NPASS Natural Product

Natural Product: NPC215570

Natural Product ID:	NPC215570
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C26H42O9
Standard InCHIKey:	XKXZHTWOHXJEOL-HMQRFDIMSA-N
Standard InCHI:	InChI=1S/C26H42O9/c1-23-7-3-8-24(2,22(32)35-21-20(31)19(30)18(29)15(11-27)34-21)16(23)6-9-25-10-14(4-5-17(23)25)26(33,12-25)13-28/h14-21,27-31,33H,3-13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20-,21+,23-,24-,25+,26+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]24[C@H]3CC[C@H](C2)[C@@](C4)(O)CO)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
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	fruits			PMID[25499882]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	30000	nM	22212722

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 NPC215570 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	249
0.1-0.2	1976
0.2-0.3	5392
0.3-0.4	9931
0.4-0.5	5145
0.5-0.6	3796
0.6-0.7	2859
0.7-0.8	1319
0.8-0.85	196
0.85-0.9	24
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.914	High Similarity	NPC472273
0.9053	High Similarity	NPC477172
0.8947	High Similarity	NPC41843
0.8947	High Similarity	NPC20028
0.8763	High Similarity	NPC310031
0.8763	High Similarity	NPC80191
0.8763	High Similarity	NPC94919
0.8713	High Similarity	NPC106760
0.87	High Similarity	NPC472079
0.8632	High Similarity	NPC296936
0.8627	High Similarity	NPC469824
0.8617	High Similarity	NPC191915
0.8617	High Similarity	NPC151214
0.8614	High Similarity	NPC227879
0.8614	High Similarity	NPC208333
0.86	High Similarity	NPC203974
0.8586	High Similarity	NPC469827
0.8544	High Similarity	NPC477489
0.8542	High Similarity	NPC210157
0.8542	High Similarity	NPC471241
0.8542	High Similarity	NPC470591
0.8526	High Similarity	NPC94582
0.8526	High Similarity	NPC57964
0.8515	High Similarity	NPC224414
0.8515	High Similarity	NPC469826
0.85	High Similarity	NPC215408
0.8495	Intermediate Similarity	NPC279329
0.8485	Intermediate Similarity	NPC34562
0.8478	Intermediate Similarity	NPC281004
0.8469	Intermediate Similarity	NPC476512
0.8469	Intermediate Similarity	NPC476839
0.8469	Intermediate Similarity	NPC472081
0.8469	Intermediate Similarity	NPC476838
0.8469	Intermediate Similarity	NPC108227
0.8469	Intermediate Similarity	NPC475574
0.8462	Intermediate Similarity	NPC102619
0.8462	Intermediate Similarity	NPC470657
0.8438	Intermediate Similarity	NPC238796
0.8438	Intermediate Similarity	NPC252056
0.8438	Intermediate Similarity	NPC203434
0.8438	Intermediate Similarity	NPC237071
0.8431	Intermediate Similarity	NPC236753
0.8431	Intermediate Similarity	NPC228190
0.8416	Intermediate Similarity	NPC287269
0.8404	Intermediate Similarity	NPC293609
0.8404	Intermediate Similarity	NPC36372
0.84	Intermediate Similarity	NPC470167
0.8387	Intermediate Similarity	NPC473472
0.8387	Intermediate Similarity	NPC102725
0.8384	Intermediate Similarity	NPC470172
0.8384	Intermediate Similarity	NPC470029
0.8384	Intermediate Similarity	NPC134967
0.8384	Intermediate Similarity	NPC114700
0.8384	Intermediate Similarity	NPC310138
0.8381	Intermediate Similarity	NPC79193
0.837	Intermediate Similarity	NPC31349
0.837	Intermediate Similarity	NPC140446
0.837	Intermediate Similarity	NPC43912
0.8367	Intermediate Similarity	NPC470030
0.8365	Intermediate Similarity	NPC243572
0.8352	Intermediate Similarity	NPC290612
