8333	Intermediate Similarity	NPC146642
0.8333	Intermediate Similarity	NPC275504
0.8333	Intermediate Similarity	NPC475042
0.8321	Intermediate Similarity	NPC476119
0.8309	Intermediate Similarity	NPC255801
0.8309	Intermediate Similarity	NPC87723
0.8309	Intermediate Similarity	NPC322301
0.8296	Intermediate Similarity	NPC191976
0.8284	Intermediate Similarity	NPC470984
0.8273	Intermediate Similarity	NPC325346
0.8268	Intermediate Similarity	NPC196976
0.8268	Intermediate Similarity	NPC242895
0.8235	Intermediate Similarity	NPC53001
0.8235	Intermediate Similarity	NPC470985
0.8235	Intermediate Similarity	NPC470989
0.8231	Intermediate Similarity	NPC473691
0.8209	Intermediate Similarity	NPC213485
0.8209	Intermediate Similarity	NPC139074
0.8209	Intermediate Similarity	NPC40524
0.8209	Intermediate Similarity	NPC470988
0.8203	Intermediate Similarity	NPC32032
0.8203	Intermediate Similarity	NPC133909
0.8188	Intermediate Similarity	NPC270913
0.8175	Intermediate Similarity	NPC161617
0.816	Intermediate Similarity	NPC121259
0.8154	Intermediate Similarity	NPC477454
0.8148	Intermediate Similarity	NPC282780
0.8148	Intermediate Similarity	NPC166480
0.8148	Intermediate Similarity	NPC270899
0.8129	Intermediate Similarity	NPC289660
0.8129	Intermediate Similarity	NPC82920
0.8129	Intermediate Similarity	NPC164697
0.8125	Intermediate Similarity	NPC267552
0.8125	Intermediate Similarity	NPC73532
0.8125	Intermediate Similarity	NPC224273
0.8125	Intermediate Similarity	NPC143427
0.8125	Intermediate Similarity	NPC115159
0.8125	Intermediate Similarity	NPC19174
0.8125	Intermediate Similarity	NPC156139
0.8125	Intermediate Similarity	NPC45438
0.812	Intermediate Similarity	NPC259942
0.812	Intermediate Similarity	NPC84772
0.8116	Intermediate Similarity	NPC254168
0.8116	Intermediate Similarity	NPC272844
0.8116	Intermediate Similarity	NPC248995
0.8102	Intermediate Similarity	NPC44960
0.8102	Intermediate Similarity	NPC470983
0.8102	Intermediate Similarity	NPC474110
0.8102	Intermediate Similarity	NPC470982
0.8102	Intermediate Similarity	NPC147691
0.8099	Intermediate Similarity	NPC85393
0.8099	Intermediate Similarity	NPC110882
0.8099	Intermediate Similarity	NPC271944
0.8088	Intermediate Similarity	NPC474076
0.8088	Intermediate Similarity	NPC130899
0.8088	Intermediate Similarity	NPC283590
0.8088	Intermediate Similarity	NPC103842
0.8088	Intermediate Similarity	NPC470210
0.8088	Intermediate Similarity	NPC249272
0.8088	Intermediate Similarity	NPC244640
0.8088	Intermediate Similarity	NPC290803
0.8088	Intermediate Similarity	NPC279291
0.8088	Intermediate Similarity	NPC70859
0.8088	Intermediate Similarity	NPC61153
0.8074	Intermediate Similarity	NPC180261
0.8074	Intermediate Similarity	NPC267205
0.8074	Intermediate Similarity	NPC114183
0.8074	Intermediate Similarity	NPC285054
0.8074	Intermediate Similarity	NPC37299
0.8071	Intermediate Similarity	NPC111201
0.8071	Intermediate Similarity	NPC476508
0.806	Intermediate Similarity	NPC250057
0.806	Intermediate Similarity	NPC324482
0.8058	Intermediate Similarity	NPC470986
0.8058	Intermediate Similarity	NPC240305
0.8058	Intermediate Similarity	NPC275903
0.8047	Intermediate Similarity	NPC297186
0.8045	Intermediate Similarity	NPC92624
0.8045	Intermediate Similarity	NPC230818
0.8031	Intermediate Similarity	NPC188814
0.8031	Intermediate Similarity	NPC195262
0.8029	Intermediate Similarity	NPC65005
0.8029	Intermediate Similarity	NPC194764
0.8029	Intermediate Similarity	NPC101752
0.8029	Intermediate Similarity	NPC13575
0.8029	Intermediate Similarity	NPC156092
0.8029	Intermediate Similarity	NPC131039
0.8029	Intermediate Similarity	NPC264112
0.8029	Intermediate Similarity	NPC299734
0.8028	Intermediate Similarity	NPC194949
0.8028	Intermediate Similarity	NPC282957
0.8015	Intermediate Similarity	NPC10926
0.8015	Intermediate Similarity	NPC12070
0.8014	Intermediate Similarity	NPC473509
0.8014	Intermediate Similarity	NPC475131
0.8014	Intermediate Similarity	NPC297600
0.8014	Intermediate Similarity	NPC473770
0.8014	Intermediate Similarity	NPC204469
0.8	Intermediate Similarity	NPC92079
0.8	Intermediate Similarity	NPC27490
0.7986	Intermediate Similarity	NPC243528
0.7986	Intermediate Similarity	NPC242994
0.7986	Intermediate Similarity	NPC470083
0.7986	Intermediate Similarity	NPC112789
0.7986	Intermediate Similarity	NPC138099
