NPASS Natural Product

Natural Product: NPC187494

Natural Product ID:	NPC187494
Common Name:	Kansuinin E
IUPAC Name:
Synonyms:	kansuinin E
Molecular Formula:	C41H47NO14
Standard InCHIKey:	ILKUUGNKCOAKED-DUCZBVBTSA-N
Standard InCHI:	InChI=1S/C41H47NO14/c1-20-18-41(56-26(7)46)29(30(20)50-23(4)43)31(51-24(5)44)21(2)32(52-25(6)45)34(54-38(48)27-14-11-10-12-15-27)37(55-39(49)28-16-13-17-42-19-28)40(8,9)36-33(53-36)22(3)35(41)47/h10-17,19-20,22,29-34,36-37H,2,18H2,1,3-9H3/t20-,22+,29+,30-,31-,32-,33+,34+,36-,37+,41+/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C)C(=C)[C@H](OC(=O)C)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1cccnc1)C([C@@H]1[C@@H]([C@H](C2=O)C)O1)(C)C)OC(=O)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
NPO14260	Euphorbia kansui	Species	Euphorbiaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
ED50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT886	Cell Line	NIH3T3	Mus musculus	ED50	=	0.23	ug/ml	15387657
NPT886	Cell Line	NIH3T3	Mus musculus	ED50	>	50	ug/ml	15387657

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 NPC187494 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	285
0.1-0.2	1237
0.2-0.3	3501
0.3-0.4	9226
0.4-0.5	12316
0.5-0.6	3468
0.6-0.7	668
0.7-0.8	78
0.8-0.85	80
0.85-0.9	11
0.9-0.95	15
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9588	High Similarity	NPC40919
0.9588	High Similarity	NPC470189
0.9534	High Similarity	NPC470190
0.9502	High Similarity	NPC233727
0.9495	High Similarity	NPC319556
0.9394	High Similarity	NPC193361
0.9394	High Similarity	NPC207531
0.9394	High Similarity	NPC62844
0.9227	High Similarity	NPC213143
0.9146	High Similarity	NPC476467
0.9146	High Similarity	NPC280473
0.9146	High Similarity	NPC323551
0.91	High Similarity	NPC41724
0.91	High Similarity	NPC51008
0.9091	High Similarity	NPC238278
0.9082	High Similarity	NPC311196
0.9082	High Similarity	NPC134384
0.9034	High Similarity	NPC14116
0.9034	High Similarity	NPC285411
0.8818	High Similarity	NPC165837
0.8762	High Similarity	NPC475601
0.8726	High Similarity	NPC150698
0.8726	High Similarity	NPC96801
0.8713	High Similarity	NPC472752
0.8592	High Similarity	NPC264674
0.8578	High Similarity	NPC26881
0.8524	High Similarity	NPC477903
0.8519	High Similarity	NPC35208
0.8512	High Similarity	NPC469748
0.8502	High Similarity	NPC4421
0.8498	Intermediate Similarity	NPC124029
0.8498	Intermediate Similarity	NPC211920
0.8491	Intermediate Similarity	NPC328154
0.8483	Intermediate Similarity	NPC235364
0.8476	Intermediate Similarity	NPC477901
0.8447	Intermediate Similarity	NPC253482
0.8436	Intermediate Similarity	NPC477912
0.8419	Intermediate Similarity	NPC91125
0.8413	Intermediate Similarity	NPC228331
0.8413	Intermediate Similarity	NPC319128
0.8404	Intermediate Similarity	NPC477900
0.8404	Intermediate Similarity	NPC477902
0.8404	Intermediate Similarity	NPC477899
0.8381	Intermediate Similarity	NPC473115
0.8381	Intermediate Similarity	NPC62367
0.8381	Intermediate Similarity	NPC6576
0.8381	Intermediate Similarity	NPC473089
0.8381	Intermediate Similarity	NPC212768
0.8381	Intermediate Similarity	NPC158020
0.8381	Intermediate Similarity	NPC75600
0.838	Intermediate Similarity	NPC477906
0.8364	Intermediate Similarity	NPC148860
0.8341	Intermediate Similarity	NPC301368
0.8341	Intermediate Similarity	NPC84815
0.8341	Intermediate Similarity	NPC216428
0.8333	Intermediate Similarity	NPC475648
0.8333	Intermediate Similarity	NPC471016
0.8317	Intermediate Similarity	NPC472553
0.8286	Intermediate Similarity	NPC477907
0.8286	Intermediate Similarity	NPC42678
0.8286	Intermediate Similarity	NPC477909
0.8286	Intermediate Similarity	NPC470306
0.8286	Intermediate Similarity	NPC477910
0.8246	Intermediate Similarity	NPC6981
0.8246	Intermediate Similarity	NPC475408
0.8246	Intermediate Similarity	NPC471014
