NPASS Natural Product

Natural Product: NPC36831

Natural Product ID:	NPC36831
Common Name:	Latifoloside G
IUPAC Name:	[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Synonyms:	Latifoloside G
Molecular Formula:	C59H96O26
Standard InCHIKey:	XOBMETAHXPDITA-SAAJXQLZSA-N
Standard InCHI:	InChI=1S/C59H96O26/c1-23-12-17-59(53(74)85-52-45(40(70)36(66)29(21-61)80-52)83-48-41(71)37(67)33(63)24(2)77-48)19-18-56(7)26(47(59)58(23,9)75)10-11-31-55(6)15-14-32(54(4,5)30(55)13-16-57(31,56)8)81-51-46(84-49-42(72)38(68)34(64)25(3)78-49)44(27(62)22-76-51)82-50-43(73)39(69)35(65)28(20-60)79-50/h10,23-25,27-52,60-73,75H,11-22H2,1-9H3/t23-,24+,25+,27+,28-,29-,30+,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51+,52+,55+,56-,57-,58-,59+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)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
NPO33035	ilex kudincha	Species	Aquifoliaceae	Eukaryota				PMID[10479318]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1214	Individual Protein	Acyl coenzyme A:cholesterol acyltransferase 1	Homo sapiens	Inhibition	=	10.6	%	15646539

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 NPC36831 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	187
0.1-0.2	1006
0.2-0.3	3076
0.3-0.4	6019
0.4-0.5	9128
0.5-0.6	5276
0.6-0.7	3776
0.7-0.8	1634
0.8-0.85	360
0.85-0.9	158
0.9-0.95	160
0.95-1	109

Similarity Score	Similarity Level	Natural Product ID
0.9907	High Similarity	NPC148417
0.9907	High Similarity	NPC68175
0.9907	High Similarity	NPC136768
0.9907	High Similarity	NPC110633
0.9818	High Similarity	NPC268184
0.9815	High Similarity	NPC161674
0.9815	High Similarity	NPC160415
0.9815	High Similarity	NPC58448
0.9815	High Similarity	NPC471384
0.9722	High Similarity	NPC293330
0.9722	High Similarity	NPC473714
0.9722	High Similarity	NPC471550
0.9722	High Similarity	NPC475160
0.9722	High Similarity	NPC54636
0.9722	High Similarity	NPC202828
0.9722	High Similarity	NPC224381
0.9722	High Similarity	NPC79643
0.9722	High Similarity	NPC227551
0.9722	High Similarity	NPC475140
0.9722	High Similarity	NPC43550
0.9722	High Similarity	NPC41061
0.9722	High Similarity	NPC309907
0.9722	High Similarity	NPC469782
0.9722	High Similarity	NPC250247
0.9722	High Similarity	NPC261506
0.9722	High Similarity	NPC236638
0.9722	High Similarity	NPC65105
0.9722	High Similarity	NPC294453
0.9722	High Similarity	NPC298034
0.9722	High Similarity	NPC100639
0.9722	High Similarity	NPC67857
0.9722	High Similarity	NPC476068
0.9722	High Similarity	NPC60557
0.9722	High Similarity	NPC76972
0.9722	High Similarity	NPC123199
0.9722	High Similarity	NPC119592
0.9722	High Similarity	NPC4328
0.9722	High Similarity	NPC305981
0.9722	High Similarity	NPC57484
0.9722	High Similarity	NPC161717
0.9722	High Similarity	NPC71065
0.9722	High Similarity	NPC70809
0.9722	High Similarity	NPC204414
0.9722	High Similarity	NPC471385
0.963	High Similarity	NPC473826
0.963	High Similarity	NPC204458
0.963	High Similarity	NPC47063
0.963	High Similarity	NPC155410
0.963	High Similarity	NPC114304
0.963	High Similarity	NPC258885
0.963	High Similarity	NPC114287
0.963	High Similarity	NPC192600
0.963	High Similarity	NPC251263
0.963	High Similarity	NPC219180
0.963	High Similarity	NPC138334
0.963	High Similarity	NPC295823
0.963	High Similarity	NPC151543
0.963	High Similarity	NPC124296
0.963	High Similarity	NPC46665
0.963	High Similarity	NPC241909
0.963	High Similarity	NPC475287
0.963	High Similarity	NPC189884
0.963	High Similarity	NPC174720
0.963	High Similarity	NPC323341
0.963	High Similarity	NPC475467
0.963	High Similarity	NPC133818
0.963	High Similarity	NPC309714
0.963	High Similarity	NPC166422
0.955	High Similarity	NPC471577
0.955	High Similarity	NPC477464
0.9545	High Similarity	NPC220160
0.9545	High Similarity	NPC102505
0.9545	High Similarity	NPC475514
