NPASS Natural Product

Natural Product: NPC304886

Natural Product ID:	NPC304886
Common Name:	Eupalinilide B
IUPAC Name:	[(3aR,4R,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
Synonyms:	Eupalinilide B
Molecular Formula:	C20H24O6
Standard InCHIKey:	HCGYMFPNEDDKQY-LSOVPSQHSA-N
Standard InCHI:	InChI=1S/C20H24O6/c1-10(6-8-21)18(22)25-14-9-11(2)13-5-7-20(4,24)16(13)17-15(14)12(3)19(23)26-17/h5-7,13-17,21,24H,2-3,8-9H2,1,4H3/b10-6+/t13-,14+,15+,16-,17-,20+/m0/s1
Canonical SMILES:	OC/C=C(/C(=O)O[C@@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@](C=C2)(C)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota	Whole plant	Songyang County, Zhejiang Province, China		PMID[15387644]
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	IC50	=	0.21	ug/ml	15387644
NPT81	Cell Line	A549	Homo sapiens	IC50	=	0.75	ug/ml	15387644

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 NPC304886 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	129
0.1-0.2	664
0.2-0.3	2533
0.3-0.4	4842
0.4-0.5	11239
0.5-0.6	6127
0.6-0.7	3803
0.7-0.8	1293
0.8-0.85	183
0.85-0.9	65
0.9-0.95	11
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9444	High Similarity	NPC477131
0.9231	High Similarity	NPC262133
0.9231	High Similarity	NPC198853
0.9231	High Similarity	NPC470013
0.9231	High Similarity	NPC323008
0.9231	High Similarity	NPC470010
0.9222	High Similarity	NPC131209
0.9222	High Similarity	NPC133698
0.9158	High Similarity	NPC86077
0.9111	High Similarity	NPC475855
0.9011	High Similarity	NPC475925
0.8989	High Similarity	NPC160138
0.8913	High Similarity	NPC475838
0.8913	High Similarity	NPC135776
0.8913	High Similarity	NPC125674
0.8913	High Similarity	NPC228451
0.8901	High Similarity	NPC179394
0.8901	High Similarity	NPC144133
0.8878	High Similarity	NPC243998
0.8878	High Similarity	NPC166115
0.8854	High Similarity	NPC150923
0.8842	High Similarity	NPC141191
0.8817	High Similarity	NPC474338
0.8817	High Similarity	NPC474247
0.8817	High Similarity	NPC167219
0.8791	High Similarity	NPC295312
0.8776	High Similarity	NPC203659
0.875	High Similarity	NPC250315
0.8737	High Similarity	NPC169205
0.8737	High Similarity	NPC161493
0.8723	High Similarity	NPC52044
0.8723	High Similarity	NPC67584
0.8723	High Similarity	NPC213698
0.8723	High Similarity	NPC170120
0.871	High Similarity	NPC475912
0.8696	High Similarity	NPC129419
0.8696	High Similarity	NPC473448
0.8687	High Similarity	NPC223450
0.8681	High Similarity	NPC207114
0.8681	High Similarity	NPC91248
0.8681	High Similarity	NPC217983
0.8673	High Similarity	NPC475871
0.8673	High Similarity	NPC110989
0.8673	High Similarity	NPC475945
0.8667	High Similarity	NPC475461
0.8667	High Similarity	NPC305475
0.8646	High Similarity	NPC187268
0.8632	High Similarity	NPC213078
0.8632	High Similarity	NPC279621
0.8632	High Similarity	NPC230800
0.8632	High Similarity	NPC18019
0.8632	High Similarity	NPC24956
0.8632	High Similarity	NPC185553
0.8617	High Similarity	NPC127019
0.8602	High Similarity	NPC184063
0.8602	High Similarity	NPC261607
0.8602	High Similarity	NPC300312
0.8602	High Similarity	NPC111114
0.8587	High Similarity	NPC268298
0.8587	High Similarity	NPC32922
0.8586	High Similarity	NPC100487
0.8571	High Similarity	NPC474747
0.8571	High Similarity	NPC225353
0.8556	High Similarity	NPC165162
0.8556	High Similarity	NPC255307
0.8556	High Similarity	NPC215364
0.8542	High Similarity	NPC471462
0.8526	High Similarity	NPC48803
0.8526	High Similarity	NPC193645
0.8526	High Similarity	NPC90121
0.8526	High Similarity	NPC14961
0.8526	High Similarity	NPC270013
0.8526	High Similarity	NPC275960
0.8526	High Similarity	NPC36954
0.8511	High Similarity	NPC81419
0.8511	High Similarity	NPC179746
0.8495	Intermediate Similarity	NPC62815
0.8495	Intermediate Similarity	NPC19087
0.8478	Intermediate Similarity	NPC202672
0.8469	Intermediate Similarity	NPC474742
0.8462	Intermediate Similarity	NPC64153
0.8462	Intermediate Similarity	NPC187661
0.8462	Intermediate Similarity	NPC107787
0.8454	Intermediate Similarity	NPC221615
0.8444	Intermediate Similarity	NPC476804
0.8444	Intermediate Similarity	NPC114979
0.8444	Intermediate Similarity	NPC191476
0.8438	Intermediate Similarity	NPC476315
0.8427	Intermediate Similarity	NPC89555
0.8421	Intermediate Similarity	NPC81386
0.8421	Intermediate Similarity	NPC474035
0.8416	Intermediate Similarity	NPC26617
0.8404	Intermediate Similarity	NPC184463