0.8224	Intermediate Similarity	NPC477788
0.8224	Intermediate Similarity	NPC477911
0.8224	Intermediate Similarity	NPC127720
0.8224	Intermediate Similarity	NPC127026
0.8208	Intermediate Similarity	NPC144779
0.8208	Intermediate Similarity	NPC294579
0.8186	Intermediate Similarity	NPC471980
0.8182	Intermediate Similarity	NPC475426
0.8174	Intermediate Similarity	NPC319880
0.8174	Intermediate Similarity	NPC244839
0.8174	Intermediate Similarity	NPC320324
0.8173	Intermediate Similarity	NPC472550
0.8173	Intermediate Similarity	NPC48042
0.8173	Intermediate Similarity	NPC304179
0.8169	Intermediate Similarity	NPC472555
0.8157	Intermediate Similarity	NPC146824
0.8136	Intermediate Similarity	NPC237702
0.8128	Intermediate Similarity	NPC292416
0.8128	Intermediate Similarity	NPC473689
0.8119	Intermediate Similarity	NPC475362
0.8102	Intermediate Similarity	NPC76565
0.8102	Intermediate Similarity	NPC250807
0.8102	Intermediate Similarity	NPC57797
0.8075	Intermediate Similarity	NPC477908
0.8075	Intermediate Similarity	NPC206343
0.8073	Intermediate Similarity	NPC228377
0.8073	Intermediate Similarity	NPC87152
0.8073	Intermediate Similarity	NPC475600
0.8073	Intermediate Similarity	NPC475631
0.8073	Intermediate Similarity	NPC122968
0.8073	Intermediate Similarity	NPC477787
0.8073	Intermediate Similarity	NPC476110
0.8073	Intermediate Similarity	NPC328186
0.8065	Intermediate Similarity	NPC475137
0.8065	Intermediate Similarity	NPC473850
0.8065	Intermediate Similarity	NPC475498
0.8063	Intermediate Similarity	NPC38959
0.8063	Intermediate Similarity	NPC327904
0.8038	Intermediate Similarity	NPC63041
0.8037	Intermediate Similarity	NPC475644
0.8037	Intermediate Similarity	NPC471190
0.8037	Intermediate Similarity	NPC470486
0.8037	Intermediate Similarity	NPC471977
0.8018	Intermediate Similarity	NPC475406
0.7981	Intermediate Similarity	NPC289086
0.7972	Intermediate Similarity	NPC292517
0.7964	Intermediate Similarity	NPC475596
0.7964	Intermediate Similarity	NPC316841
0.7964	Intermediate Similarity	NPC475303
0.7961	Intermediate Similarity	NPC470279
0.7945	Intermediate Similarity	NPC473506
0.7944	Intermediate Similarity	NPC30570
0.7928	Intermediate Similarity	NPC30456
0.7904	Intermediate Similarity	NPC475315
0.7904	Intermediate Similarity	NPC324619
0.7872	Intermediate Similarity	NPC473833
0.786	Intermediate Similarity	NPC475533
0.7857	Intermediate Similarity	NPC327769
0.7811	Intermediate Similarity	NPC471015
0.7778	Intermediate Similarity	NPC170751
0.7742	Intermediate Similarity	NPC162812
0.7702	Intermediate Similarity	NPC53255
0.7702	Intermediate Similarity	NPC326930
0.7702	Intermediate Similarity	NPC475301
0.7702	Intermediate Similarity	NPC85879
0.7689	Intermediate Similarity	NPC309498
0.767	Intermediate Similarity	NPC103230
0.7669	Intermediate Similarity	NPC13603
0.7662	Intermediate Similarity	NPC471013
0.7662	Intermediate Similarity	NPC180668
0.7662	Intermediate Similarity	NPC148896
0.7583	Intermediate Similarity	NPC471978
0.757	Intermediate Similarity	NPC475835
0.7533	Intermediate Similarity	NPC471004
0.7532	Intermediate Similarity	NPC10904
0.7524	Intermediate Similarity	NPC320748
0.7524	Intermediate Similarity	NPC324245
0.751	Intermediate Similarity	NPC328928
0.75	Intermediate Similarity	NPC328559
0.75	Intermediate Similarity	NPC32451
0.75	Intermediate Similarity	NPC155792
0.749	Intermediate Similarity	NPC471979
0.7477	Intermediate Similarity	NPC111732
0.7453	Intermediate Similarity	NPC79223
0.7436	Intermediate Similarity	NPC476090
0.7393	Intermediate Similarity	NPC329024
0.7391	Intermediate Similarity	NPC44354
0.7381	Intermediate Similarity	NPC135950
0.7358	Intermediate Similarity	NPC107287
0.735	Intermediate Similarity	NPC249614
0.7346	Intermediate Similarity	NPC109922
0.7327	Intermediate Similarity	NPC156044