0.9545	High Similarity	NPC473824
0.9545	High Similarity	NPC69811
0.9545	High Similarity	NPC33012
0.9545	High Similarity	NPC185466
0.9545	High Similarity	NPC104137
0.9545	High Similarity	NPC470876
0.9545	High Similarity	NPC123522
0.9545	High Similarity	NPC85154
0.9545	High Similarity	NPC475119
0.9545	High Similarity	NPC286457
0.9545	High Similarity	NPC473452
0.9545	High Similarity	NPC8524
0.9545	High Similarity	NPC309223
0.9545	High Similarity	NPC475209
0.9545	High Similarity	NPC191827
0.9537	High Similarity	NPC292677
0.9537	High Similarity	NPC104071
0.9537	High Similarity	NPC257468
0.9537	High Similarity	NPC37739
0.9537	High Similarity	NPC475504
0.9537	High Similarity	NPC101744
0.9537	High Similarity	NPC473373
0.9537	High Similarity	NPC471383
0.9537	High Similarity	NPC128925
0.9537	High Similarity	NPC109079
0.9537	High Similarity	NPC10320
0.9537	High Similarity	NPC79718
0.9537	High Similarity	NPC256798
0.9537	High Similarity	NPC139044
0.9537	High Similarity	NPC475516
0.9537	High Similarity	NPC324875
0.9537	High Similarity	NPC102439
0.9537	High Similarity	NPC469946
0.9537	High Similarity	NPC46388
0.9537	High Similarity	NPC104400
0.9537	High Similarity	NPC276093
0.9464	High Similarity	NPC476991
0.9459	High Similarity	NPC475899
0.9459	High Similarity	NPC237191
0.9455	High Similarity	NPC305267
0.9455	High Similarity	NPC26626
0.9455	High Similarity	NPC291903
0.9455	High Similarity	NPC288205
0.9455	High Similarity	NPC75287
0.9455	High Similarity	NPC37134
0.9455	High Similarity	NPC476992
0.9455	High Similarity	NPC51465
0.945	High Similarity	NPC73318
0.945	High Similarity	NPC96641
0.945	High Similarity	NPC473343
0.945	High Similarity	NPC269315
0.945	High Similarity	NPC163183
0.945	High Similarity	NPC271138
0.945	High Similarity	NPC150400
0.945	High Similarity	NPC134835
0.9444	High Similarity	NPC297208
0.9444	High Similarity	NPC30397
0.9444	High Similarity	NPC211798
0.9444	High Similarity	NPC235841
0.9444	High Similarity	NPC191763
0.9444	High Similarity	NPC164419
0.9444	High Similarity	NPC473481
0.9444	High Similarity	NPC108748
0.9381	High Similarity	NPC477463
0.9381	High Similarity	NPC51099
0.9381	High Similarity	NPC275225
0.9381	High Similarity	NPC293031
0.9381	High Similarity	NPC68767
0.9375	High Similarity	NPC207738
0.9375	High Similarity	NPC135849
0.9375	High Similarity	NPC473386
0.9375	High Similarity	NPC51564
0.9375	High Similarity	NPC25663
0.9369	High Similarity	NPC300419
0.9369	High Similarity	NPC471580
0.9364	High Similarity	NPC164389
0.9364	High Similarity	NPC475486
0.9358	High Similarity	NPC473383
0.9358	High Similarity	NPC116794
0.9358	High Similarity	NPC139894
0.9352	High Similarity	NPC164194
0.9352	High Similarity	NPC59804
0.9352	High Similarity	NPC274507
0.9352	High Similarity	NPC174679
0.9352	High Similarity	NPC475296
0.9352	High Similarity	NPC270667
0.9352	High Similarity	NPC474589
0.9352	High Similarity	NPC136877
0.9352	High Similarity	NPC56713
0.9352	High Similarity	NPC127056
0.9352	High Similarity	NPC475501
0.9352	High Similarity	NPC29069
0.9352	High Similarity	NPC279554
0.9352	High Similarity	NPC90856
0.9292	High Similarity	NPC153673
0.9292	High Similarity	NPC142151
0.9292	High Similarity	NPC37860
0.9292	High Similarity	NPC144644
0.9292	High Similarity	NPC473645
0.9292	High Similarity	NPC110385
0.9292	High Similarity	NPC267694
0.9286	High Similarity	NPC470513
0.9286	High Similarity	NPC473459
0.9286	High Similarity	NPC105800
0.9286	High Similarity	NPC232237
0.9286	High Similarity	NPC470514
0.9286	High Similarity	NPC109588
0.9266	High Similarity	NPC179434
0.9259	High Similarity	NPC167383
0.9259	High Similarity	NPC204407
0.9259	High Similarity	NPC237503
0.9259	High Similarity	NPC306746
0.9259	High Similarity	NPC57362
0.9224	High Similarity	NPC181066
0.9224	High Similarity	NPC469947