0.8333	Intermediate Similarity	NPC88744
0.8333	Intermediate Similarity	NPC202898
0.8333	Intermediate Similarity	NPC475319
0.8333	Intermediate Similarity	NPC259173
0.8333	Intermediate Similarity	NPC92890
0.8317	Intermediate Similarity	NPC166079
0.8316	Intermediate Similarity	NPC311246
0.8316	Intermediate Similarity	NPC277774
0.8316	Intermediate Similarity	NPC167644
0.83	Intermediate Similarity	NPC476837
0.83	Intermediate Similarity	NPC471253
0.83	Intermediate Similarity	NPC139181
0.83	Intermediate Similarity	NPC107385
0.83	Intermediate Similarity	NPC97260
0.83	Intermediate Similarity	NPC473406
0.8298	Intermediate Similarity	NPC65550
0.8298	Intermediate Similarity	NPC223143
0.8298	Intermediate Similarity	NPC473542
0.8283	Intermediate Similarity	NPC178853
0.828	Intermediate Similarity	NPC470009
0.828	Intermediate Similarity	NPC33398
0.8269	Intermediate Similarity	NPC473062
0.8269	Intermediate Similarity	NPC272242
0.8252	Intermediate Similarity	NPC469825
0.8252	Intermediate Similarity	NPC220836
0.8252	Intermediate Similarity	NPC273002
0.8252	Intermediate Similarity	NPC240125
0.8252	Intermediate Similarity	NPC51947
0.8252	Intermediate Similarity	NPC92297
0.8252	Intermediate Similarity	NPC91583
0.8252	Intermediate Similarity	NPC233433
0.8252	Intermediate Similarity	NPC94086
0.8252	Intermediate Similarity	NPC473844
0.8252	Intermediate Similarity	NPC473817
0.8247	Intermediate Similarity	NPC156377
0.8247	Intermediate Similarity	NPC116683
0.8229	Intermediate Similarity	NPC113500
0.8229	Intermediate Similarity	NPC470423
0.8229	Intermediate Similarity	NPC477224
0.8229	Intermediate Similarity	NPC473503
0.8229	Intermediate Similarity	NPC3538
0.8229	Intermediate Similarity	NPC175
0.8229	Intermediate Similarity	NPC45959
0.8229	Intermediate Similarity	NPC309866
0.8229	Intermediate Similarity	NPC252253
0.8224	Intermediate Similarity	NPC179429
0.8222	Intermediate Similarity	NPC477936
0.8222	Intermediate Similarity	NPC477935
0.8218	Intermediate Similarity	NPC100078
0.8211	Intermediate Similarity	NPC473637
0.8211	Intermediate Similarity	NPC473830
0.8211	Intermediate Similarity	NPC5632
0.8211	Intermediate Similarity	NPC476668
0.8211	Intermediate Similarity	NPC204881
0.8211	Intermediate Similarity	NPC149966
0.8202	Intermediate Similarity	NPC472853
0.82	Intermediate Similarity	NPC213528
0.82	Intermediate Similarity	NPC244969
0.8191	Intermediate Similarity	NPC82955
0.8191	Intermediate Similarity	NPC131466
0.819	Intermediate Similarity	NPC477492
0.8182	Intermediate Similarity	NPC199965
0.8182	Intermediate Similarity	NPC476732
0.8173	Intermediate Similarity	NPC114961
0.8173	Intermediate Similarity	NPC27551
0.8155	Intermediate Similarity	NPC230888
0.8144	Intermediate Similarity	NPC21897
0.8144	Intermediate Similarity	NPC473067
0.8144	Intermediate Similarity	NPC92196
0.8144	Intermediate Similarity	NPC469710
0.8144	Intermediate Similarity	NPC473064
0.8144	Intermediate Similarity	NPC473065
0.8144	Intermediate Similarity	NPC474399
0.8137	Intermediate Similarity	NPC306776
0.8132	Intermediate Similarity	NPC472744
0.8125	Intermediate Similarity	NPC122083
0.8125	Intermediate Similarity	NPC161035
0.8125	Intermediate Similarity	NPC137004
0.8125	Intermediate Similarity	NPC476669
0.8125	Intermediate Similarity	NPC325828
0.8125	Intermediate Similarity	NPC297348
0.8125	Intermediate Similarity	NPC250393
0.8125	Intermediate Similarity	NPC141769
0.8125	Intermediate Similarity	NPC211845
0.8125	Intermediate Similarity	NPC256104
0.8125	Intermediate Similarity	NPC234352
0.8125	Intermediate Similarity	NPC172838
0.8125	Intermediate Similarity	NPC249204
0.8125	Intermediate Similarity	NPC477451
0.8125	Intermediate Similarity	NPC149400
0.8125	Intermediate Similarity	NPC48339
0.8125	Intermediate Similarity	NPC88962
0.8125	Intermediate Similarity	NPC473726
0.8125	Intermediate Similarity	NPC182740
0.8125	Intermediate Similarity	NPC177834
0.8125	Intermediate Similarity	NPC477547
0.8125	Intermediate Similarity	NPC144790
0.8105	Intermediate Similarity	NPC77756
0.81	Intermediate Similarity	NPC478181
0.8095	Intermediate Similarity	NPC275668
0.8095	Intermediate Similarity	NPC240734
0.8095	Intermediate Similarity	NPC11035
0.8095	Intermediate Similarity	NPC1876
0.8095	Intermediate Similarity	NPC91838
0.8095	Intermediate Similarity	NPC204392
0.8081	Intermediate Similarity	NPC292775
0.8081	Intermediate Similarity	NPC157739
0.8077	Intermediate Similarity	NPC477070
0.8077	Intermediate Similarity	NPC477069
0.8077	Intermediate Similarity	NPC8431
0.8068	Intermediate Similarity	NPC477919
0.8068	Intermediate Similarity	NPC180199
0.8065	Intermediate Similarity	NPC472272
0.8065	Intermediate Similarity	NPC474448
0.8065	Intermediate Similarity	NPC471411
0.8065	Intermediate Similarity	NPC472745
0.8065	Intermediate Similarity	NPC471410
0.8061	Intermediate Similarity	NPC476728
0.8061	Intermediate Similarity	NPC475785
0.8061	Intermediate Similarity	NPC476510
0.8061	Intermediate Similarity	NPC475765
0.8061	Intermediate Similarity	NPC473287
0.8061	Intermediate Similarity	NPC139271
0.8061	Intermediate Similarity	NPC304011
0.8061	Intermediate Similarity	NPC142264
0.8058	Intermediate Similarity	NPC126753
0.8056	Intermediate Similarity	NPC156651
0.8043	Intermediate Similarity	NPC474156
0.8041	Intermediate Similarity	NPC253268
0.8041	Intermediate Similarity	NPC24960
0.8041	Intermediate Similarity	NPC217205
0.8041	Intermediate Similarity	NPC179859
0.8041	Intermediate Similarity	NPC471464
0.8041	Intermediate Similarity	NPC30687
0.8041	Intermediate Similarity	NPC312678
0.8041	Intermediate Similarity	NPC174024
0.8041	Intermediate Similarity	NPC291203
0.8041	Intermediate Similarity	NPC473851
0.8041	Intermediate Similarity	NPC206878

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC215570 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	303
0.1-0.2	3041
0.2-0.3	3697
0.3-0.4	1232
0.4-0.5	420
0.5-0.6	296
0.6-0.7	132
0.7-0.8	37
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8586	High Similarity	NPD8170	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD8171	Discontinued
0.8113	Intermediate Similarity	NPD8133	Approved
0.7885	Intermediate Similarity	NPD6412	Phase 2
0.7652	Intermediate Similarity	NPD7507	Approved
0.764	Intermediate Similarity	NPD3702	Approved
0.7636	Intermediate Similarity	NPD6940	Discontinued
0.7609	Intermediate Similarity	NPD6928	Phase 2
0.7582	Intermediate Similarity	NPD6118	Approved
0.7582	Intermediate Similarity	NPD6114	Approved
0.7582	Intermediate Similarity	NPD6697	Approved
0.7582	Intermediate Similarity	NPD6115	Approved
0.7473	Intermediate Similarity	NPD6116	Phase 1
0.7458	Intermediate Similarity	NPD7319	Approved
0.7407	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7363	Intermediate Similarity	NPD6117	Approved
0.7345	Intermediate Similarity	NPD7328	Approved
0.7345	Intermediate Similarity	NPD7327	Approved
0.7333	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD6686	Approved
0.7303	Intermediate Similarity	NPD5777	Approved
0.7281	Intermediate Similarity	NPD7516	Approved
0.7217	Intermediate Similarity	NPD8377	Approved
0.7217	Intermediate Similarity	NPD8294	Approved
0.7191	Intermediate Similarity	NPD4244	Approved
0.7191	Intermediate Similarity	NPD4245	Approved
0.7188	Intermediate Similarity	NPD3670	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD3669	Approved
0.7155	Intermediate Similarity	NPD8380	Approved
0.7155	Intermediate Similarity	NPD8335	Approved
0.7155	Intermediate Similarity	NPD8379	Approved
0.7155	Intermediate Similarity	NPD8378	Approved
0.7155	Intermediate Similarity	NPD8296	Approved
0.7155	Intermediate Similarity	NPD8033	Approved
0.7105	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7736	Approved
0.7079	Intermediate Similarity	NPD3698	Phase 2
0.7037	Intermediate Similarity	NPD4056	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4057	Clinical (unspecified phase)
0.7009	Intermediate Similarity	NPD7503	Approved
0.6979	Remote Similarity	NPD1779	Approved
0.6979	Remote Similarity	NPD1780	Approved
0.6923	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6081	Approved
0.6923	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.686	Remote Similarity	NPD8293	Discontinued
0.6813	Remote Similarity	NPD4789	Approved
0.6807	Remote Similarity	NPD6370	Approved
0.6796	Remote Similarity	NPD8034	Phase 2
0.6796	Remote Similarity	NPD8035	Phase 2
0.6754	Remote Similarity	NPD6882	Approved
0.675	Remote Similarity	NPD8328	Phase 3
0.6742	Remote Similarity	NPD4224	Phase 2
0.6703	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD3703	Phase 2
0.67	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD7492	Approved
0.6667	Remote Similarity	NPD4802	Phase 2
0.6667	Remote Similarity	NPD4238	Approved
0.6667	Remote Similarity	NPD6009	Approved
0.6639	Remote Similarity	NPD6059	Approved
0.6639	Remote Similarity	NPD6319	Approved
0.6639	Remote Similarity	NPD6054	Approved
0.6639	Remote Similarity	NPD6616	Approved
0.6636	Remote Similarity	NPD6084	Phase 2
0.6636	Remote Similarity	NPD6083	Phase 2
0.6629	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD8297	Approved
0.6606	Remote Similarity	NPD1700	Approved
0.6604	Remote Similarity	NPD7991	Discontinued
0.6596	Remote Similarity	NPD1810	Approved
0.6596	Remote Similarity	NPD1811	Approved
0.6593	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD5360	Phase 3
0.6585	Remote Similarity	NPD7078	Approved
0.6552	Remote Similarity	NPD4632	Approved
0.6549	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6518	Remote Similarity	NPD6402	Approved
0.6518	Remote Similarity	NPD7128	Approved
0.6518	Remote Similarity	NPD5739	Approved
0.6518	Remote Similarity	NPD6675	Approved
0.65	Remote Similarity	NPD4788	Approved
0.6491	Remote Similarity	NPD6373	Approved
0.6491	Remote Similarity	NPD6372	Approved
0.6446	Remote Similarity	NPD6016	Approved
0.6446	Remote Similarity	NPD6015	Approved
0.6422	Remote Similarity	NPD7638	Approved
0.6415	Remote Similarity	NPD6399	Phase 3
0.6404	Remote Similarity	NPD6881	Approved
0.6404	Remote Similarity	NPD6899	Approved
0.6404	Remote Similarity	NPD7320	Approved
0.6404	Remote Similarity	NPD8174	Phase 2
0.6396	Remote Similarity	NPD8086	Approved
0.6396	Remote Similarity	NPD8084	Approved
0.6396	Remote Similarity	NPD8082	Approved
0.6396	Remote Similarity	NPD8083	Approved
0.6396	Remote Similarity	NPD8138	Approved
0.6396	Remote Similarity	NPD8085	Approved
0.6396	Remote Similarity	NPD8139	Approved
0.6393	Remote Similarity	NPD5988	Approved
0.6379	Remote Similarity	NPD6650	Approved
0.6379	Remote Similarity	NPD6649	Approved
0.6364	Remote Similarity	NPD7640	Approved
0.6364	Remote Similarity	NPD7639	Approved
0.6348	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD6067	Discontinued
0.6339	Remote Similarity	NPD8276	Approved
0.6339	Remote Similarity	NPD8275	Approved
0.6316	Remote Similarity	NPD5697	Approved
0.6316	Remote Similarity	NPD5701	Approved
0.6296	Remote Similarity	NPD5695	Phase 3
0.6293	Remote Similarity	NPD7290	Approved
0.6293	Remote Similarity	NPD6883	Approved
0.6293	Remote Similarity	NPD7102	Approved
0.6283	Remote Similarity	NPD8081	Approved
0.6277	Remote Similarity	NPD4787	Phase 1
0.6277	Remote Similarity	NPD2686	Approved
0.6277	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD2687	Approved
0.6277	Remote Similarity	NPD2254	Approved
0.6273	Remote Similarity	NPD5696	Approved
0.625	Remote Similarity	NPD3198	Approved
0.625	Remote Similarity	NPD7632	Discontinued
0.6239	Remote Similarity	NPD6617	Approved
0.6239	Remote Similarity	NPD8130	Phase 1
0.6239	Remote Similarity	NPD6847	Approved
0.6239	Remote Similarity	NPD6869	Approved
0.6228	Remote Similarity	NPD8393	Approved
0.6216	Remote Similarity	NPD8418	Phase 2
0.6211	Remote Similarity	NPD4758	Discontinued
0.621	Remote Similarity	NPD7604	Phase 2
0.6207	Remote Similarity	NPD6013	Approved
0.6207	Remote Similarity	NPD6014	Approved
0.6207	Remote Similarity	NPD6012	Approved
0.6179	Remote Similarity	NPD5983	Phase 2
0.6174	Remote Similarity	NPD8307	Discontinued
0.6174	Remote Similarity	NPD8140	Approved
0.6162	Remote Similarity	NPD3671	Phase 1
0.6162	Remote Similarity	NPD5364	Discontinued
0.6154	Remote Similarity	NPD7146	Approved
0.6154	Remote Similarity	NPD7521	Approved
0.6154	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD7334	Approved
0.6154	Remote Similarity	NPD6409	Approved
0.6154	Remote Similarity	NPD5330	Approved
0.6154	Remote Similarity	NPD6684	Approved
0.6142	Remote Similarity	NPD6033	Approved
0.6132	Remote Similarity	NPD4753	Phase 2
0.6121	Remote Similarity	NPD6011	Approved
0.6116	Remote Similarity	NPD7115	Discovery
0.6111	Remote Similarity	NPD6336	Discontinued
0.6102	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6102	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.61	Remote Similarity	NPD7329	Approved
0.6087	Remote Similarity	NPD6008	Approved
0.6068	Remote Similarity	NPD8305	Approved
0.6068	Remote Similarity	NPD8306	Approved
0.605	Remote Similarity	NPD6053	Discontinued
0.6048	Remote Similarity	NPD8516	Approved
0.6048	Remote Similarity	NPD8517	Approved
0.6048	Remote Similarity	NPD6921	Approved
0.6048	Remote Similarity	NPD8513	Phase 3
0.6048	Remote Similarity	NPD8515	Approved
0.6047	Remote Similarity	NPD5956	Approved