0.7324	Intermediate Similarity	NPC103361
0.7313	Intermediate Similarity	NPC191310
0.7289	Intermediate Similarity	NPC253314
0.7277	Intermediate Similarity	NPC59033
0.7277	Intermediate Similarity	NPC317672
0.7235	Intermediate Similarity	NPC12944
0.7235	Intermediate Similarity	NPC25442
0.7163	Intermediate Similarity	NPC123395
0.715	Intermediate Similarity	NPC112741
0.7136	Intermediate Similarity	NPC317010
0.7081	Intermediate Similarity	NPC282103
0.7072	Intermediate Similarity	NPC314834
0.7056	Intermediate Similarity	NPC259791
0.7056	Intermediate Similarity	NPC476257
0.7056	Intermediate Similarity	NPC476256
0.7056	Intermediate Similarity	NPC476207
0.7056	Intermediate Similarity	NPC476205
0.7056	Intermediate Similarity	NPC476206
0.7056	Intermediate Similarity	NPC476129
0.7056	Intermediate Similarity	NPC476212
0.7053	Intermediate Similarity	NPC471997
0.7042	Intermediate Similarity	NPC56170
0.7042	Intermediate Similarity	NPC471546
0.7033	Intermediate Similarity	NPC207851
0.7023	Intermediate Similarity	NPC108804
0.7023	Intermediate Similarity	NPC476218
0.7017	Intermediate Similarity	NPC37473
0.7005	Intermediate Similarity	NPC164340
0.7004	Intermediate Similarity	NPC314270
0.7004	Intermediate Similarity	NPC141385
0.6995	Remote Similarity	NPC114974
0.6983	Remote Similarity	NPC57690
0.6982	Remote Similarity	NPC470280
0.6971	Remote Similarity	NPC107123
0.696	Remote Similarity	NPC249428
0.6959	Remote Similarity	NPC149708
0.6955	Remote Similarity	NPC317572
0.6955	Remote Similarity	NPC134637
0.6948	Remote Similarity	NPC469489
0.6937	Remote Similarity	NPC315545
0.6937	Remote Similarity	NPC314297
0.6934	Remote Similarity	NPC325775

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC187494 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	203
0.1-0.2	598
0.2-0.3	790
0.3-0.4	1685
0.4-0.5	3522
0.5-0.6	1983
0.6-0.7	354
0.7-0.8	25
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8238	Intermediate Similarity	NPD8304	Clinical (unspecified phase)
0.7513	Intermediate Similarity	NPD820	Phase 3
0.7395	Intermediate Similarity	NPD7396	Approved
0.7331	Intermediate Similarity	NPD8468	Phase 2
0.7265	Intermediate Similarity	NPD8325	Phase 3
0.7265	Intermediate Similarity	NPD8326	Phase 3
0.7265	Intermediate Similarity	NPD8327	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD2831	Approved
0.7217	Intermediate Similarity	NPD5975	Clinical (unspecified phase)
0.7156	Intermediate Similarity	NPD3947	Discontinued
0.715	Intermediate Similarity	NPD9271	Approved
0.7136	Intermediate Similarity	NPD2509	Approved
0.7136	Intermediate Similarity	NPD2510	Approved
0.7104	Intermediate Similarity	NPD4506	Discontinued
0.71	Intermediate Similarity	NPD5088	Discontinued
0.7067	Intermediate Similarity	NPD3394	Approved
0.7067	Intermediate Similarity	NPD3393	Approved
0.7067	Intermediate Similarity	NPD3389	Approved
0.7054	Intermediate Similarity	NPD3794	Approved
0.7054	Intermediate Similarity	NPD3795	Approved
0.7046	Intermediate Similarity	NPD7886	Phase 2
0.7046	Intermediate Similarity	NPD7885	Phase 2
0.704	Intermediate Similarity	NPD4417	Approved
0.7032	Intermediate Similarity	NPD2121	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD6529	Discontinued
0.701	Intermediate Similarity	NPD485	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6642	Approved
0.6957	Remote Similarity	NPD6641	Approved
0.6933	Remote Similarity	NPD6657	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD6635	Approved
0.6917	Remote Similarity	NPD1483	Discontinued
0.69	Remote Similarity	NPD6770	Approved
0.6892	Remote Similarity	NPD7010	Phase 3
0.687	Remote Similarity	NPD8479	Phase 2
0.684	Remote Similarity	NPD4301	Approved
0.6839	Remote Similarity	NPD107	Approved
0.6837	Remote Similarity	NPD2336	Approved
0.6804	Remote Similarity	NPD7777	Approved
0.6804	Remote Similarity	NPD7778	Approved
