NPASS Natural Product

Natural Product: NPC271610

Natural Product ID:	NPC271610
Common Name:	Chakasaponins I
IUPAC Name:	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Synonyms:	Chakasaponins I
Molecular Formula:	C59H92O26
Standard InCHIKey:	PJXRLTHWHNMGKR-AKJHPESDSA-N
Standard InCHI:	InChI=1S/C59H92O26/c1-11-24(2)49(75)85-46-47(78-25(3)62)59(23-61)27(18-54(46,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)65)80-53-45(84-51-40(71)38(69)37(68)30(20-60)79-51)42(41(72)43(82-53)48(73)74)81-52-44(36(67)29(64)22-77-52)83-50-39(70)35(66)28(63)21-76-50/h11-12,27-47,50-53,60-61,63-72H,13-23H2,1-10H3,(H,73,74)/b24-11+/t27-,28+,29-,30+,31-,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,56-,57+,58+,59-/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=C/C)/C)CO)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
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Flower buds			PMID[21925888]

Biological Activity

Activity Type	# Activity
Others	5

Activity Type	# Activity
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	55.7	%	PubChem BioAssay data set
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	68	%	25768706
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	76.4	%	25768706
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	10.5	ug	25768706
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	79.2	%	25768706

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 NPC271610 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	202
0.1-0.2	1144
0.2-0.3	3040
0.3-0.4	5055
0.4-0.5	8579
0.5-0.6	6941
0.6-0.7	3730
0.7-0.8	1585
0.8-0.85	252
0.85-0.9	198
0.9-0.95	88
0.95-1	75