0.9217	High Similarity	NPC283417
0.9217	High Similarity	NPC302543
0.9217	High Similarity	NPC200049
0.9217	High Similarity	NPC258617
0.9204	High Similarity	NPC192791
0.9196	High Similarity	NPC323359
0.9196	High Similarity	NPC471547
0.9189	High Similarity	NPC475633
0.9182	High Similarity	NPC1046
0.9182	High Similarity	NPC80843
0.9174	High Similarity	NPC68419
0.9174	High Similarity	NPC476883

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC36831 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	194
0.1-0.2	1542
0.2-0.3	3772
0.3-0.4	2383
0.4-0.5	722
0.5-0.6	346
0.6-0.7	163
0.7-0.8	35
0.8-0.85	1
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8729	High Similarity	NPD8328	Phase 3
0.8696	High Similarity	NPD8295	Clinical (unspecified phase)
0.8571	High Similarity	NPD8132	Clinical (unspecified phase)
0.8435	Intermediate Similarity	NPD8133	Approved
0.7951	Intermediate Similarity	NPD8517	Approved
0.7951	Intermediate Similarity	NPD8515	Approved
0.7951	Intermediate Similarity	NPD8516	Approved
0.7869	Intermediate Similarity	NPD8377	Approved
0.7869	Intermediate Similarity	NPD8294	Approved
0.7805	Intermediate Similarity	NPD8380	Approved
0.7805	Intermediate Similarity	NPD8513	Phase 3
0.7805	Intermediate Similarity	NPD8378	Approved
0.7805	Intermediate Similarity	NPD8379	Approved
0.7805	Intermediate Similarity	NPD8033	Approved
0.7805	Intermediate Similarity	NPD8296	Approved
0.7805	Intermediate Similarity	NPD8335	Approved
0.7759	Intermediate Similarity	NPD6412	Phase 2
0.7698	Intermediate Similarity	NPD7507	Approved
0.7692	Intermediate Similarity	NPD6686	Approved
0.7679	Intermediate Similarity	NPD7902	Approved
0.7647	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD7748	Approved
0.7519	Intermediate Similarity	NPD7319	Approved
0.7442	Intermediate Similarity	NPD7736	Approved
0.7419	Intermediate Similarity	NPD7327	Approved
0.7419	Intermediate Similarity	NPD7328	Approved
0.7411	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7411	Intermediate Similarity	NPD7900	Approved
0.7387	Intermediate Similarity	NPD7515	Phase 2
0.736	Intermediate Similarity	NPD7516	Approved
0.7244	Intermediate Similarity	NPD7503	Approved
0.7231	Intermediate Similarity	NPD8293	Discontinued
0.7143	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD8034	Phase 2
0.708	Intermediate Similarity	NPD8035	Phase 2
0.7054	Intermediate Similarity	NPD6370	Approved
0.7018	Intermediate Similarity	NPD6399	Phase 3
0.7016	Intermediate Similarity	NPD8297	Approved
0.7016	Intermediate Similarity	NPD6882	Approved
0.6967	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD7492	Approved
0.6929	Remote Similarity	NPD6009	Approved
0.6929	Remote Similarity	NPD7115	Discovery
0.6911	Remote Similarity	NPD6373	Approved
0.6911	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD6372	Approved
0.6899	Remote Similarity	NPD6319	Approved
0.6899	Remote Similarity	NPD6054	Approved
0.6899	Remote Similarity	NPD6059	Approved
0.6894	Remote Similarity	NPD6616	Approved
0.6864	Remote Similarity	NPD7638	Approved
0.6855	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD7078	Approved
0.6842	Remote Similarity	NPD8074	Phase 3
0.6825	Remote Similarity	NPD4632	Approved
0.6807	Remote Similarity	NPD7640	Approved
0.6807	Remote Similarity	NPD7639	Approved
0.6803	Remote Similarity	NPD5739	Approved
0.6803	Remote Similarity	NPD6402	Approved
0.6803	Remote Similarity	NPD6675	Approved
0.6803	Remote Similarity	NPD7128	Approved
0.68	Remote Similarity	NPD6649	Approved
0.68	Remote Similarity	NPD6650	Approved
0.6759	Remote Similarity	NPD7645	Phase 2
0.6742	Remote Similarity	NPD6067	Discontinued
0.6724	Remote Similarity	NPD8171	Discontinued
0.6718	Remote Similarity	NPD6016	Approved
0.6718	Remote Similarity	NPD6015	Approved
0.6696	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD7320	Approved
