NPASS Natural Product

Natural Product: NPC204392

Natural Product ID:	NPC204392
Common Name:	3Beta-[(O-Alpha-L-Rhamnopyranosyl-(1->2)-O-[O-Beta-D-Glucopyranosyl-(1->4)]-Alpha-L-Arabinopyranosyl)Oxy]Lup-20(29)-En-28-Oic Acid
IUPAC Name:	(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4-hydroxy-5-[(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-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Synonyms:
Molecular Formula:	C47H76O16
Standard InCHIKey:	WOOPUJXMROOOPP-KSYIBZFCSA-N
Standard InCHI:	InChI=1S/C47H76O16/c1-21(2)23-11-16-47(42(56)57)18-17-45(7)24(30(23)47)9-10-28-44(6)14-13-29(43(4,5)27(44)12-15-46(28,45)8)62-41-38(63-39-36(54)34(52)31(49)22(3)59-39)33(51)26(20-58-41)61-40-37(55)35(53)32(50)25(19-48)60-40/h22-41,48-55H,1,9-20H2,2-8H3,(H,56,57)/t22-,23-,24+,25+,26-,27-,28+,29-,30+,31-,32+,33-,34+,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47-/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)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
NPO31082	Pulsatilla koreana	Species	Ranunculaceae	Eukaryota	Roots			PMID[15730260]

Biological Activity

Activity Type	# Activity
ED50	1
IC50	4

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT579	Cell Line	DLD-1	Homo sapiens	IC50	>	50000	nM	22779787
NPT81	Cell Line	A549	Homo sapiens	IC50	>	50000	nM	20022253
NPT81	Cell Line	A549	Homo sapiens	IC50	>	200000	nM	12161151
NPT81	Cell Line	A549	Homo sapiens	ED50	>	10	ug/ml	20056545
NPT579	Cell Line	DLD-1	Homo sapiens	IC50	>	200000	nM	PubChem BioAssay data set

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 NPC204392 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	182
0.1-0.2	1201
0.2-0.3	3682
0.3-0.4	8012
0.4-0.5	7758
0.5-0.6	4121
0.6-0.7	3371
0.7-0.8	1786
0.8-0.85	437
0.85-0.9	269
0.9-0.95	53
0.95-1	17

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC91838
1.0	High Similarity	NPC275668
1.0	High Similarity	NPC1876
1.0	High Similarity	NPC240734
0.9808	High Similarity	NPC146563
0.9804	High Similarity	NPC51947
0.9804	High Similarity	NPC473844
0.9714	High Similarity	NPC469821
0.9706	High Similarity	NPC88744
0.9623	High Similarity	NPC469820
0.9623	High Similarity	NPC469823
0.9623	High Similarity	NPC137414
0.9615	High Similarity	NPC11035
0.9612	High Similarity	NPC240125
0.9612	High Similarity	NPC91583
0.9608	High Similarity	NPC287269
0.9528	High Similarity	NPC54395
0.9444	High Similarity	NPC469822
0.9352	High Similarity	NPC156651
0.934	High Similarity	NPC470543
0.9216	High Similarity	NPC94919
0.9189	High Similarity	NPC470478
0.9159	High Similarity	NPC10320
0.9159	High Similarity	NPC139044
0.9159	High Similarity	NPC257468
0.9159	High Similarity	NPC104071
0.9159	High Similarity	NPC276093
0.9159	High Similarity	NPC104400
0.9159	High Similarity	NPC102439
0.9159	High Similarity	NPC475516
0.9159	High Similarity	NPC109079
0.9159	High Similarity	NPC471383
0.9159	High Similarity	NPC79718
0.9159	High Similarity	NPC292677
0.9159	High Similarity	NPC473373
0.9159	High Similarity	NPC475504
0.9159	High Similarity	NPC469946
0.9159	High Similarity	NPC101744
0.9159	High Similarity	NPC324875
0.9083	High Similarity	NPC472718
0.9074	High Similarity	NPC73318
0.9074	High Similarity	NPC163183
0.9074	High Similarity	NPC151543
0.9074	High Similarity	NPC309714
0.9074	High Similarity	NPC114304
0.9074	High Similarity	NPC155410
0.9074	High Similarity	NPC166422
0.9074	High Similarity	NPC219180
0.9074	High Similarity	NPC251263
0.9074	High Similarity	NPC473343
0.9074	High Similarity	NPC133818
0.9074	High Similarity	NPC96641
0.9074	High Similarity	NPC258885
0.9074	High Similarity	NPC241909
0.9074	High Similarity	NPC295823
0.9074	High Similarity	NPC192600
0.9074	High Similarity	NPC475467
0.9074	High Similarity	NPC46665
0.9074	High Similarity	NPC150400
0.9074	High Similarity	NPC114287
0.9074	High Similarity	NPC124296
0.9074	High Similarity	NPC134835
0.9074	High Similarity	NPC475287
0.9074	High Similarity	NPC473826
0.9074	High Similarity	NPC174720
0.9074	High Similarity	NPC323341
0.9065	High Similarity	NPC274833
0.9065	High Similarity	NPC164419
0.9065	High Similarity	NPC272242
0.9038	High Similarity	NPC469827
0.8991	High Similarity	NPC4328
0.8991	High Similarity	NPC475486
0.8991	High Similarity	NPC305981
0.8991	High Similarity	NPC202828
0.8991	High Similarity	NPC123199
0.8991	High Similarity	NPC43550
0.8991	High Similarity	NPC161717
0.8991	High Similarity	NPC471550
0.8991	High Similarity	NPC65105
0.8991	High Similarity	NPC476068
0.8991	High Similarity	NPC309907
0.8991	High Similarity	NPC60557
0.8991	High Similarity	NPC224381
0.8991	High Similarity	NPC294453
0.8991	High Similarity	NPC204414
0.8991	High Similarity	NPC76972
0.8991	High Similarity	NPC236638
0.8991	High Similarity	NPC227551
0.8991	High Similarity	NPC293330
0.8991	High Similarity	NPC79643
0.8991	High Similarity	NPC71065
0.8991	High Similarity	NPC67857
0.8991	High Similarity	NPC119592
0.8991	High Similarity	NPC473714
0.8991	High Similarity	NPC250247
0.8991	High Similarity	NPC475160
0.8991	High Similarity	NPC475140
0.8991	High Similarity	NPC41061
0.8991	High Similarity	NPC469782
0.8991	High Similarity	NPC54636
0.8991	High Similarity	NPC70809
0.8991	High Similarity	NPC57484
0.8991	High Similarity	NPC100639
0.8991	High Similarity	NPC471385
0.8991	High Similarity	NPC164389
0.8991	High Similarity	NPC261506
0.8991	High Similarity	NPC298034
0.8981	High Similarity	NPC139894
0.8981	High Similarity	NPC233003
0.8981	High Similarity	NPC243572
0.8981	High Similarity	NPC207845
0.8981	High Similarity	NPC473383
0.8981	High Similarity	NPC472719
0.8972	High Similarity	NPC475296
0.8972	High Similarity	NPC56713
0.8972	High Similarity	NPC29069
0.8972	High Similarity	NPC164194
0.8972	High Similarity	NPC174679
0.8972	High Similarity	NPC279554
0.8972	High Similarity	NPC90856
0.8972	High Similarity	NPC59804
0.8972	High Similarity	NPC270667
0.8972	High Similarity	NPC474589
0.8972	High Similarity	NPC136877
0.8972	High Similarity	NPC127056
0.8919	High Similarity	NPC232237
0.8919	High Similarity	NPC105800
0.8919	High Similarity	NPC475899
0.8909	High Similarity	NPC305267
0.8909	High Similarity	NPC51465
0.8909	High Similarity	NPC288205
0.8909	High Similarity	NPC161674
0.8909	High Similarity	NPC58448
0.8909	High Similarity	NPC476992
0.8909	High Similarity	NPC291903
0.8909	High Similarity	NPC160415
0.8909	High Similarity	NPC75287
0.8909	High Similarity	NPC37134
0.8909	High Similarity	NPC471384
0.8909	High Similarity	NPC26626
0.8899	High Similarity	NPC102619
0.8899	High Similarity	NPC477074
0.8899	High Similarity	NPC73986
0.8899	High Similarity	NPC251309
0.8889	High Similarity	NPC263827
0.8889	High Similarity	NPC179434
0.8889	High Similarity	NPC108748
0.8889	High Similarity	NPC297208
0.8889	High Similarity	NPC211798
0.8889	High Similarity	NPC285410
0.8889	High Similarity	NPC250481
0.8889	High Similarity	NPC30397
0.8889	High Similarity	NPC65167
0.8889	High Similarity	NPC473481
0.8889	High Similarity	NPC235841
0.8879	High Similarity	NPC204407
0.8879	High Similarity	NPC237503
0.8879	High Similarity	NPC57362
0.8879	High Similarity	NPC167383
0.8879	High Similarity	NPC306746
0.8879	High Similarity	NPC8431
0.887	High Similarity	NPC273962
0.8868	High Similarity	NPC234160
0.8839	High Similarity	NPC477464
0.8839	High Similarity	NPC207738
0.8829	High Similarity	NPC148417
0.8829	High Similarity	NPC309223
0.8829	High Similarity	NPC323359
0.8829	High Similarity	NPC475119
0.8829	High Similarity	NPC473452
0.8829	High Similarity	NPC8524
0.8829	High Similarity	NPC110633
0.8829	High Similarity	NPC85154
0.8829	High Similarity	NPC473824
0.8829	High Similarity	NPC220160
0.8829	High Similarity	NPC33012
0.8829	High Similarity	NPC69811
0.8829	High Similarity	NPC123522
0.8829	High Similarity	NPC185466
0.8829	High Similarity	NPC104137
0.8829	High Similarity	NPC475514
0.8829	High Similarity	NPC191827
0.8829	High Similarity	NPC286457
0.8829	High Similarity	NPC475209
0.8829	High Similarity	NPC470876
0.8829	High Similarity	NPC102505
0.8829	High Similarity	NPC300419
0.8829	High Similarity	NPC471547
0.8829	High Similarity	NPC68175
0.8829	High Similarity	NPC136768
0.8818	High Similarity	NPC473882
0.8807	High Similarity	NPC1046
0.8807	High Similarity	NPC128925
0.8807	High Similarity	NPC256798
0.8807	High Similarity	NPC80843
0.8796	High Similarity	NPC75747
0.8796	High Similarity	NPC476882
0.8796	High Similarity	NPC476883
0.8796	High Similarity	NPC102914
0.8796	High Similarity	NPC476881

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC204392 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	180
0.1-0.2	2011
0.2-0.3	3931
0.3-0.4	1956
0.4-0.5	566
0.5-0.6	320
0.6-0.7	151
0.7-0.8	34
0.8-0.85	11
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9252	High Similarity	NPD8133	Approved
0.822	Intermediate Similarity	NPD8328	Phase 3
0.8198	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.8174	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.8165	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.812	Intermediate Similarity	NPD8377	Approved
0.812	Intermediate Similarity	NPD8294	Approved
0.8051	Intermediate Similarity	NPD8378	Approved
0.8051	Intermediate Similarity	NPD8380	Approved
0.8051	Intermediate Similarity	NPD8379	Approved
0.8051	Intermediate Similarity	NPD8296	Approved
0.8051	Intermediate Similarity	NPD8335	Approved
0.7981	Intermediate Similarity	NPD8035	Phase 2
0.7981	Intermediate Similarity	NPD8034	Phase 2
0.7934	Intermediate Similarity	NPD7507	Approved
0.7899	Intermediate Similarity	NPD8033	Approved
0.7857	Intermediate Similarity	NPD6412	Phase 2
0.7745	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD7319	Approved
0.7736	Intermediate Similarity	NPD8171	Discontinued
0.7647	Intermediate Similarity	NPD7328	Approved
0.7647	Intermediate Similarity	NPD7327	Approved
0.7632	Intermediate Similarity	NPD6686	Approved
0.7583	Intermediate Similarity	NPD7516	Approved
0.752	Intermediate Similarity	NPD7736	Approved
0.7317	Intermediate Similarity	NPD7503	Approved
0.7302	Intermediate Similarity	NPD8293	Discontinued
0.7182	Intermediate Similarity	NPD7748	Approved
0.7177	Intermediate Similarity	NPD8515	Approved
0.7177	Intermediate Similarity	NPD8513	Phase 3
0.7177	Intermediate Similarity	NPD8516	Approved
0.7177	Intermediate Similarity	NPD8517	Approved
0.7143	Intermediate Similarity	NPD7902	Approved
0.712	Intermediate Similarity	NPD6370	Approved
0.7083	Intermediate Similarity	NPD8297	Approved
0.7083	Intermediate Similarity	NPD6882	Approved
0.708	Intermediate Similarity	NPD7638	Approved
0.7059	Intermediate Similarity	NPD6114	Approved
0.7059	Intermediate Similarity	NPD6115	Approved
0.7059	Intermediate Similarity	NPD6118	Approved
0.7059	Intermediate Similarity	NPD6697	Approved
0.7049	Intermediate Similarity	NPD6940	Discontinued
0.7018	Intermediate Similarity	NPD7640	Approved
0.7018	Intermediate Similarity	NPD7639	Approved
0.7008	Intermediate Similarity	NPD7492	Approved
0.7	Intermediate Similarity	NPD7515	Phase 2
0.6992	Remote Similarity	NPD6009	Approved
0.6961	Remote Similarity	NPD6116	Phase 1
0.696	Remote Similarity	NPD6319	Approved
0.696	Remote Similarity	NPD6059	Approved
0.696	Remote Similarity	NPD6054	Approved
0.6953	Remote Similarity	NPD6616	Approved
0.6937	Remote Similarity	NPD6399	Phase 3
0.6899	Remote Similarity	NPD7078	Approved
0.6891	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD4632	Approved
0.6875	Remote Similarity	NPD7900	Approved
0.6875	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD7128	Approved
0.6864	Remote Similarity	NPD5739	Approved
0.6864	Remote Similarity	NPD6675	Approved
0.6864	Remote Similarity	NPD6402	Approved
0.6863	Remote Similarity	NPD6117	Approved
0.686	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD6373	Approved
0.6833	Remote Similarity	NPD6372	Approved
0.6797	Remote Similarity	NPD6067	Discontinued
0.6772	Remote Similarity	NPD6016	Approved
0.6772	Remote Similarity	NPD6015	Approved
0.675	Remote Similarity	NPD6899	Approved
0.675	Remote Similarity	NPD7320	Approved
0.675	Remote Similarity	NPD6881	Approved
0.6721	Remote Similarity	NPD8130	Phase 1
0.6721	Remote Similarity	NPD6649	Approved
0.6721	Remote Similarity	NPD6650	Approved
0.672	Remote Similarity	NPD7115	Discovery
0.6719	Remote Similarity	NPD5988	Approved
0.6694	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5697	Approved
0.6667	Remote Similarity	NPD5701	Approved
0.6667	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6639	Remote Similarity	NPD7102	Approved
0.6639	Remote Similarity	NPD7290	Approved
0.6639	Remote Similarity	NPD6883	Approved
0.661	Remote Similarity	NPD7632	Discontinued
0.6604	Remote Similarity	NPD6928	Phase 2
0.6593	Remote Similarity	NPD8450	Suspended
0.6585	Remote Similarity	NPD6869	Approved
0.6585	Remote Similarity	NPD6847	Approved
0.6585	Remote Similarity	NPD6617	Approved
0.6574	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6574	Remote Similarity	NPD3669	Approved
0.6557	Remote Similarity	NPD6012	Approved