0.7986	Intermediate Similarity	NPC219584
0.7986	Intermediate Similarity	NPC251681
0.7986	Intermediate Similarity	NPC19622
0.7985	Intermediate Similarity	NPC17840
0.7985	Intermediate Similarity	NPC247477
0.7971	Intermediate Similarity	NPC168105
0.7971	Intermediate Similarity	NPC12165
0.7971	Intermediate Similarity	NPC186838
0.7971	Intermediate Similarity	NPC174999
0.7971	Intermediate Similarity	NPC150399
0.7971	Intermediate Similarity	NPC66349
0.7971	Intermediate Similarity	NPC98115
0.7971	Intermediate Similarity	NPC249606
0.7971	Intermediate Similarity	NPC477243
0.7971	Intermediate Similarity	NPC41461
0.7971	Intermediate Similarity	NPC25287
0.7971	Intermediate Similarity	NPC1486
0.7971	Intermediate Similarity	NPC477244
0.7971	Intermediate Similarity	NPC471905
0.7971	Intermediate Similarity	NPC274109
0.7971	Intermediate Similarity	NPC477242
0.797	Intermediate Similarity	NPC24869
0.7969	Intermediate Similarity	NPC159525
0.7955	Intermediate Similarity	NPC8745
0.7943	Intermediate Similarity	NPC474961
0.7941	Intermediate Similarity	NPC103105
0.7939	Intermediate Similarity	NPC13238

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC290466 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	263
0.1-0.2	979
0.2-0.3	1803
0.3-0.4	3010
0.4-0.5	2075
0.5-0.6	807
0.6-0.7	183
0.7-0.8	39
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
0.8846	High Similarity	NPD6651	Approved
0.8058	Intermediate Similarity	NPD2800	Approved
0.7899	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7832	Intermediate Similarity	NPD7390	Discontinued
0.7778	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7615	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD1240	Approved
0.7609	Intermediate Similarity	NPD943	Approved
0.755	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD1510	Phase 2
0.75	Intermediate Similarity	NPD1607	Approved
0.7413	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD4380	Phase 2
0.7368	Intermediate Similarity	NPD7819	Suspended
0.7361	Intermediate Similarity	NPD1549	Phase 2
0.7351	Intermediate Similarity	NPD7411	Suspended
0.7338	Intermediate Similarity	NPD7075	Discontinued
0.7297	Intermediate Similarity	NPD2534	Approved
0.7297	Intermediate Similarity	NPD2533	Approved
0.7297	Intermediate Similarity	NPD2532	Approved
0.7255	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD5405	Approved
0.7222	Intermediate Similarity	NPD5404	Approved
0.7222	Intermediate Similarity	NPD5406	Approved
0.7222	Intermediate Similarity	NPD5408	Approved
0.719	Intermediate Similarity	NPD6801	Discontinued
0.7185	Intermediate Similarity	NPD1201	Approved
0.7153	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD2796	Approved
0.7101	Intermediate Similarity	NPD1470	Approved
0.7101	Intermediate Similarity	NPD1164	Approved
0.7089	Intermediate Similarity	NPD6959	Discontinued
0.7063	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD7768	Phase 2
0.7037	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD7473	Discontinued
0.7	Intermediate Similarity	NPD1511	Approved
0.6986	Remote Similarity	NPD2935	Discontinued
0.6968	Remote Similarity	NPD1934	Approved
0.696	Remote Similarity	NPD940	Approved
0.696	Remote Similarity	NPD846	Approved
0.6937	Remote Similarity	NPD6232	Discontinued
0.6923	Remote Similarity	NPD2801	Approved
0.6913	Remote Similarity	NPD3750	Approved
0.6908	Remote Similarity	NPD1512	Approved
0.6899	Remote Similarity	NPD9266	Approved
0.6899	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD74	Approved
0.6887	Remote Similarity	NPD6799	Approved
0.6866	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD9493	Approved
0.6846	Remote Similarity	NPD1243	Approved
0.6846	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD6599	Discontinued
0.6822	Remote Similarity	NPD9264	Approved
0.6822	Remote Similarity	NPD9263	Approved
0.6822	Remote Similarity	NPD9267	Approved
0.6822	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.68	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.68	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD9269	Phase 2
0.6757	Remote Similarity	NPD6099	Approved
0.6757	Remote Similarity	NPD6100	Approved
0.6748	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD6166	Phase 2
0.6736	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD2654	Approved