0.6694	Remote Similarity	NPD6881	Approved
0.6694	Remote Similarity	NPD6899	Approved
0.6667	Remote Similarity	NPD8130	Phase 1
0.6667	Remote Similarity	NPD6008	Approved
0.6667	Remote Similarity	NPD5988	Approved
0.6667	Remote Similarity	NPD8450	Suspended
0.6638	Remote Similarity	NPD6411	Approved
0.6613	Remote Similarity	NPD5697	Approved
0.6613	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD5701	Approved
0.6594	Remote Similarity	NPD8449	Approved
0.6587	Remote Similarity	NPD6883	Approved
0.6587	Remote Similarity	NPD7102	Approved
0.6587	Remote Similarity	NPD7290	Approved
0.6583	Remote Similarity	NPD4225	Approved
0.6583	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD6698	Approved
0.6552	Remote Similarity	NPD46	Approved
0.6535	Remote Similarity	NPD6617	Approved
0.6535	Remote Similarity	NPD6869	Approved
0.6535	Remote Similarity	NPD6847	Approved
0.6518	Remote Similarity	NPD3669	Approved
0.6518	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD6013	Approved
0.6508	Remote Similarity	NPD6014	Approved
0.6508	Remote Similarity	NPD6012	Approved
0.65	Remote Similarity	NPD6083	Phase 2
0.65	Remote Similarity	NPD6084	Phase 2
0.6493	Remote Similarity	NPD7604	Phase 2
0.6491	Remote Similarity	NPD3618	Phase 1
0.6466	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD6101	Approved
0.6466	Remote Similarity	NPD6921	Approved
0.6466	Remote Similarity	NPD5983	Phase 2
0.646	Remote Similarity	NPD4786	Approved
0.6435	Remote Similarity	NPD3573	Approved
0.6429	Remote Similarity	NPD3667	Approved
0.6429	Remote Similarity	NPD6011	Approved
0.6423	Remote Similarity	NPD6033	Approved
0.6406	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6397	Remote Similarity	NPD6336	Discontinued
0.6379	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD4755	Approved
0.6356	Remote Similarity	NPD7983	Approved
0.635	Remote Similarity	NPD8448	Approved
0.6339	Remote Similarity	NPD1780	Approved
0.6339	Remote Similarity	NPD1779	Approved
0.6331	Remote Similarity	NPD8392	Approved
0.6331	Remote Similarity	NPD8391	Approved
0.6331	Remote Similarity	NPD8390	Approved
0.6328	Remote Similarity	NPD4634	Approved
0.6325	Remote Similarity	NPD5328	Approved
0.6325	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD8299	Approved
0.6324	Remote Similarity	NPD8342	Approved
0.6324	Remote Similarity	NPD8341	Approved
0.6324	Remote Similarity	NPD8340	Approved
0.6311	Remote Similarity	NPD5696	Approved
0.6303	Remote Similarity	NPD4202	Approved
0.6303	Remote Similarity	NPD5778	Approved
0.6303	Remote Similarity	NPD5779	Approved
0.629	Remote Similarity	NPD7632	Discontinued
0.6288	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD8451	Approved
0.626	Remote Similarity	NPD5286	Approved
0.626	Remote Similarity	NPD5285	Approved
0.626	Remote Similarity	NPD4696	Approved
0.626	Remote Similarity	NPD4700	Approved
0.625	Remote Similarity	NPD7525	Registered
0.6242	Remote Similarity	NPD7625	Phase 1
0.6218	Remote Similarity	NPD6079	Approved
0.6212	Remote Similarity	NPD6274	Approved
0.6212	Remote Similarity	NPD6940	Discontinued
0.621	Remote Similarity	NPD5344	Discontinued
0.6207	Remote Similarity	NPD5330	Approved
0.6207	Remote Similarity	NPD6409	Approved
0.6207	Remote Similarity	NPD6684	Approved
0.6207	Remote Similarity	NPD7521	Approved
0.6207	Remote Similarity	NPD7146	Approved
0.6207	Remote Similarity	NPD7334	Approved
0.6198	Remote Similarity	NPD5695	Phase 3
0.6198	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6194	Remote Similarity	NPD7101	Approved
0.6194	Remote Similarity	NPD7100	Approved
0.616	Remote Similarity	NPD5211	Phase 2
0.616	Remote Similarity	NPD5225	Approved
0.616	Remote Similarity	NPD4633	Approved
0.616	Remote Similarity	NPD5224	Approved
0.616	Remote Similarity	NPD5226	Approved
0.6148	Remote Similarity	NPD4697	Phase 3
0.6142	Remote Similarity	NPD4768	Approved
0.6142	Remote Similarity	NPD4767	Approved
0.6119	Remote Similarity	NPD7641	Discontinued
0.6119	Remote Similarity	NPD6335	Approved
0.6111	Remote Similarity	NPD5174	Approved
0.6111	Remote Similarity	NPD5175	Approved
0.6107	Remote Similarity	NPD6053	Discontinued
0.6103	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.6103	Remote Similarity	NPD6909	Approved
0.6103	Remote Similarity	NPD6908	Approved
0.6102	Remote Similarity	NPD6672	Approved
0.6102	Remote Similarity	NPD6903	Approved
0.6102	Remote Similarity	NPD5737	Approved
0.6094	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.608	Remote Similarity	NPD5223	Approved
0.6077	Remote Similarity	NPD6371	Approved
0.6071	Remote Similarity	NPD6118	Approved
0.6071	Remote Similarity	NPD8336	Approved
0.6071	Remote Similarity	NPD8337	Approved
0.6071	Remote Similarity	NPD6697	Approved
0.6071	Remote Similarity	NPD6114	Approved
0.6071	Remote Similarity	NPD6115	Approved
0.6063	Remote Similarity	NPD5141	Approved
0.6058	Remote Similarity	NPD8080	Discontinued
0.605	Remote Similarity	NPD4753	Phase 2
0.6047	Remote Similarity	NPD4729	Approved
0.6047	Remote Similarity	NPD4730	Approved
0.6045	Remote Similarity	NPD6317	Approved
0.6034	Remote Similarity	NPD3665	Phase 1
0.6034	Remote Similarity	NPD3668	Phase 3
0.6034	Remote Similarity	NPD3133	Approved
0.6034	Remote Similarity	NPD3666	Approved
0.6017	Remote Similarity	NPD7524	Approved
0.6016	Remote Similarity	NPD5222	Approved
0.6016	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6016	Remote Similarity	NPD5221	Approved
0.6016	Remote Similarity	NPD7839	Suspended
0.6014	Remote Similarity	NPD7829	Approved
0.6014	Remote Similarity	NPD7830	Approved
0.6	Remote Similarity	NPD6314	Approved

Structure

NPC36831 OpenBabel07101718222D 85 94 0 0 1 0 0 0 0 0999 V2000 2.5707 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9984 3.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 2.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 2.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 2.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7138 -0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -3.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4260 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9984 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -3.4632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1415 2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4276 2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8569 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8553 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4260 -0.4947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8553 -0.9895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7138 0.9895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8569 -0.4947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4276 0.9895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2845 3.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4276 3.9579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2829 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8553 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4276 2.9684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2845 4.4526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2829 0.9895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9984 0.4947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4276 1.9789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1415 3.9579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4260 1.4842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8553 0.9895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1415 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9984 