0.6804	Remote Similarity	NPD4987	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD53	Approved
0.6797	Remote Similarity	NPD3280	Approved
0.6783	Remote Similarity	NPD7878	Phase 2
0.678	Remote Similarity	NPD4952	Phase 3
0.675	Remote Similarity	NPD8409	Suspended
0.6749	Remote Similarity	NPD2511	Approved
0.674	Remote Similarity	NPD5475	Discontinued
0.674	Remote Similarity	NPD7927	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD7707	Approved
0.6717	Remote Similarity	NPD1270	Approved
0.6714	Remote Similarity	NPD5751	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD2307	Discontinued
0.6708	Remote Similarity	NPD3006	Discontinued
0.6708	Remote Similarity	NPD5891	Approved
0.6701	Remote Similarity	NPD9075	Approved
0.6701	Remote Similarity	NPD9074	Approved
0.6696	Remote Similarity	NPD6987	Phase 1
0.6695	Remote Similarity	NPD4373	Phase 2
0.6681	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.668	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4989	Phase 2
0.6667	Remote Similarity	NPD3326	Clinical (unspecified phase)
0.665	Remote Similarity	NPD2581	Approved
0.665	Remote Similarity	NPD2582	Approved
0.6622	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.661	Remote Similarity	NPD3925	Approved
0.6607	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD7708	Approved
0.659	Remote Similarity	NPD7233	Approved
0.659	Remote Similarity	NPD7234	Approved
0.6582	Remote Similarity	NPD5640	Discontinued
0.6575	Remote Similarity	NPD4376	Phase 3
0.6569	Remote Similarity	NPD5801	Clinical (unspecified phase)
0.6565	Remote Similarity	NPD7069	Discontinued
0.6564	Remote Similarity	NPD3371	Approved
0.6562	Remote Similarity	NPD7803	Approved
0.6561	Remote Similarity	NPD7061	Clinical (unspecified phase)
0.656	Remote Similarity	NPD8063	Discontinued
0.6548	Remote Similarity	NPD8373	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD6257	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD6962	Phase 2
0.6538	Remote Similarity	NPD4174	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD6790	Phase 1
0.6528	Remote Similarity	NPD4889	Approved
0.652	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6516	Remote Similarity	NPD4427	Phase 2
0.6511	Remote Similarity	NPD1996	Discontinued
0.6504	Remote Similarity	NPD5513	Phase 2
0.6504	Remote Similarity	NPD6176	Phase 1
0.6502	Remote Similarity	NPD180	Clinical (unspecified phase)
0.65	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6485	Remote Similarity	NPD4086	Phase 1
0.648	Remote Similarity	NPD2896	Discontinued
0.648	Remote Similarity	NPD5482	Discontinued
0.6468	Remote Similarity	NPD8370	Discontinued
0.6468	Remote Similarity	NPD7404	Approved
0.646	Remote Similarity	NPD6477	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD8485	Approved
0.645	Remote Similarity	NPD7470	Discontinued
0.6447	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD4500	Approved
0.6444	Remote Similarity	NPD4501	Approved
0.644	Remote Similarity	NPD8350	Clinical (unspecified phase)
0.644	Remote Similarity	NPD4369	Phase 2
0.6426	Remote Similarity	NPD1926	Approved
0.6425	Remote Similarity	NPD6665	Discontinued
0.6422	Remote Similarity	NPD5444	Phase 1
0.6413	Remote Similarity	NPD6226	Phase 3
0.641	Remote Similarity	NPD8160	Phase 2
0.6407	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6407	Remote Similarity	NPD6262	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD7688	Phase 1
0.6404	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD6955	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD4526	Approved
0.6396	Remote Similarity	NPD4529	Approved
0.6396	Remote Similarity	NPD4528	Approved
0.6393	Remote Similarity	NPD4948	Discontinued
0.6393	Remote Similarity	NPD8329	Phase 3
0.6393	Remote Similarity	NPD8020	Approved
0.6393	Remote Similarity	NPD8021	Approved