0.673	Remote Similarity	NPD3882	Suspended
0.6728	Remote Similarity	NPD5711	Approved
0.6728	Remote Similarity	NPD5710	Approved
0.6727	Remote Similarity	NPD7286	Phase 2
0.6718	Remote Similarity	NPD4750	Phase 3
0.6715	Remote Similarity	NPD9268	Approved
0.6711	Remote Similarity	NPD3300	Phase 2
0.6711	Remote Similarity	NPD2344	Approved
0.6689	Remote Similarity	NPD2799	Discontinued
0.6687	Remote Similarity	NPD3749	Approved
0.6687	Remote Similarity	NPD7074	Phase 3
0.6667	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2932	Approved
0.6667	Remote Similarity	NPD3817	Phase 2
0.6647	Remote Similarity	NPD5953	Discontinued
0.6645	Remote Similarity	NPD920	Approved
0.6642	Remote Similarity	NPD9545	Approved
0.6627	Remote Similarity	NPD7054	Approved
0.6621	Remote Similarity	NPD2313	Discontinued
0.6599	Remote Similarity	NPD230	Phase 1
0.6593	Remote Similarity	NPD9281	Approved
0.6587	Remote Similarity	NPD7472	Approved
0.6577	Remote Similarity	NPD3748	Approved
0.6573	Remote Similarity	NPD2798	Approved
0.6568	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD7808	Phase 3
0.6566	Remote Similarity	NPD3818	Discontinued
0.656	Remote Similarity	NPD1809	Phase 2
0.6547	Remote Similarity	NPD3019	Approved
0.6538	Remote Similarity	NPD5403	Approved
0.6536	Remote Similarity	NPD2309	Approved
0.6533	Remote Similarity	NPD1551	Phase 2
0.6527	Remote Similarity	NPD6020	Phase 2
0.6525	Remote Similarity	NPD3972	Approved
0.6525	Remote Similarity	NPD9717	Approved
0.6522	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD9261	Approved
0.6509	Remote Similarity	NPD6559	Discontinued
0.6509	Remote Similarity	NPD7251	Discontinued
0.6503	Remote Similarity	NPD5494	Approved
0.6503	Remote Similarity	NPD1203	Approved
0.6494	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD5124	Phase 1
0.6486	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6483	Remote Similarity	NPD6832	Phase 2
0.6467	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6456	Remote Similarity	NPD3226	Approved
0.6456	Remote Similarity	NPD7458	Discontinued
0.645	Remote Similarity	NPD6797	Phase 2
0.6416	Remote Similarity	NPD8150	Discontinued
0.641	Remote Similarity	NPD5401	Approved
0.641	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6395	Remote Similarity	NPD3268	Approved
0.6395	Remote Similarity	NPD3764	Approved
0.6382	Remote Similarity	NPD2346	Discontinued
0.637	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6338	Remote Similarity	NPD422	Phase 1
0.6329	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD6104	Discontinued
0.6299	Remote Similarity	NPD2859	Approved
0.6299	Remote Similarity	NPD2860	Approved
0.6296	Remote Similarity	NPD1465	Phase 2
0.6294	Remote Similarity	NPD1729	Discontinued
0.6287	Remote Similarity	NPD3926	Phase 2
0.6284	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD2797	Approved
0.6271	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.627	Remote Similarity	NPD845	Approved
0.6258	Remote Similarity	NPD7003	Approved
0.6258	Remote Similarity	NPD4628	Phase 3
0.6258	Remote Similarity	NPD3400	Discontinued
0.6258	Remote Similarity	NPD5402	Approved
0.6258	Remote Similarity	NPD8166	Discontinued
0.6257	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.625	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6242	Remote Similarity	NPD520	Approved
0.6242	Remote Similarity	NPD919	Approved
0.6235	Remote Similarity	NPD5844	Phase 1
0.6232	Remote Similarity	NPD5951	Approved
0.6231	Remote Similarity	NPD1242	Phase 1
0.6224	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.622	Remote Similarity	NPD2934	Approved
0.622	Remote Similarity	NPD2933	Approved
0.6209	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6201	Remote Similarity	NPD4360	Phase 2
0.6201	Remote Similarity	NPD4363	Phase 3
0.619	Remote Similarity	NPD4208	Discontinued
0.6174	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6173	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6168	Remote Similarity	NPD1247	Approved
0.6167	Remote Similarity	NPD4361	Phase 2
0.6167	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD3023	Approved
0.6154	Remote Similarity	NPD3020	Approved
0.6154	Remote Similarity	NPD3026	Approved
0.6154	Remote Similarity	NPD2403	Approved
0.6149	Remote Similarity	NPD4908	Phase 1
0.6145	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6144	Remote Similarity	NPD7033	Discontinued