0.8404	Intermediate Similarity	NPC208886
0.8404	Intermediate Similarity	NPC12172
0.8404	Intermediate Similarity	NPC30515
0.84	Intermediate Similarity	NPC474741
0.8387	Intermediate Similarity	NPC215556
0.8387	Intermediate Similarity	NPC4986
0.8387	Intermediate Similarity	NPC38392
0.8384	Intermediate Similarity	NPC291500
0.8384	Intermediate Similarity	NPC197835
0.8384	Intermediate Similarity	NPC189609
0.8384	Intermediate Similarity	NPC140591
0.8384	Intermediate Similarity	NPC303653
0.837	Intermediate Similarity	NPC237540
0.8367	Intermediate Similarity	NPC288876
0.8365	Intermediate Similarity	NPC35069
0.8365	Intermediate Similarity	NPC258711
0.8352	Intermediate Similarity	NPC78089
0.8351	Intermediate Similarity	NPC108475
0.8351	Intermediate Similarity	NPC213947
0.8351	Intermediate Similarity	NPC170143
0.8333	Intermediate Similarity	NPC169575
0.8333	Intermediate Similarity	NPC473390
0.8333	Intermediate Similarity	NPC40746
0.8333	Intermediate Similarity	NPC131669
0.8316	Intermediate Similarity	NPC212486
0.8316	Intermediate Similarity	NPC476049
0.8316	Intermediate Similarity	NPC476300
0.8315	Intermediate Similarity	NPC325031
0.8298	Intermediate Similarity	NPC469368
0.8298	Intermediate Similarity	NPC301969
0.8298	Intermediate Similarity	NPC71533
0.8298	Intermediate Similarity	NPC474761
0.8298	Intermediate Similarity	NPC106510
0.8298	Intermediate Similarity	NPC476004
0.8298	Intermediate Similarity	NPC216284
0.8298	Intermediate Similarity	NPC37607
0.8298	Intermediate Similarity	NPC51004
0.8298	Intermediate Similarity	NPC54065
0.8298	Intermediate Similarity	NPC297474
0.8283	Intermediate Similarity	NPC171759
0.828	Intermediate Similarity	NPC79549
0.828	Intermediate Similarity	NPC476805
0.8265	Intermediate Similarity	NPC473326
0.8261	Intermediate Similarity	NPC284902
0.8261	Intermediate Similarity	NPC150755
0.8261	Intermediate Similarity	NPC50637
0.8261	Intermediate Similarity	NPC67493
0.8261	Intermediate Similarity	NPC470242
0.8242	Intermediate Similarity	NPC472957
0.8242	Intermediate Similarity	NPC224386
0.8242	Intermediate Similarity	NPC165287
0.8242	Intermediate Similarity	NPC194859
0.8242	Intermediate Similarity	NPC115786
0.8242	Intermediate Similarity	NPC472958
0.8242	Intermediate Similarity	NPC96259
0.8242	Intermediate Similarity	NPC141193
0.8229	Intermediate Similarity	NPC303942
0.8229	Intermediate Similarity	NPC57405
0.8222	Intermediate Similarity	NPC229825
0.8218	Intermediate Similarity	NPC474917
0.8211	Intermediate Similarity	NPC70595
0.8211	Intermediate Similarity	NPC63193
0.8211	Intermediate Similarity	NPC473321
0.8211	Intermediate Similarity	NPC293001
0.8211	Intermediate Similarity	NPC150978
0.8211	Intermediate Similarity	NPC74103
0.8211	Intermediate Similarity	NPC123177
0.8211	Intermediate Similarity	NPC171360
0.8211	Intermediate Similarity	NPC57304
0.8211	Intermediate Similarity	NPC133888
0.8211	Intermediate Similarity	NPC35959
0.8211	Intermediate Similarity	NPC29821
0.8211	Intermediate Similarity	NPC284185
0.8191	Intermediate Similarity	NPC474032
0.8191	Intermediate Similarity	NPC155935
0.8191	Intermediate Similarity	NPC166919
0.8191	Intermediate Similarity	NPC473564
0.8191	Intermediate Similarity	NPC307411
0.819	Intermediate Similarity	NPC95290
0.819	Intermediate Similarity	NPC123855
0.819	Intermediate Similarity	NPC189338
0.819	Intermediate Similarity	NPC76550
0.8182	Intermediate Similarity	NPC108816
0.8182	Intermediate Similarity	NPC93763
0.8182	Intermediate Similarity	NPC267231
0.8182	Intermediate Similarity	NPC70865
0.8173	Intermediate Similarity	NPC257240
0.8172	Intermediate Similarity	NPC118601
0.8172	Intermediate Similarity	NPC475703
0.8172	Intermediate Similarity	NPC72513
0.8163	Intermediate Similarity	NPC474313
0.8155	Intermediate Similarity	NPC475960
0.8152	Intermediate Similarity	NPC125290
0.8152	Intermediate Similarity	NPC470755
0.8152	Intermediate Similarity	NPC235792
0.8144	Intermediate Similarity	NPC471142
0.8144	Intermediate Similarity	NPC471141
0.8144	Intermediate Similarity	NPC476053
0.8144	Intermediate Similarity	NPC220221
0.8144	Intermediate Similarity	NPC272050
0.8144	Intermediate Similarity	NPC472873
0.8137	Intermediate Similarity	NPC54737
0.8132	Intermediate Similarity	NPC116543
0.8132	Intermediate Similarity	NPC128246
0.8132	Intermediate Similarity	NPC39588
0.8125	Intermediate Similarity	NPC295204
0.8125	Intermediate Similarity	NPC288240

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC304886 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	142
0.1-0.2	1206
0.2-0.3	3324
0.3-0.4	2884
0.4-0.5	1049
0.5-0.6	389
0.6-0.7	131
0.7-0.8	32
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8526	High Similarity	NPD1698	Clinical (unspecified phase)
0.8416	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.8387	Intermediate Similarity	NPD1695	Approved
0.8173	Intermediate Similarity	NPD6371	Approved
0.7732	Intermediate Similarity	NPD6698	Approved
0.7732	Intermediate Similarity	NPD46	Approved
0.7684	Intermediate Similarity	NPD4249	Approved
0.7677	Intermediate Similarity	NPD5282	Discontinued
0.7604	Intermediate Similarity	NPD4250	Approved
0.7604	Intermediate Similarity	NPD4251	Approved
0.7553	Intermediate Similarity	NPD7154	Phase 3
0.7553	Intermediate Similarity	NPD5362	Discontinued
0.7551	Intermediate Similarity	NPD5785	Approved
0.7551	Intermediate Similarity	NPD7838	Discovery
0.7396	Intermediate Similarity	NPD5363	Approved
0.7396	Intermediate Similarity	NPD1733	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD8029	Clinical (unspecified phase)
0.7364	Intermediate Similarity	NPD6053	Discontinued
0.73	Intermediate Similarity	NPD7983	Approved
0.7273	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD5344	Discontinued
0.7234	Intermediate Similarity	NPD5790	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD4820	Approved
0.7234	Intermediate Similarity	NPD4819	Approved
0.7234	Intermediate Similarity	NPD4821	Approved
0.7234	Intermediate Similarity	NPD4822	Approved
0.7228	Intermediate Similarity	NPD5778	Approved
0.7228	Intermediate Similarity	NPD5779	Approved
0.7212	Intermediate Similarity	NPD4225	Approved
0.7156	Intermediate Similarity	NPD6686	Approved
0.7083	Intermediate Similarity	NPD4269	Approved
0.7083	Intermediate Similarity	NPD4270	Approved
0.7041	Intermediate Similarity	NPD6082	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD1694	Approved
0.7021	Intermediate Similarity	NPD4271	Approved
0.7021	Intermediate Similarity	NPD4268	Approved
0.6981	Remote Similarity	NPD7640	Approved
0.6981	Remote Similarity	NPD6648	Approved
0.6981	Remote Similarity	NPD7639	Approved
0.6979	Remote Similarity	NPD5369	Approved
0.697	Remote Similarity	NPD5786	Approved
0.6907	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6907	Remote Similarity	NPD6435	Approved
0.6887	Remote Similarity	NPD7638	Approved
0.6875	Remote Similarity	NPD4252	Approved
0.6842	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD5332	Approved
0.6837	Remote Similarity	NPD5331	Approved
0.681	Remote Similarity	NPD7115	Discovery
0.6804	Remote Similarity	NPD4790	Discontinued
0.6735	Remote Similarity	NPD5209	Approved
0.6723	Remote Similarity	NPD8516	Approved
0.6723	Remote Similarity	NPD8517	Approved
0.6723	Remote Similarity	NPD8515	Approved
0.6723	Remote Similarity	NPD8513	Phase 3
0.6701	Remote Similarity	NPD5368	Approved
0.6698	Remote Similarity	NPD7839	Suspended
0.6637	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6635	Remote Similarity	NPD7637	Suspended
0.6602	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6602	Remote Similarity	NPD6101	Approved
0.6579	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6518	Remote Similarity	NPD6008	Approved
0.6476	Remote Similarity	NPD6411	Approved
0.646	Remote Similarity	NPD5697	Approved
0.6452	Remote Similarity	NPD8074	Phase 3
0.6444	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6436	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD6399	Phase 3
0.6404	Remote Similarity	NPD6881	Approved
0.6404	Remote Similarity	NPD6899	Approved
0.6396	Remote Similarity	NPD7632	Discontinued
0.6379	Remote Similarity	NPD6650	Approved
0.6379	Remote Similarity	NPD6649	Approved
0.6371	Remote Similarity	NPD8273	Phase 1
0.6371	Remote Similarity	NPD7507	Approved
0.6348	Remote Similarity	NPD6013	Approved
0.6348	Remote Similarity	NPD6014	Approved
0.6348	Remote Similarity	NPD6012	Approved
0.633	Remote Similarity	NPD6083	Phase 2
0.633	Remote Similarity	NPD6084	Phase 2
0.6316	Remote Similarity	NPD5954	Clinical (unspecified phase)
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
0.629	Remote Similarity	NPD7492	Approved
0.6286	Remote Similarity	NPD5370	Suspended
0.6275	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD5696	Approved
0.6271	Remote Similarity	NPD4632	Approved
0.6261	Remote Similarity	NPD7320	Approved
0.6261	Remote Similarity	NPD6011	Approved
0.626	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5211	Phase 2
0.624	Remote Similarity	NPD6616	Approved
0.6239	Remote Similarity	NPD6847	Approved
0.6239	Remote Similarity	NPD8130	Phase 1
0.6239	Remote Similarity	NPD6617	Approved
0.6239	Remote Similarity	NPD6869	Approved
0.623	Remote Similarity	NPD6054	Approved
0.623	Remote Similarity	NPD6319	Approved
0.6228	Remote Similarity	NPD6675	Approved
0.6228	Remote Similarity	NPD5739	Approved
0.6228	Remote Similarity	NPD6402	Approved
0.6228	Remote Similarity	NPD7128	Approved
0.6224	Remote Similarity	NPD4756	Discovery
0.622	Remote Similarity	NPD7319	Approved
0.621	Remote Similarity	NPD7642	Approved
0.6207	Remote Similarity	NPD6372	Approved
0.6207	Remote Similarity	NPD6373	Approved
0.6195	Remote Similarity	NPD6647	Phase 2
0.619	Remote Similarity	NPD7078	Approved
0.6186	Remote Similarity	NPD6882	Approved
0.6186	Remote Similarity	NPD8039	Approved
0.6186	Remote Similarity	NPD8297	Approved
0.6182	Remote Similarity	NPD7902	Approved
0.6179	Remote Similarity	NPD6015	Approved
0.6179	Remote Similarity	NPD6016	Approved
0.6176	Remote Similarity	NPD6110	Phase 1
0.6176	Remote Similarity	NPD6695	Phase 3
0.6174	Remote Similarity	NPD5701	Approved
0.6174	Remote Similarity	NPD6412	Phase 2
0.6172	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6168	Remote Similarity	NPD5281	Approved
0.6168	Remote Similarity	NPD5284	Approved
0.6168	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD4519	Discontinued
0.6154	Remote Similarity	NPD4623	Approved
0.6147	Remote Similarity	NPD4629	Approved
0.6147	Remote Similarity	NPD5210	Approved
0.6142	Remote Similarity	NPD7736	Approved
0.614	Remote Similarity	NPD5141	Approved
0.6129	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD6370	Approved
0.6129	Remote Similarity	NPD5988	Approved
0.6124	Remote Similarity	NPD7260	Phase 2
0.6121	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6116	Remote Similarity	NPD6009	Approved
0.608	Remote Similarity	NPD7830	Approved
0.608	Remote Similarity	NPD7829	Approved
0.6075	Remote Similarity	NPD5207	Approved
0.6071	Remote Similarity	NPD5285	Approved
0.6071	Remote Similarity	NPD5286	Approved
0.6071	Remote Similarity	NPD4696	Approved
0.6066	Remote Similarity	NPD7327	Approved
0.6066	Remote Similarity	NPD7328	Approved
0.6066	Remote Similarity	NPD7641	Discontinued
0.6055	Remote Similarity	NPD7748	Approved
0.6048	Remote Similarity	NPD8033	Approved
0.6048	Remote Similarity	NPD7503	Approved
0.6048	Remote Similarity	NPD5983	Phase 2
0.6048	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.604	Remote Similarity	NPD7332	Phase 2
0.6038	Remote Similarity	NPD6903	Approved
0.6019	Remote Similarity	NPD7515	Phase 2