0.6392	Remote Similarity	NPD1627	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD7467	Discontinued
0.6387	Remote Similarity	NPD8356	Approved
0.6386	Remote Similarity	NPD5483	Clinical (unspecified phase)
0.6384	Remote Similarity	NPD5003	Discontinued
0.6382	Remote Similarity	NPD6825	Phase 1
0.6377	Remote Similarity	NPD1630	Approved
0.6376	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD8289	Discontinued
0.6372	Remote Similarity	NPD6479	Discontinued
0.6372	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD4491	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD6739	Clinical (unspecified phase)
0.6367	Remote Similarity	NPD7955	Approved
0.6367	Remote Similarity	NPD7956	Approved
0.6364	Remote Similarity	NPD5022	Discontinued
0.6359	Remote Similarity	NPD6026	Approved
0.6356	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6356	Remote Similarity	NPD4429	Discontinued
0.6352	Remote Similarity	NPD5866	Approved
0.6348	Remote Similarity	NPD7562	Approved
0.6345	Remote Similarity	NPD6298	Discontinued
0.634	Remote Similarity	NPD7496	Phase 2
0.6335	Remote Similarity	NPD8435	Approved
0.6332	Remote Similarity	NPD6323	Clinical (unspecified phase)
0.6332	Remote Similarity	NPD5901	Discontinued
0.6323	Remote Similarity	NPD6361	Phase 2
0.632	Remote Similarity	NPD7967	Discontinued
0.6318	Remote Similarity	NPD751	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6313	Remote Similarity	NPD1783	Clinical (unspecified phase)
0.6313	Remote Similarity	NPD3178	Discontinued
0.6311	Remote Similarity	NPD6206	Phase 1
0.6298	Remote Similarity	NPD5293	Phase 2
0.6298	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.6293	Remote Similarity	NPD5965	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD1631	Approved
0.6281	Remote Similarity	NPD8430	Approved
0.6281	Remote Similarity	NPD4804	Approved
0.6278	Remote Similarity	NPD4950	Approved
0.6274	Remote Similarity	NPD6872	Clinical (unspecified phase)
0.6267	Remote Similarity	NPD5898	Approved
0.6267	Remote Similarity	NPD1643	Phase 3
0.6267	Remote Similarity	NPD5897	Approved
0.6267	Remote Similarity	NPD5899	Approved
0.6266	Remote Similarity	NPD5072	Discontinued
0.6266	Remote Similarity	NPD648	Clinical (unspecified phase)
0.6265	Remote Similarity	NPD8091	Phase 3
0.6262	Remote Similarity	NPD6183	Clinical (unspecified phase)
0.6262	Remote Similarity	NPD2077	Approved
0.6262	Remote Similarity	NPD6182	Approved
0.6262	Remote Similarity	NPD43	Approved
0.6262	Remote Similarity	NPD2076	Approved
0.6261	Remote Similarity	NPD2564	Approved
0.6261	Remote Similarity	NPD8360	Approved
0.6261	Remote Similarity	NPD4499	Approved
0.6261	Remote Similarity	NPD2565	Phase 2
0.6261	Remote Similarity	NPD8361	Approved
0.625	Remote Similarity	NPD1173	Approved
0.6245	Remote Similarity	NPD5450	Discontinued
0.6244	Remote Similarity	NPD6791	Phase 2
0.6244	Remote Similarity	NPD1575	Approved
0.6244	Remote Similarity	NPD1573	Approved
0.6239	Remote Similarity	NPD3386	Phase 2
0.6239	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6234	Remote Similarity	NPD7001	Phase 3
0.6234	Remote Similarity	NPD6242	Discontinued
0.6233	Remote Similarity	NPD3785	Clinical (unspecified phase)
0.6232	Remote Similarity	NPD2809	Approved
0.623	Remote Similarity	NPD8375	Approved
0.623	Remote Similarity	NPD8374	Phase 3
0.6229	Remote Similarity	NPD4897	Phase 2
0.6228	Remote Similarity	NPD6219	Discontinued
0.6227	Remote Similarity	NPD6241	Phase 1
0.6226	Remote Similarity	NPD6446	Discontinued
0.6219	Remote Similarity	NPD4805	Approved
0.6217	Remote Similarity	NPD3217	Phase 2
0.6216	Remote Similarity	NPD4334	Discontinued

Structure