0.6038	Remote Similarity	NPD6903	Approved
0.6036	Remote Similarity	NPD4755	Approved
0.6017	Remote Similarity	NPD4634	Approved
0.6017	Remote Similarity	NPD8087	Discontinued
0.6	Remote Similarity	NPD6098	Approved
0.5981	Remote Similarity	NPD6080	Approved
0.5981	Remote Similarity	NPD6904	Approved
0.5981	Remote Similarity	NPD6673	Approved
0.5978	Remote Similarity	NPD7909	Approved
0.5963	Remote Similarity	NPD4202	Approved
0.5962	Remote Similarity	NPD3666	Approved
0.5962	Remote Similarity	NPD4786	Approved
0.5962	Remote Similarity	NPD3133	Approved
0.5962	Remote Similarity	NPD3665	Phase 1
0.5948	Remote Similarity	NPD6920	Discontinued
0.5929	Remote Similarity	NPD4700	Approved
0.5929	Remote Similarity	NPD5286	Approved
0.5929	Remote Similarity	NPD5285	Approved
0.5929	Remote Similarity	NPD4696	Approved
0.5909	Remote Similarity	NPD7748	Approved
0.5902	Remote Similarity	NPD6274	Approved
0.5897	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.5893	Remote Similarity	NPD7902	Approved
0.5888	Remote Similarity	NPD5737	Approved
0.5888	Remote Similarity	NPD6672	Approved
0.5887	Remote Similarity	NPD7101	Approved
0.5887	Remote Similarity	NPD7100	Approved
0.5872	Remote Similarity	NPD5281	Approved
0.5872	Remote Similarity	NPD5284	Approved
0.5872	Remote Similarity	NPD7515	Phase 2
0.5857	Remote Similarity	NPD7625	Phase 1
0.5856	Remote Similarity	NPD5210	Approved
0.5856	Remote Similarity	NPD4629	Approved

Structure

NPC215570 OpenBabel07101719522D 35 39 0 0 1 0 0 0 0 0999 V2000 -3.6133 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1236 0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 -0.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9338 -0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1236 -1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 -2.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0288 -1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8838 -2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1819 -3.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 -1.5861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1236 -1.2261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3709 -1.2261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3709 -1.9462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8587 -2.5821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1630 -3.7217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8398 -2.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 27 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 26 1 0 0 0 0 13 28 1 0 0 0 0 14 26 1 6 0 0 0 15 11 1 6 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 23 1 1 0 0 0 16 24 1 0 0 0 0 17 23 1 1 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 1 0 0 0 19 20 1 0 0 0 0 19 30 1 6 0 0 0 20 21 1 0 0 0 0 20 31 1 1 0 0 0 21 34 1 0 0 0 0 21 35 1 6 0 0 0 22 24 1 0 0 0 0 22 32 2 0 0 0 0 22 35 1 0 0 0 0 23 1 1 1 0 0 0 24 2 1 6 0 0 0 25 9 1 1 0 0 0 26 33 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	23635315
ChEMBL	CHEMBL3357412
ZINC

Physicochemical Properties

Molecular Weight:	498.28
ALogP:	-2.423
MLogP:	3.33
XLogP:	2.725
# Rotatable Bonds:	13
Polar Surface Area:	156.91
# H-Bond Aceptor:	9
# H-Bond Donor:	6
# Rings:	5
# Heavy Atoms:	35

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