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC476780
1.0	High Similarity	NPC476775
1.0	High Similarity	NPC476774
0.9917	High Similarity	NPC277212
0.9917	High Similarity	NPC473918
0.9917	High Similarity	NPC476776
0.9917	High Similarity	NPC71391
0.9917	High Similarity	NPC312650
0.9917	High Similarity	NPC192765
0.9917	High Similarity	NPC178264
0.9917	High Similarity	NPC30279
0.9917	High Similarity	NPC46823
0.9916	High Similarity	NPC88311
0.9916	High Similarity	NPC107536
0.9916	High Similarity	NPC47995
0.9916	High Similarity	NPC472267
0.9916	High Similarity	NPC97918
0.9916	High Similarity	NPC269484
0.9916	High Similarity	NPC141600
0.9916	High Similarity	NPC265841
0.9916	High Similarity	NPC115656
0.9916	High Similarity	NPC11577
0.9916	High Similarity	NPC470518
0.9916	High Similarity	NPC1314
0.9916	High Similarity	NPC252657
0.9916	High Similarity	NPC273878
0.9916	High Similarity	NPC244296
0.9916	High Similarity	NPC305793
0.9916	High Similarity	NPC280029
0.9916	High Similarity	NPC252289
0.9916	High Similarity	NPC82380
0.9916	High Similarity	NPC9470
0.9835	High Similarity	NPC225791
0.9832	High Similarity	NPC477193
0.9832	High Similarity	NPC477192
0.9832	High Similarity	NPC477191
0.9832	High Similarity	NPC477194
0.9754	High Similarity	NPC476777
0.9754	High Similarity	NPC476778
0.975	High Similarity	NPC477079
0.975	High Similarity	NPC470913
0.975	High Similarity	NPC477076
0.975	High Similarity	NPC477077
0.975	High Similarity	NPC470912
0.975	High Similarity	NPC477196
0.9675	High Similarity	NPC279915
0.9675	High Similarity	NPC110700
0.9672	High Similarity	NPC476779
0.9669	High Similarity	NPC477197
0.9669	High Similarity	NPC478155
0.9669	High Similarity	NPC25998
0.9667	High Similarity	NPC475281
0.9667	High Similarity	NPC477078
0.9667	High Similarity	NPC477075
0.9667	High Similarity	NPC329923
0.959	High Similarity	NPC478153
0.959	High Similarity	NPC478152
0.959	High Similarity	NPC478154
0.959	High Similarity	NPC477195
0.959	High Similarity	NPC478150
0.9512	High Similarity	NPC478151
0.9508	High Similarity	NPC301639
0.9508	High Similarity	NPC173435
0.9508	High Similarity	NPC475377
0.9508	High Similarity	NPC262796
0.9508	High Similarity	NPC45346
0.9508	High Similarity	NPC264566
0.9508	High Similarity	NPC134914
0.9508	High Similarity	NPC475167
0.9508	High Similarity	NPC478065
0.9508	High Similarity	NPC329993
0.9508	High Similarity	NPC478064
0.9508	High Similarity	NPC172374
0.9508	High Similarity	NPC476074
0.9504	High Similarity	NPC470475
0.9421	High Similarity	NPC470516
0.9344	High Similarity	NPC470476
0.9333	High Similarity	NPC257211
0.9328	High Similarity	NPC187618
0.9328	High Similarity	NPC302887
0.9256	High Similarity	NPC33068
0.9256	High Similarity	NPC471962
0.9256	High Similarity	NPC471963
0.9256	High Similarity	NPC247315
0.9256	High Similarity	NPC23275
0.925	High Similarity	NPC187290
0.925	High Similarity	NPC475591
0.925	High Similarity	NPC131469
0.925	High Similarity	NPC4749
0.925	High Similarity	NPC236870
0.925	High Similarity	NPC10607
0.925	High Similarity	NPC213952
0.925	High Similarity	NPC313110
0.925	High Similarity	NPC21691
0.925	High Similarity	NPC80986
0.9244	High Similarity	NPC236657
0.9244	High Similarity	NPC118440
0.918	High Similarity	NPC284449
0.9174	High Similarity	NPC283417
0.9174	High Similarity	NPC202666
0.9174	High Similarity	NPC471961
0.9174	High Similarity	NPC14617
0.9174	High Similarity	NPC471964
0.9174	High Similarity	NPC258617
0.9174	High Similarity	NPC200049
0.9174	High Similarity	NPC262199
0.9174	High Similarity	NPC302543
0.9167	High Similarity	NPC11242
0.9167	High Similarity	NPC222580
0.9167	High Similarity	NPC86222
0.9167	High Similarity	NPC104372
0.9167	High Similarity	NPC223301
0.9167	High Similarity	NPC64715
0.9167	High Similarity	NPC171544
0.9167	High Similarity	NPC114484
0.9167	High Similarity	NPC31838
0.9167	High Similarity	NPC62725
0.9167	High Similarity	NPC297263
0.9167	High Similarity	NPC159309
0.9167	High Similarity	NPC22956
0.9167	High Similarity	NPC301449
0.9098	High Similarity	NPC160452
0.9091	High Similarity	NPC162574
0.9091	High Similarity	NPC471965
0.9076	High Similarity	NPC470515
0.904	High Similarity	NPC300655
0.904	High Similarity	NPC222951
0.904	High Similarity	NPC311178
0.904	High Similarity	NPC43589
0.9032	High Similarity	NPC23020
0.9032	High Similarity	NPC472268
0.9032	High Similarity	NPC472269
0.9032	High Similarity	NPC112492
0.9032	High Similarity	NPC472270
0.9024	High Similarity	NPC475368
0.9024	High Similarity	NPC469947
0.9024	High Similarity	NPC181066
0.9024	High Similarity	NPC470218
0.9024	High Similarity	NPC285091
0.9016	High Similarity	NPC281148
0.9016	High Similarity	NPC478066
0.9016	High Similarity	NPC235405
0.9016	High Similarity	NPC44716
0.9016	High Similarity	NPC2370
0.9016	High Similarity	NPC30735
0.9	High Similarity	NPC214484
0.9	High Similarity	NPC6377
0.9	High Similarity	NPC192791
0.9	High Similarity	NPC309780
0.9	High Similarity	NPC470517
0.9	High Similarity	NPC208381
0.9	High Similarity	NPC472949
0.9	High Similarity	NPC470911
0.9	High Similarity	NPC114441
0.9	High Similarity	NPC39211
0.9	High Similarity	NPC11551
0.9	High Similarity	NPC473884
0.9	High Similarity	NPC475171
0.9	High Similarity	NPC35405
0.9	High Similarity	NPC470915
0.9	High Similarity	NPC157868
0.9	High Similarity	NPC469945
0.9	High Similarity	NPC180550
0.8992	High Similarity	NPC224121
0.8984	High Similarity	NPC141215
0.8984	High Similarity	NPC190065
0.8984	High Similarity	NPC471089
0.8968	High Similarity	NPC322904
0.8968	High Similarity	NPC196874
0.8968	High Similarity	NPC475177
0.8968	High Similarity	NPC319719
0.8968	High Similarity	NPC183816
0.8968	High Similarity	NPC233223
0.8968	High Similarity	NPC324933
0.8968	High Similarity	NPC475444
0.8968	High Similarity	NPC473679
0.8943	High Similarity	NPC470477
0.8934	High Similarity	NPC107966
0.8934	High Similarity	NPC40775
0.8934	High Similarity	NPC235438
0.8934	High Similarity	NPC249848
0.8917	High Similarity	NPC286347
0.8917	High Similarity	NPC471548
0.8915	High Similarity	NPC295885
0.8915	High Similarity	NPC140045
0.8915	High Similarity	NPC596
0.8906	High Similarity	NPC262813
0.888	High Similarity	NPC45606
0.888	High Similarity	NPC220838
0.8871	High Similarity	NPC297950
0.8852	High Similarity	NPC75417
0.8852	High Similarity	NPC31193
0.8852	High Similarity	NPC242840
0.8843	High Similarity	NPC473401
0.8837	High Similarity	NPC251998
0.8833	High Similarity	NPC300419
0.8833	High Similarity	NPC475119
0.8833	High Similarity	NPC473405
0.8833	High Similarity	NPC473824
0.877	High Similarity	NPC294112

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC271610 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	217
0.1-0.2	1643
0.2-0.3	3665
0.3-0.4	2345
0.4-0.5	783
0.5-0.6	300
0.6-0.7	158
0.7-0.8	48
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9174	High Similarity	NPD8328	Phase 3
0.8678	High Similarity	NPD8295	Clinical (unspecified phase)
0.7969	Intermediate Similarity	NPD8515	Approved
0.7969	Intermediate Similarity	NPD8517	Approved
0.7969	Intermediate Similarity	NPD8516	Approved
0.7955	Intermediate Similarity	NPD7319	Approved
0.7891	Intermediate Similarity	NPD8294	Approved
0.7891	Intermediate Similarity	NPD8377	Approved
0.7879	Intermediate Similarity	NPD7736	Approved
0.7869	Intermediate Similarity	NPD6686	Approved
0.7863	Intermediate Similarity	NPD7507	Approved
0.784	Intermediate Similarity	NPD8133	Approved
0.7829	Intermediate Similarity	NPD8378	Approved
0.7829	Intermediate Similarity	NPD8379	Approved
0.7829	Intermediate Similarity	NPD8296	Approved
0.7829	Intermediate Similarity	NPD8335	Approved
0.7829	Intermediate Similarity	NPD8513	Phase 3
0.7829	Intermediate Similarity	NPD8380	Approved
0.7805	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD8033	Approved
0.7538	Intermediate Similarity	NPD7516	Approved
0.7537	Intermediate Similarity	NPD8293	Discontinued
0.75	Intermediate Similarity	NPD6370	Approved
0.7462	Intermediate Similarity	NPD7328	Approved
0.7462	Intermediate Similarity	NPD7327	Approved
0.744	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7424	Intermediate Similarity	NPD7503	Approved
0.7388	Intermediate Similarity	NPD7492	Approved
0.7348	Intermediate Similarity	NPD6054	Approved
0.7348	Intermediate Similarity	NPD6319	Approved
0.7333	Intermediate Similarity	NPD6616	Approved
0.7279	Intermediate Similarity	NPD7078	Approved
0.7266	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6412	Phase 2
0.7218	Intermediate Similarity	NPD6059	Approved
0.7209	Intermediate Similarity	NPD6882	Approved
0.7209	Intermediate Similarity	NPD8297	Approved
0.7164	Intermediate Similarity	NPD6015	Approved
0.7164	Intermediate Similarity	NPD6016	Approved
0.7131	Intermediate Similarity	NPD7902	Approved
0.7121	Intermediate Similarity	NPD6009	Approved
0.7121	Intermediate Similarity	NPD7115	Discovery
0.7111	Intermediate Similarity	NPD5988	Approved
0.7073	Intermediate Similarity	NPD4225	Approved
0.7073	Intermediate Similarity	NPD7638	Approved
0.7025	Intermediate Similarity	NPD7748	Approved
0.7016	Intermediate Similarity	NPD7640	Approved
0.7016	Intermediate Similarity	NPD7639	Approved
0.7	Intermediate Similarity	NPD6650	Approved
0.7	Intermediate Similarity	NPD6649	Approved
0.6977	Remote Similarity	NPD6373	Approved
0.6977	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD6372	Approved
0.6923	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD6921	Approved
0.6906	Remote Similarity	NPD8074	Phase 3
0.6899	Remote Similarity	NPD6899	Approved
0.6899	Remote Similarity	NPD6881	Approved
0.6894	Remote Similarity	NPD4632	Approved
0.6885	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD7900	Approved
0.6875	Remote Similarity	NPD7128	Approved
0.6875	Remote Similarity	NPD6402	Approved
0.6875	Remote Similarity	NPD5739	Approved
0.6875	Remote Similarity	NPD6675	Approved
0.687	Remote Similarity	NPD8130	Phase 1
0.686	Remote Similarity	NPD7515	Phase 2
0.6822	Remote Similarity	NPD5697	Approved
0.6794	Remote Similarity	NPD6883	Approved
0.6794	Remote Similarity	NPD7102	Approved
0.6794	Remote Similarity	NPD7290	Approved
0.6769	Remote Similarity	NPD7320	Approved
0.6742	Remote Similarity	NPD6847	Approved
0.6742	Remote Similarity	NPD6617	Approved
0.6742	Remote Similarity	NPD6869	Approved
0.6738	Remote Similarity	NPD6033	Approved
0.6718	Remote Similarity	NPD6012	Approved
0.6718	Remote Similarity	NPD6014	Approved
0.6718	Remote Similarity	NPD6013	Approved
0.6692	Remote Similarity	NPD5701	Approved
0.6692	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD7604	Phase 2
0.6667	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4634	Approved
0.6667	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5983	Phase 2
0.6641	Remote Similarity	NPD6011	Approved
0.6599	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD6336	Discontinued
0.6571	Remote Similarity	NPD7830	Approved
0.6571	Remote Similarity	NPD7829	Approved
0.6565	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD7799	Discontinued
0.6512	Remote Similarity	NPD7632	Discontinued
0.6504	Remote Similarity	NPD46	Approved
0.6504	Remote Similarity	NPD6698	Approved
0.6493	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6483	Remote Similarity	NPD7260	Phase 2
0.6463	Remote Similarity	NPD8415	Approved
0.6434	Remote Similarity	NPD5344	Discontinued
0.6434	Remote Similarity	NPD8448	Approved
0.6429	Remote Similarity	NPD7625	Phase 1
0.6423	Remote Similarity	NPD6274	Approved
0.6414	Remote Similarity	NPD8391	Approved
0.6414	Remote Similarity	NPD8390	Approved
0.6414	Remote Similarity	NPD8392	Approved
0.6403	Remote Similarity	NPD7101	Approved
0.6403	Remote Similarity	NPD7100	Approved
0.6385	Remote Similarity	NPD5211	Phase 2
0.6374	Remote Similarity	NPD8368	Discontinued
0.6364	Remote Similarity	NPD8451	Approved
0.6357	Remote Similarity	NPD5286	Approved
0.6357	Remote Similarity	NPD5285	Approved
0.6357	Remote Similarity	NPD4696	Approved
0.6338	Remote Similarity	NPD6067	Discontinued
0.6331	Remote Similarity	NPD6335	Approved
0.6328	Remote Similarity	NPD6084	Phase 2
0.6328	Remote Similarity	NPD6083	Phase 2
0.6328	Remote Similarity	NPD4755	Approved
0.632	Remote Similarity	NPD7983	Approved
0.632	Remote Similarity	NPD8035	Phase 2
0.632	Remote Similarity	NPD6411	Approved
0.632	Remote Similarity	NPD8034	Phase 2
0.6304	Remote Similarity	NPD6868	Approved
0.6296	Remote Similarity	NPD6371	Approved
0.6288	Remote Similarity	NPD5141	Approved
0.627	Remote Similarity	NPD5779	Approved
0.627	Remote Similarity	NPD5778	Approved
0.6268	Remote Similarity	NPD8080	Discontinued
0.6264	Remote Similarity	NPD8407	Phase 2
0.626	Remote Similarity	NPD5225	Approved
0.626	Remote Similarity	NPD4633	Approved
0.626	Remote Similarity	NPD5224	Approved
0.626	Remote Similarity	NPD5226	Approved
0.626	Remote Similarity	NPD3573	Approved
0.6259	Remote Similarity	NPD6317	Approved
0.625	Remote Similarity	NPD4697	Phase 3
0.625	Remote Similarity	NPD5221	Approved
0.625	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5222	Approved
0.6241	Remote Similarity	NPD6008	Approved
0.624	Remote Similarity	NPD7838	Discovery
0.6231	Remote Similarity	NPD4700	Approved
0.6224	Remote Similarity	NPD7642	Approved
0.6216	Remote Similarity	NPD6845	Suspended
0.6214	Remote Similarity	NPD6314	Approved
0.6214	Remote Similarity	NPD6313	Approved
0.6212	Remote Similarity	NPD5175	Approved
0.6212	Remote Similarity	NPD5174	Approved
0.6204	Remote Similarity	NPD6053	Discontinued
0.6202	Remote Similarity	NPD5173	Approved
0.6199	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6197	Remote Similarity	NPD6909	Approved
0.6197	Remote Similarity	NPD8444	Approved
0.6197	Remote Similarity	NPD6908	Approved
0.619	Remote Similarity	NPD5956	Approved
0.619	Remote Similarity	NPD6079	Approved
0.6183	Remote Similarity	NPD5223	Approved
0.6181	Remote Similarity	NPD8299	Approved
0.6181	Remote Similarity	NPD8342	Approved
0.6181	Remote Similarity	NPD8340	Approved
0.6181	Remote Similarity	NPD8341	Approved
0.6164	Remote Similarity	NPD8337	Approved
0.6164	Remote Similarity	NPD8336	Approved
0.616	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.616	Remote Similarity	NPD5328	Approved
0.616	Remote Similarity	NPD6101	Approved
0.6154	Remote Similarity	NPD5696	Approved
0.6148	Remote Similarity	NPD4730	Approved
0.6148	Remote Similarity	NPD4729	Approved
0.6145	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6142	Remote Similarity	NPD8171	Discontinued
0.6142	Remote Similarity	NPD6399	Phase 3
0.6134	Remote Similarity	NPD7329	Approved
0.6134	Remote Similarity	NPD7645	Phase 2
0.6124	Remote Similarity	NPD8435	Approved
0.6119	Remote Similarity	NPD4768	Approved
0.6119	Remote Similarity	NPD4767	Approved
0.6107	Remote Similarity	NPD6648	Approved
0.6107	Remote Similarity	NPD8338	Approved
0.6087	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6084	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6084	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.608	Remote Similarity	NPD6672	Approved
0.608	Remote Similarity	NPD5737	Approved
0.6067	Remote Similarity	NPD8450	Suspended
0.6058	Remote Similarity	NPD5249	Phase 3
0.6058	Remote Similarity	NPD5248	Approved
0.6058	Remote Similarity	NPD5250	Approved
0.6058	Remote Similarity	NPD5251	Approved
0.6058	Remote Similarity	NPD5247	Approved
0.6048	Remote Similarity	NPD3618	Phase 1
0.6047	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6047	Remote Similarity	NPD5695	Phase 3
0.6043	Remote Similarity	NPD8319	Approved
0.6043	Remote Similarity	NPD8320	Phase 1
0.6034	Remote Similarity	NPD8360	Approved
0.6034	Remote Similarity	NPD8361	Approved
0.6032	Remote Similarity	NPD7285	Clinical (unspecified phase)