CID187494 OpenBabel06191715572D 56 60 0 0 1 0 0 0 0 0999 V2000 5.9723 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4999 -3.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4999 2.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 -4.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 -3.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 -4.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -5.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 -3.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 -1.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -3.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -1.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3532 -1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4601 0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1867 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 -0.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2534 -2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 1.3010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6860 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 -3.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -4.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -3.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5133 -0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -0.9524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4601 -1.2467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0781 -1.7772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3010 -2.2534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3010 1.3010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4762 -1.7772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0781 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 0.8248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7906 -2.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1067 -0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -1.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -3.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -5.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -0.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 1.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 -1.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3469 0.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 -2.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 -2.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -4.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 1.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 -3.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 -1.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -0.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 21 2 0 0 0 0 4 23 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 40 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 27 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 42 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 28 2 0 0 0 0 19 42 1 0 0 0 0 20 1 1 6 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 3 1 1 0 0 0 22 33 1 0 0 0 0 22 35 1 0 0 0 0 23 43 2 0 0 0 0 23 50 1 0 0 0 0 24 44 2 0 0 0 0 24 51 1 0 0 0 0 25 45 2 0 0 0 0 25 52 1 0 0 0 0 26 46 2 0 0 0 0 26 56 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 41 1 6 0 0 0 30 50 1 6 0 0 0 31 51 1 1 0 0 0 32 34 1 0 0 0 0 32 52 1 6 0 0 0 33 36 1 0 0 0 0 33 53 1 6 0 0 0 34 37 1 0 0 0 0 34 54 1 1 0 0 0 35 41 1 0 0 0 0 35 47 2 0 0 0 0 36 40 1 0 0 0 0 36 53 1 1 0 0 0 37 40 1 0 0 0 0 37 55 1 1 0 0 0 38 48 2 0 0 0 0 38 54 1 0 0 0 0 39 49 2 0 0 0 0 39 55 1 0 0 0 0 41 56 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11479787
ChEMBL	CHEMBL506248
ZINC

Physicochemical Properties

Molecular Weight:	777.30
ALogP:	0.048
MLogP:	4.32
XLogP:	5.423
# Rotatable Bonds:	22
Polar Surface Area:	200.29
# H-Bond Aceptor:	15
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	56

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs