NPASS Natural Product

Natural Product: NPC284707

Natural Product ID:	NPC284707
Common Name:	Podolactone E
IUPAC Name:
Synonyms:	Podolactone E
Molecular Formula:	C18H18O6
Standard InCHIKey:	GYGGJZCRRDXTBB-XCDMZMAZSA-N
Standard InCHI:	InChI=1S/C18H18O6/c1-4-9-7-5-10-13-17(2,8(7)6-11(19)22-9)15-12(24-15)14(20)18(13,3)16(21)23-10/h4-6,9-10,12-15,20H,1H2,2-3H3/t9-,10-,12+,13-,14+,15+,17-,18-/m1/s1
Canonical SMILES:	C=C[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3([C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O)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
NPO32568	ileostylus micranthus	Species	Loranthaceae	Eukaryota				PMID[1800635]

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
NPT168	Cell Line	P388	Mus musculus	IC50	<	0.01	ug/ml	16413779

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 NPC284707 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	168
0.1-0.2	721
0.2-0.3	2353
0.3-0.4	4075
0.4-0.5	6056
0.5-0.6	9718
0.6-0.7	5041
0.7-0.8	2420
0.8-0.85	281
0.85-0.9	43
0.9-0.95	10
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9907	High Similarity	NPC98249
0.9907	High Similarity	NPC53396
0.9545	High Similarity	NPC469684
0.9369	High Similarity	NPC478204
0.9286	High Similarity	NPC478205
0.9286	High Similarity	NPC108581
0.9286	High Similarity	NPC478206
0.9196	High Similarity	NPC58662
0.9099	High Similarity	NPC478212
0.9091	High Similarity	NPC469655
0.9091	High Similarity	NPC474846
0.9091	High Similarity	NPC469656
0.9083	High Similarity	NPC469370
0.8981	High Similarity	NPC469607
0.8929	High Similarity	NPC475966
0.8898	High Similarity	NPC293112
0.8889	High Similarity	NPC11895
0.886	High Similarity	NPC13713
0.8829	High Similarity	NPC478209
0.8814	High Similarity	NPC81736
0.8814	High Similarity	NPC172154
0.8803	High Similarity	NPC170538
0.875	High Similarity	NPC100329
0.875	High Similarity	NPC247031
0.875	High Similarity	NPC97939
0.875	High Similarity	NPC188738
0.875	High Similarity	NPC132790
0.8739	High Similarity	NPC473635
0.8739	High Similarity	NPC478210
0.8729	High Similarity	NPC469789
0.8727	High Similarity	NPC180744
0.8707	High Similarity	NPC470186
0.8704	High Similarity	NPC469606
0.8704	High Similarity	NPC31058
0.8704	High Similarity	NPC273005
0.8673	High Similarity	NPC476801
0.8673	High Similarity	NPC269530
0.8661	High Similarity	NPC478211
0.8661	High Similarity	NPC253906
0.8655	High Similarity	NPC8369
0.8632	High Similarity	NPC475003
0.8609	High Similarity	NPC477509
0.8596	High Similarity	NPC469463
0.8596	High Similarity	NPC469454
0.8596	High Similarity	NPC471204
0.8596	High Similarity	NPC469496
0.8584	High Similarity	NPC179798
0.8584	High Similarity	NPC304180
0.8583	High Similarity	NPC198209
0.8571	High Similarity	NPC67251
0.8559	High Similarity	NPC67569
0.8522	High Similarity	NPC73314
0.8522	High Similarity	NPC117712
0.8512	High Similarity	NPC476008
0.8509	High Similarity	NPC472002
0.85	High Similarity	NPC24651
0.8496	Intermediate Similarity	NPC210005
0.8496	Intermediate Similarity	NPC5103
0.8487	Intermediate Similarity	NPC312833
0.8487	Intermediate Similarity	NPC470265
0.8487	Intermediate Similarity	NPC23786
0.8475	Intermediate Similarity	NPC268530
0.8475	Intermediate Similarity	NPC251226
0.8475	Intermediate Similarity	NPC154491
0.8468	Intermediate Similarity	NPC102352
0.8468	Intermediate Similarity	NPC478208
0.8455	Intermediate Similarity	NPC159533
0.8448	Intermediate Similarity	NPC478216
0.8448	Intermediate Similarity	NPC207217
0.8448	Intermediate Similarity	NPC179626
0.8448	Intermediate Similarity	NPC270478
0.8435	Intermediate Similarity	NPC477126