Structure

NPC271610 OpenBabel07101718302D 85 93 0 0 1 0 0 0 0 0999 V2000 1.6956 5.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 3.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 -2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 -2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 -1.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 2.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 -2.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7169 -3.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1735 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 4.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 1.4684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7169 -4.4053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0213 -0.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2390 -3.4263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5434 -1.4684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6956 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6956 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2390 -1.4684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8691 -4.8947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0213 -1.4684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2390 -4.4053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0868 -4.8947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0213 -4.4053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9346 -4.4053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6301 -0.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6301 -1.4684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7823 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1735 -1.9579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7823 -1.9579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5434 2.4474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5434 1.4684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7823 0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 3.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0213 -3.4263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9346 -3.4263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3257 -1.4684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9346 -1.4684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6956 2.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 -1.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 -0.4895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8478 -0.4895 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 1.6956 0.9789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5434 -3.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 2.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5647 -4.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8691 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8691 -5.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8691 -1.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 -4.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0868 -5.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1735 -4.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7823 -4.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4779 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6301 1.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9346 1.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 4.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8691 -2.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3257 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 0.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0868 -2.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0868 -1.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4779 -1.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9346 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1735 -2.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7823 -2.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 2.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 54 1 0 0 0 0 5 54 1 0 0 0 0 6 55 1 0 0 0 0 7 55 1 0 0 0 0 9 57 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 26 2 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 18 27 1 0 0 0 0 18 54 1 0 0 0 0 19 33 1 0 0 0 0 19 58 1 0 0 0 0 20 60 1 0 0 0 0 21 28 1 0 0 0 0 21 76 1 0 0 0 0 22 29 1 0 0 0 0 22 77 1 0 0 0 0 23 61 1 0 0 0 0 24 49 1 0 0 0 0 25 62 2 0 0 0 0 25 78 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 6 0 0 0 28 35 1 0 0 0 0 28 63 1 6 0 0 0 29 36 1 0 0 0 0 29 64 1 1 0 0 0 30 20 1 6 0 0 0 30 37 1 0 0 0 0 30 79 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 1 0 0 0 32 56 1 1 0 0 0 32 57 1 0 0 0 0 33 59 1 6 0 0 0 33 65 1 0 0 0 0 34 55 1 0 0 0 0 34 80 1 1 0 0 0 35 39 1 0 0 0 0 35 66 1 1 0 0 0 36 44 1 0 0 0 0 36 67 1 1 0 0 0 37 38 1 0 0 0 0 37 68 1 6 0 0 0 38 40 1 0 0 0 0 38 69 1 6 0 0 0 39 50 1 0 0 0 0 39 70 1 6 0 0 0 40 51 1 0 0 0 0 40 71 1 1 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 72 1 6 0 0 0 42 45 1 0 0 0 0 42 81 1 1 0 0 0 43 48 1 1 0 0 0 43 82 1 0 0 0 0 44 52 1 0 0 0 0 44 83 1 6 0 0 0 45 53 1 0 0 0 0 45 84 1 6 0 0 0 46 47 1 0 0 0 0 46 54 1 0 0 0 0 46 85 1 1 0 0 0 47 59 1 6 0 0 0 47 78 1 0 0 0 0 48 73 2 0 0 0 0 48 74 1 0 0 0 0 49 75 2 0 0 0 0 49 85 1 0 0 0 0 50 76 1 0 0 0 0 50 83 1 1 0 0 0 51 79 1 0 0 0 0 51 84 1 6 0 0 0 52 77 1 0 0 0 0 52 81 1 1 0 0 0 53 80 1 1 0 0 0 53 82 1 0 0 0 0 56 8 1 1 0 0 0 57 58 1 6 0 0 0 58 10 1 6 0 0 0 59 23 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	56672267
ChEMBL	CHEMBL1835848
ZINC

Physicochemical Properties

Molecular Weight:	1216.59
ALogP:	-3.5604
MLogP:	5.09
XLogP:	2.622
# Rotatable Bonds:	39
Polar Surface Area:	406.5
# H-Bond Aceptor:	26
# H-Bond Donor:	13
# Rings:	9
# Heavy Atoms:	85

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