0.6144	Remote Similarity	NPD4308	Phase 3
0.6138	Remote Similarity	NPD1755	Approved
0.6138	Remote Similarity	NPD4749	Approved
0.6127	Remote Similarity	NPD3024	Approved
0.6127	Remote Similarity	NPD3025	Approved
0.6122	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6099	Remote Similarity	NPD7700	Phase 2
0.6099	Remote Similarity	NPD7699	Phase 2
0.6094	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.609	Remote Similarity	NPD1237	Approved
0.6084	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6084	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6067	Remote Similarity	NPD1296	Phase 2
0.6067	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6067	Remote Similarity	NPD411	Approved
0.6061	Remote Similarity	NPD2296	Approved
0.6061	Remote Similarity	NPD4288	Approved
0.6056	Remote Similarity	NPD1548	Phase 1
0.6056	Remote Similarity	NPD1759	Phase 1
0.6054	Remote Similarity	NPD3267	Approved
0.6054	Remote Similarity	NPD3266	Approved
0.6053	Remote Similarity	NPD447	Suspended
0.6045	Remote Similarity	NPD8434	Phase 2
0.6043	Remote Similarity	NPD1241	Discontinued

Structure

CID290466 OpenBabel06191716102D 45 47 0 0 0 0 0 0 0 0999 V2000 1.6614 -7.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9681 -2.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9965 -5.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9557 -5.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 0.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -7.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -6.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 -2.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -2.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -2.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 -3.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -3.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 -2.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -1.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 0.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -5.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3068 -2.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -4.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -2.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 -4.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -4.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 -2.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -0.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 -3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3068 -3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 0.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 -4.3163 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 9.1375 -1.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 -6.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -1.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 -4.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -4.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 -1.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 -4.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -1.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -4.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 1.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 13 1 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 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 20 1 0 0 0 0 13 34 2 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 23 1 0 0 0 0 15 25 2 0 0 0 0 16 26 1 0 0 0 0 16 28 2 0 0 0 0 17 27 1 0 0 0 0 17 29 2 0 0 0 0 18 22 1 0 0 0 0 18 35 2 0 0 0 0 19 21 1 0 0 0 0 19 36 2 0 0 0 0 20 26 1 0 0 0 0 20 30 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 22 31 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 2 0 0 0 0 27 41 2 0 0 0 0 28 32 1 0 0 0 0 28 42 1 0 0 0 0 29 33 1 0 0 0 0 29 43 1 0 0 0 0 30 32 1 0 0 0 0 30 44 1 0 0 0 0 31 33 1 0 0 0 0 31 45 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3706848
ZINC

Physicochemical Properties

Molecular Weight:	626.24
ALogP:	-1.2286
MLogP:	3.77
XLogP:	2.228
# Rotatable Bonds:	24
Polar Surface Area:	226.96
# H-Bond Aceptor:	9
# H-Bond Donor:	7
# Rings:	3
# Heavy Atoms:	45

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