0.6557	Remote Similarity	NPD6013	Approved
0.6557	Remote Similarity	NPD6014	Approved
0.6552	Remote Similarity	NPD6084	Phase 2
0.6552	Remote Similarity	NPD6083	Phase 2
0.6538	Remote Similarity	NPD7604	Phase 2
0.6519	Remote Similarity	NPD8449	Approved
0.6518	Remote Similarity	NPD5328	Approved
0.6514	Remote Similarity	NPD4786	Approved
0.6512	Remote Similarity	NPD5983	Phase 2
0.6504	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6475	Remote Similarity	NPD6011	Approved
0.6466	Remote Similarity	NPD6033	Approved
0.6452	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD7525	Registered
0.6446	Remote Similarity	NPD6008	Approved
0.6439	Remote Similarity	NPD6336	Discontinued
0.6429	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD4788	Approved
0.641	Remote Similarity	NPD4755	Approved
0.6404	Remote Similarity	NPD6079	Approved
0.6396	Remote Similarity	NPD3618	Phase 1
0.6389	Remote Similarity	NPD7625	Phase 1
0.6389	Remote Similarity	NPD1780	Approved
0.6389	Remote Similarity	NPD1779	Approved
0.6385	Remote Similarity	NPD6921	Approved
0.6371	Remote Similarity	NPD4634	Approved
0.6355	Remote Similarity	NPD7645	Phase 2
0.6348	Remote Similarity	NPD4202	Approved
0.633	Remote Similarity	NPD3667	Approved
0.6311	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6303	Remote Similarity	NPD5285	Approved
0.6303	Remote Similarity	NPD5286	Approved
0.6303	Remote Similarity	NPD4700	Approved
0.6303	Remote Similarity	NPD4696	Approved
0.6286	Remote Similarity	NPD3703	Phase 2
0.6283	Remote Similarity	NPD6672	Approved
0.6283	Remote Similarity	NPD5737	Approved
0.6269	Remote Similarity	NPD8074	Phase 3
0.626	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6684	Approved
0.625	Remote Similarity	NPD6409	Approved
0.625	Remote Similarity	NPD5330	Approved
0.625	Remote Similarity	NPD7521	Approved
0.625	Remote Similarity	NPD6274	Approved
0.625	Remote Similarity	NPD7334	Approved
0.625	Remote Similarity	NPD7146	Approved
0.6239	Remote Similarity	NPD5695	Phase 3
0.6231	Remote Similarity	NPD7100	Approved
0.6231	Remote Similarity	NPD7101	Approved
0.6222	Remote Similarity	NPD8336	Approved
0.6222	Remote Similarity	NPD8337	Approved
0.6218	Remote Similarity	NPD5696	Approved
0.6218	Remote Similarity	NPD4225	Approved
0.6198	Remote Similarity	NPD5211	Phase 2
0.6198	Remote Similarity	NPD5226	Approved
0.6198	Remote Similarity	NPD5225	Approved
0.6198	Remote Similarity	NPD5224	Approved
0.6198	Remote Similarity	NPD4633	Approved
0.6186	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD5222	Approved
0.6186	Remote Similarity	NPD4697	Phase 3
0.6186	Remote Similarity	NPD5221	Approved
0.6179	Remote Similarity	NPD4768	Approved
0.6179	Remote Similarity	NPD4767	Approved
0.6174	Remote Similarity	NPD6698	Approved
0.6174	Remote Similarity	NPD46	Approved
0.6154	Remote Similarity	NPD6335	Approved
0.6148	Remote Similarity	NPD5175	Approved
0.6148	Remote Similarity	NPD5174	Approved
0.614	Remote Similarity	NPD6903	Approved
0.6136	Remote Similarity	NPD6909	Approved
0.6136	Remote Similarity	NPD6908	Approved
0.6134	Remote Similarity	NPD5173	Approved
0.6132	Remote Similarity	NPD3702	Approved
0.6124	Remote Similarity	NPD6868	Approved
0.6121	Remote Similarity	NPD7637	Suspended
0.6121	Remote Similarity	NPD6411	Approved
0.6117	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6117	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.6117	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6116	Remote Similarity	NPD5223	Approved
0.6102	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6098	Remote Similarity	NPD5141	Approved
0.6087	Remote Similarity	NPD4753	Phase 2
0.608	Remote Similarity	NPD4729	Approved
0.608	Remote Similarity	NPD4730	Approved
0.6077	Remote Similarity	NPD6317	Approved
0.6077	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD3133	Approved
0.6071	Remote Similarity	NPD3666	Approved
0.6071	Remote Similarity	NPD3665	Phase 1
0.6053	Remote Similarity	NPD7524	Approved
0.6043	Remote Similarity	NPD8338	Approved
0.6038	Remote Similarity	NPD1811	Approved
0.6038	Remote Similarity	NPD1810	Approved
0.6033	Remote Similarity	NPD8418	Phase 2
0.6031	Remote Similarity	NPD6313	Approved
0.6031	Remote Similarity	NPD6314	Approved
0.6016	Remote Similarity	NPD6053	Discontinued
0.6016	Remote Similarity	NPD4754	Approved
0.6014	Remote Similarity	NPD5956	Approved
0.6	Remote Similarity	NPD5777	Approved
0.6	Remote Similarity	NPD6081	Approved
0.5984	Remote Similarity	NPD5251	Approved
0.5984	Remote Similarity	NPD5247	Approved
0.5984	Remote Similarity	NPD5248	Approved

Structure

NPC204392 OpenBabel07101718302D 63 70 0 0 1 0 0 0 0 0999 V2000 4.7682 0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 3.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 -0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 2.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -1.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -1.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 -1.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1230 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6845 4.4366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4991 -0.1883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7077 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6845 -1.4789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9768 1.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7077 0.9859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5615 2.4648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5615 -0.4930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6845 5.4225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8306 -1.9718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9768 2.4648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8306 5.9155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9768 -1.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9768 5.4225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9768 -0.4930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1230 2.9577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9768 4.4366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8306 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2691 2.4648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1605 -2.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 1.4789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8538 -0.4930 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 2.5615 -1.4789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5383 -2.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 5.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8306 -2.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8306 2.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8306 6.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1230 -1.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1230 5.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1230 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -2.4826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 -3.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 1.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8306 3.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6845 -0.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8306 0.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 2.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1230 3.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 21 1 0 0 0 0 4 43 1 0 0 0 0 5 43 1 0 0 0 0 7 45 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 44 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 20 58 1 0 0 0 0 22 3 1 1 0 0 0 22 31 1 0 0 0 0 22 59 1 0 0 0 0 23 21 1 6 0 0 0 23 30 1 0 0 0 0 24 30 1 0 0 0 0 24 45 1 6 0 0 0 25 19 1 1 0 0 0 25 32 1 0 0 0 0 25 60 1 0 0 0 0 26 33 1 0 0 0 0 26 61 1 6 0 0 0 27 43 1 0 0 0 0 27 44 1 1 0 0 0 28 44 1 1 0 0 0 28 46 1 0 0 0 0 29 43 1 0 0 0 0 29 62 1 1 0 0 0 30 47 1 1 0 0 0 31 34 1 0 0 0 0 31 49 1 6 0 0 0 32 35 1 0 0 0 0 32 50 1 6 0 0 0 33 38 1 0 0 0 0 33 51 1 6 0 0 0 34 36 1 0 0 0 0 34 52 1 1 0 0 0 35 37 1 0 0 0 0 35 53 1 1 0 0 0 36 39 1 0 0 0 0 36 54 1 1 0 0 0 37 40 1 0 0 0 0 37 55 1 6 0 0 0 38 41 1 0 0 0 0 38 63 1 1 0 0 0 39 59 1 0 0 0 0 39 63 1 6 0 0 0 40 60 1 0 0 0 0 40 61 1 1 0 0 0 41 58 1 0 0 0 0 41 62 1 6 0 0 0 42 56 2 0 0 0 0 42 57 1 0 0 0 0 44 6 1 1 0 0 0 45 46 1 1 0 0 0 46 8 1 1 0 0 0 47 42 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	11672401
ChEMBL	CHEMBL500097
ZINC

Physicochemical Properties

Molecular Weight:	896.51
ALogP:	-1.8805
MLogP:	4.87
XLogP:	6.171
# Rotatable Bonds:	25
Polar Surface Area:	254.52
# H-Bond Aceptor:	16
# H-Bond Donor:	9
# Rings:	8
# Heavy Atoms:	63

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