1.4842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7138 -1.9789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2845 1.4842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1415 2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5691 0.9895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1415 0.9895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1415 -0.9895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4276 -0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7138 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8569 -0.4947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7138 -2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5707 -1.4842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2829 -1.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5691 -0.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7122 -0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 4.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 4.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1398 -0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 3.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 5.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1398 1.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9984 1.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 1.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9984 4.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4260 2.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1415 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1415 1.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 2.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5691 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9984 -1.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 1.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7122 1.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9984 2.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 -1.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 4 54 1 0 0 0 0 5 54 1 0 0 0 0 7 56 1 0 0 0 0 10 11 1 0 0 0 0 10 26 2 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 55 1 0 0 0 0 16 57 1 0 0 0 0 17 59 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 22 27 1 0 0 0 0 22 76 1 0 0 0 0 23 58 1 1 0 0 0 24 2 1 6 0 0 0 24 33 1 0 0 0 0 24 77 1 0 0 0 0 25 3 1 6 0 0 0 25 34 1 0 0 0 0 25 78 1 0 0 0 0 26 47 1 0 0 0 0 26 56 1 0 0 0 0 27 44 1 0 0 0 0 27 62 1 6 0 0 0 28 20 1 6 0 0 0 28 35 1 0 0 0 0 28 79 1 0 0 0 0 29 21 1 1 0 0 0 29 36 1 0 0 0 0 29 80 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 6 0 0 0 31 55 1 6 0 0 0 31 57 1 0 0 0 0 32 54 1 0 0 0 0 32 81 1 6 0 0 0 33 37 1 0 0 0 0 33 63 1 1 0 0 0 34 38 1 0 0 0 0 34 64 1 1 0 0 0 35 39 1 0 0 0 0 35 65 1 1 0 0 0 36 40 1 0 0 0 0 36 66 1 6 0 0 0 37 41 1 0 0 0 0 37 67 1 6 0 0 0 38 42 1 0 0 0 0 38 68 1 6 0 0 0 39 43 1 0 0 0 0 39 69 1 6 0 0 0 40 45 1 0 0 0 0 40 70 1 1 0 0 0 41 48 1 0 0 0 0 41 71 1 6 0 0 0 42 49 1 0 0 0 0 42 72 1 6 0 0 0 43 50 1 0 0 0 0 43 73 1 1 0 0 0 44 46 1 0 0 0 0 44 82 1 6 0 0 0 45 52 1 0 0 0 0 45 83 1 6 0 0 0 46 51 1 0 0 0 0 46 84 1 1 0 0 0 47 58 1 1 0 0 0 47 59 1 0 0 0 0 48 77 1 0 0 0 0 48 83 1 1 0 0 0 49 78 1 0 0 0 0 49 84 1 1 0 0 0 50 79 1 0 0 0 0 50 82 1 6 0 0 0 51 76 1 0 0 0 0 51 81 1 6 0 0 0 52 80 1 0 0 0 0 52 85 1 1 0 0 0 53 74 2 0 0 0 0 53 85 1 0 0 0 0 55 6 1 6 0 0 0 56 57 1 6 0 0 0 57 8 1 6 0 0 0 58 9 1 6 0 0 0 58 75 1 0 0 0 0 59 53 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566333
ChEMBL	CHEMBL499381
ZINC

Physicochemical Properties

Molecular Weight:	1220.62
ALogP:	-6.3366
MLogP:	5.09
XLogP:	1.402
# Rotatable Bonds:	37
Polar Surface Area:	412.82
# H-Bond Aceptor:	26
# H-Bond Donor:	15
# Rings:	10
# Heavy Atoms:	85

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