0.8435	Intermediate Similarity	NPC56448
0.843	Intermediate Similarity	NPC181999
0.843	Intermediate Similarity	NPC477745
0.8417	Intermediate Similarity	NPC105926
0.8417	Intermediate Similarity	NPC265557
0.8417	Intermediate Similarity	NPC18945
0.8417	Intermediate Similarity	NPC91693
0.8403	Intermediate Similarity	NPC477046
0.8403	Intermediate Similarity	NPC159456
0.8403	Intermediate Similarity	NPC4021
0.8403	Intermediate Similarity	NPC102822
0.8393	Intermediate Similarity	NPC230541
0.8393	Intermediate Similarity	NPC144854
0.8393	Intermediate Similarity	NPC3316
0.839	Intermediate Similarity	NPC473636
0.839	Intermediate Similarity	NPC42673
0.839	Intermediate Similarity	NPC77689
0.8378	Intermediate Similarity	NPC296950
0.8378	Intermediate Similarity	NPC146731
0.8376	Intermediate Similarity	NPC122033
0.8376	Intermediate Similarity	NPC473968
0.8376	Intermediate Similarity	NPC474654
0.8376	Intermediate Similarity	NPC470775
0.8376	Intermediate Similarity	NPC287343
0.8376	Intermediate Similarity	NPC474518
0.8376	Intermediate Similarity	NPC134430
0.8376	Intermediate Similarity	NPC176513
0.8376	Intermediate Similarity	NPC473590
0.8376	Intermediate Similarity	NPC470854
0.8376	Intermediate Similarity	NPC97908
0.8364	Intermediate Similarity	NPC295791
0.8364	Intermediate Similarity	NPC235369
0.8348	Intermediate Similarity	NPC222834
0.8348	Intermediate Similarity	NPC42658
0.8347	Intermediate Similarity	NPC476729
0.8333	Intermediate Similarity	NPC472214
0.8333	Intermediate Similarity	NPC472215
0.8333	Intermediate Similarity	NPC269642
0.8319	Intermediate Similarity	NPC154608
0.8319	Intermediate Similarity	NPC192813
0.8319	Intermediate Similarity	NPC89171
0.8319	Intermediate Similarity	NPC277017
0.8319	Intermediate Similarity	NPC275539
0.8319	Intermediate Similarity	NPC475885
0.8319	Intermediate Similarity	NPC189075
0.8319	Intermediate Similarity	NPC476802
0.8305	Intermediate Similarity	NPC50774
0.8305	Intermediate Similarity	NPC470776
0.8305	Intermediate Similarity	NPC251310
0.8305	Intermediate Similarity	NPC106644
0.8305	Intermediate Similarity	NPC186525
0.8305	Intermediate Similarity	NPC17772
0.8305	Intermediate Similarity	NPC709
0.8304	Intermediate Similarity	NPC477125
0.8288	Intermediate Similarity	NPC23584
0.8279	Intermediate Similarity	NPC225049
0.8279	Intermediate Similarity	NPC471939
0.8276	Intermediate Similarity	NPC25909
0.8276	Intermediate Similarity	NPC49451
0.8273	Intermediate Similarity	NPC469657
0.8273	Intermediate Similarity	NPC244456
0.8273	Intermediate Similarity	NPC308824
0.8261	Intermediate Similarity	NPC317107
0.8261	Intermediate Similarity	NPC474229
0.8257	Intermediate Similarity	NPC216478
0.825	Intermediate Similarity	NPC46570
0.825	Intermediate Similarity	NPC470779
0.8246	Intermediate Similarity	NPC299590
0.8246	Intermediate Similarity	NPC141350
0.8246	Intermediate Similarity	NPC474243
0.8246	Intermediate Similarity	NPC143706
0.8246	Intermediate Similarity	NPC472534
0.8235	Intermediate Similarity	NPC475775
0.8235	Intermediate Similarity	NPC475520
0.8235	Intermediate Similarity	NPC305260
0.8235	Intermediate Similarity	NPC476529
0.8235	Intermediate Similarity	NPC211093
0.8235	Intermediate Similarity	NPC230513
0.8235	Intermediate Similarity	NPC236918
0.8235	Intermediate Similarity	NPC475041
0.8235	Intermediate Similarity	NPC473839
0.8235	Intermediate Similarity	NPC156745
0.8235	Intermediate Similarity	NPC270850
0.823	Intermediate Similarity	NPC67321
0.823	Intermediate Similarity	NPC110496
0.823	Intermediate Similarity	NPC187435
0.8226	Intermediate Similarity	NPC231529
0.8226	Intermediate Similarity	NPC473593
0.822	Intermediate Similarity	NPC23046
0.822	Intermediate Similarity	NPC183580
0.822	Intermediate Similarity	NPC20302
0.822	Intermediate Similarity	NPC286528
0.822	Intermediate Similarity	NPC476713
0.822	Intermediate Similarity	NPC470492
0.822	Intermediate Similarity	NPC167606
0.822	Intermediate Similarity	NPC312824
0.822	Intermediate Similarity	NPC284068
0.822	Intermediate Similarity	NPC475809
0.822	Intermediate Similarity	NPC140055
0.822	Intermediate Similarity	NPC470493
0.822	Intermediate Similarity	NPC476712
0.8214	Intermediate Similarity	NPC258532
0.8211	Intermediate Similarity	NPC471940
0.8205	Intermediate Similarity	NPC238667
0.8198	Intermediate Similarity	NPC11956
0.8198	Intermediate Similarity	NPC164551
0.8197	Intermediate Similarity	NPC469790
0.8197	Intermediate Similarity	NPC8374
0.8197	Intermediate Similarity	NPC470922
0.819	Intermediate Similarity	NPC473877
0.819	Intermediate Similarity	NPC277769
0.819	Intermediate Similarity	NPC317687
0.819	Intermediate Similarity	NPC474516
0.8182	Intermediate Similarity	NPC107493
0.8182	Intermediate Similarity	NPC474012
0.8182	Intermediate Similarity	NPC476299
0.8182	Intermediate Similarity	NPC47024
0.8174	Intermediate Similarity	NPC286880
0.8174	Intermediate Similarity	NPC119550
0.8174	Intermediate Similarity	NPC474567
0.8174	Intermediate Similarity	NPC235014
0.8167	Intermediate Similarity	NPC472759
0.8167	Intermediate Similarity	NPC474370
0.8167	Intermediate Similarity	NPC476961
0.8167	Intermediate Similarity	NPC107338
0.8167	Intermediate Similarity	NPC143755
0.8167	Intermediate Similarity	NPC109607
0.8167	Intermediate Similarity	NPC112038

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC284707 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	172
0.1-0.2	1070
0.2-0.3	3129
0.3-0.4	2932
0.4-0.5	1122
0.5-0.6	478
0.6-0.7	188
0.7-0.8	67
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8246	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.822	Intermediate Similarity	NPD7115	Discovery
0.8017	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.7928	Intermediate Similarity	NPD4225	Approved
0.7845	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD8513	Phase 3
0.7759	Intermediate Similarity	NPD5954	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD8517	Approved
0.7661	Intermediate Similarity	NPD8516	Approved
0.7661	Intermediate Similarity	NPD8515	Approved
0.7581	Intermediate Similarity	NPD6319	Approved
0.7521	Intermediate Similarity	NPD6008	Approved
0.7519	Intermediate Similarity	NPD7319	Approved
0.7478	Intermediate Similarity	NPD5344	Discontinued
0.7477	Intermediate Similarity	NPD5779	Approved
0.7477	Intermediate Similarity	NPD5778	Approved
0.7456	Intermediate Similarity	NPD7638	Approved
0.7395	Intermediate Similarity	NPD6686	Approved
0.7391	Intermediate Similarity	NPD6648	Approved
0.7391	Intermediate Similarity	NPD7639	Approved
0.7391	Intermediate Similarity	NPD7640	Approved
0.7387	Intermediate Similarity	NPD6411	Approved
0.7377	Intermediate Similarity	NPD4632	Approved
0.7364	Intermediate Similarity	NPD8074	Phase 3
0.7344	Intermediate Similarity	NPD7492	Approved
0.7302	Intermediate Similarity	NPD6054	Approved
0.7297	Intermediate Similarity	NPD6698	Approved
0.7297	Intermediate Similarity	NPD46	Approved
0.7287	Intermediate Similarity	NPD7507	Approved
0.7287	Intermediate Similarity	NPD6616	Approved
0.7266	Intermediate Similarity	NPD8328	Phase 3
0.7244	Intermediate Similarity	NPD6016	Approved
0.7244	Intermediate Similarity	NPD6015	Approved
0.7232	Intermediate Similarity	NPD7983	Approved
0.7231	Intermediate Similarity	NPD7078	Approved
0.7207	Intermediate Similarity	NPD6101	Approved
0.7207	Intermediate Similarity	NPD5764	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD6370	Approved
0.7188	Intermediate Similarity	NPD5988	Approved
0.7176	Intermediate Similarity	NPD7736	Approved
0.7167	Intermediate Similarity	NPD5697	Approved
0.7165	Intermediate Similarity	NPD6059	Approved
0.7154	Intermediate Similarity	NPD6053	Discontinued
0.7154	Intermediate Similarity	NPD8297	Approved
0.7143	Intermediate Similarity	NPD7838	Discovery
0.7131	Intermediate Similarity	NPD4634	Approved
0.7131	Intermediate Similarity	NPD6371	Approved
0.7109	Intermediate Similarity	NPD7503	Approved
0.7109	Intermediate Similarity	NPD6921	Approved
0.7107	Intermediate Similarity	NPD6881	Approved
0.7107	Intermediate Similarity	NPD6899	Approved
0.7099	Intermediate Similarity	NPD8293	Discontinued
0.7083	Intermediate Similarity	NPD6402	Approved
0.7083	Intermediate Similarity	NPD5739	Approved
0.7083	Intermediate Similarity	NPD7128	Approved
0.7083	Intermediate Similarity	NPD6675	Approved
0.7073	Intermediate Similarity	NPD6650	Approved
0.7073	Intermediate Similarity	NPD6649	Approved
0.7063	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6009	Approved
0.7049	Intermediate Similarity	NPD6372	Approved
0.7049	Intermediate Similarity	NPD6014	Approved
0.7049	Intermediate Similarity	NPD6012	Approved
0.7049	Intermediate Similarity	NPD6013	Approved
0.7049	Intermediate Similarity	NPD6373	Approved
0.7025	Intermediate Similarity	NPD5701	Approved
0.7015	Intermediate Similarity	NPD7260	Phase 2
0.7	Intermediate Similarity	NPD7604	Phase 2
0.7	Intermediate Similarity	NPD1694	Approved
0.6992	Remote Similarity	NPD7102	Approved
0.6992	Remote Similarity	NPD6883	Approved
0.6992	Remote Similarity	NPD7290	Approved
0.6977	Remote Similarity	NPD5983	Phase 2
0.6967	Remote Similarity	NPD6011	Approved
0.6967	Remote Similarity	NPD7320	Approved
0.6953	Remote Similarity	NPD7516	Approved
0.6935	Remote Similarity	NPD6617	Approved
0.6935	Remote Similarity	NPD6869	Approved
0.6935	Remote Similarity	NPD6847	Approved
0.6935	Remote Similarity	NPD8130	Phase 1
0.693	Remote Similarity	NPD7637	Suspended
0.6923	Remote Similarity	NPD7902	Approved
0.6911	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD6412	Phase 2
0.6885	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.688	Remote Similarity	NPD6882	Approved
0.6875	Remote Similarity	NPD7328	Approved
0.6875	Remote Similarity	NPD7327	Approved
0.687	Remote Similarity	NPD6399	Phase 3
0.6833	Remote Similarity	NPD5211	Phase 2
0.6833	Remote Similarity	NPD7632	Discontinued
0.681	Remote Similarity	NPD7748	Approved
0.6807	Remote Similarity	NPD5286	Approved
0.6807	Remote Similarity	NPD4696	Approved
0.6807	Remote Similarity	NPD5285	Approved
0.68	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD3618	Phase 1
0.6783	Remote Similarity	NPD7515	Phase 2
0.6783	Remote Similarity	NPD6079	Approved
0.678	Remote Similarity	NPD4755	Approved
0.6767	Remote Similarity	NPD6336	Discontinued
0.6754	Remote Similarity	NPD5328	Approved
0.6721	Remote Similarity	NPD5141	Approved
0.6718	Remote Similarity	NPD8335	Approved
0.6718	Remote Similarity	NPD8380	Approved
0.6718	Remote Similarity	NPD8378	Approved
0.6718	Remote Similarity	NPD8296	Approved
0.6718	Remote Similarity	NPD8379	Approved
0.6718	Remote Similarity	NPD8033	Approved
0.6715	Remote Similarity	NPD6845	Suspended
0.6696	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6695	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6695	Remote Similarity	NPD4697	Phase 3
0.6695	Remote Similarity	NPD5222	Approved