0.6019	Remote Similarity	NPD5693	Phase 1
0.6017	Remote Similarity	NPD6421	Discontinued
0.6016	Remote Similarity	NPD7516	Approved
0.6	Remote Similarity	NPD7521	Approved
0.6	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6	Remote Similarity	NPD5330	Approved
0.6	Remote Similarity	NPD3618	Phase 1
0.6	Remote Similarity	NPD7146	Approved
0.6	Remote Similarity	NPD6684	Approved
0.6	Remote Similarity	NPD7334	Approved
0.6	Remote Similarity	NPD6409	Approved
0.5984	Remote Similarity	NPD7500	Approved
0.5984	Remote Similarity	NPD8451	Approved
0.5981	Remote Similarity	NPD4753	Phase 2
0.5968	Remote Similarity	NPD8294	Approved
0.5968	Remote Similarity	NPD8377	Approved
0.5968	Remote Similarity	NPD6059	Approved
0.5966	Remote Similarity	NPD2204	Approved
0.5965	Remote Similarity	NPD5225	Approved
0.5965	Remote Similarity	NPD4633	Approved
0.5965	Remote Similarity	NPD5224	Approved
0.5965	Remote Similarity	NPD5226	Approved
0.5962	Remote Similarity	NPD3133	Approved
0.5962	Remote Similarity	NPD3666	Approved
0.5962	Remote Similarity	NPD3665	Phase 1
0.5954	Remote Similarity	NPD6845	Suspended
0.5952	Remote Similarity	NPD7604	Phase 2
0.5943	Remote Similarity	NPD7524	Approved
0.5943	Remote Similarity	NPD7750	Discontinued
0.5938	Remote Similarity	NPD8448	Approved
0.5938	Remote Similarity	NPD8293	Discontinued
0.5922	Remote Similarity	NPD3667	Approved
0.5922	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.592	Remote Similarity	NPD8296	Approved
0.592	Remote Similarity	NPD8335	Approved
0.592	Remote Similarity	NPD8378	Approved
0.592	Remote Similarity	NPD8379	Approved
0.592	Remote Similarity	NPD8380	Approved
0.5913	Remote Similarity	NPD5174	Approved
0.5913	Remote Similarity	NPD5175	Approved
0.5909	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD7900	Approved
0.5906	Remote Similarity	NPD8341	Approved
0.5906	Remote Similarity	NPD8340	Approved

Structure

CID304886 OpenBabel06191716112D 26 28 0 0 1 0 0 0 0 0999 V2000 -2.1829 -3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 -2.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 0.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -5.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -5.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 -2.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -4.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 -2.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -1.0174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7971 -2.4703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7110 -0.4175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5903 -4.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 0.5288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3620 -6.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -4.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 1.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 -3.2704 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 1 10 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 13 5 1 6 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 6 0 0 0 15 12 1 6 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 6 0 0 0 17 26 1 1 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 4 1 6 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11245337
ChEMBL	CHEMBL463969
ZINC

Physicochemical Properties

Molecular Weight:	360.16
ALogP:	0.6877
MLogP:	3
XLogP:	0.419
# Rotatable Bonds:	8
Polar Surface Area:	93.06
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	26

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