0.6695	Remote Similarity	NPD5221	Approved
0.6694	Remote Similarity	NPD5225	Approved
0.6694	Remote Similarity	NPD5224	Approved
0.6694	Remote Similarity	NPD5226	Approved
0.6694	Remote Similarity	NPD4633	Approved
0.6667	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6033	Approved
0.6667	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4700	Approved
0.6667	Remote Similarity	NPD5282	Discontinued
0.6667	Remote Similarity	NPD7900	Approved
0.6641	Remote Similarity	NPD8377	Approved
0.6641	Remote Similarity	NPD8294	Approved
0.6639	Remote Similarity	NPD5173	Approved
0.6639	Remote Similarity	NPD5174	Approved
0.6639	Remote Similarity	NPD5175	Approved
0.6638	Remote Similarity	NPD5284	Approved
0.6638	Remote Similarity	NPD5281	Approved
0.6617	Remote Similarity	NPD7829	Approved
0.6617	Remote Similarity	NPD7830	Approved
0.6612	Remote Similarity	NPD5223	Approved
0.6591	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD6274	Approved
0.6583	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD3573	Approved
0.6577	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6565	Remote Similarity	NPD7101	Approved
0.6565	Remote Similarity	NPD7100	Approved
0.6562	Remote Similarity	NPD8133	Approved
0.6552	Remote Similarity	NPD5785	Approved
0.6538	Remote Similarity	NPD6317	Approved
0.6525	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.65	Remote Similarity	NPD6083	Phase 2
0.65	Remote Similarity	NPD6084	Phase 2
0.6489	Remote Similarity	NPD6313	Approved
0.6489	Remote Similarity	NPD6314	Approved
0.6489	Remote Similarity	NPD6335	Approved
0.6475	Remote Similarity	NPD1700	Approved
0.6471	Remote Similarity	NPD5695	Phase 3
0.6471	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6462	Remote Similarity	NPD6868	Approved
0.6446	Remote Similarity	NPD5696	Approved
0.6441	Remote Similarity	NPD4202	Approved
0.6435	Remote Similarity	NPD7524	Approved
0.6429	Remote Similarity	NPD4729	Approved
0.6429	Remote Similarity	NPD4730	Approved
0.6429	Remote Similarity	NPD3667	Approved
0.6417	Remote Similarity	NPD7839	Suspended
0.641	Remote Similarity	NPD5207	Approved
0.64	Remote Similarity	NPD4767	Approved
0.64	Remote Similarity	NPD4768	Approved
0.6371	Remote Similarity	NPD4754	Approved
0.637	Remote Similarity	NPD6067	Discontinued
0.6356	Remote Similarity	NPD8035	Phase 2
0.6356	Remote Similarity	NPD8034	Phase 2
0.6348	Remote Similarity	NPD5279	Phase 3
0.6348	Remote Similarity	NPD7146	Approved
0.6348	Remote Similarity	NPD6684	Approved
0.6348	Remote Similarity	NPD7334	Approved
0.6348	Remote Similarity	NPD5330	Approved
0.6348	Remote Similarity	NPD6409	Approved
0.6348	Remote Similarity	NPD7521	Approved
0.6348	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6343	Remote Similarity	NPD6909	Approved
0.6343	Remote Similarity	NPD6908	Approved
0.6341	Remote Similarity	NPD4159	Approved
0.6328	Remote Similarity	NPD5247	Approved
0.6328	Remote Similarity	NPD5248	Approved
0.6328	Remote Similarity	NPD5250	Approved
0.6328	Remote Similarity	NPD5251	Approved
0.6328	Remote Similarity	NPD5249	Phase 3
0.6325	Remote Similarity	NPD1695	Approved
0.6316	Remote Similarity	NPD3665	Phase 1
0.6316	Remote Similarity	NPD4786	Approved
0.6316	Remote Similarity	NPD3133	Approved
0.6316	Remote Similarity	NPD3666	Approved
0.6299	Remote Similarity	NPD5128	Approved
0.6287	Remote Similarity	NPD8407	Phase 2
0.6283	Remote Similarity	NPD5209	Approved
0.6279	Remote Similarity	NPD5217	Approved
0.6279	Remote Similarity	NPD5215	Approved
0.6279	Remote Similarity	NPD5216	Approved
0.6277	Remote Similarity	NPD8451	Approved
0.625	Remote Similarity	NPD7642	Approved
0.625	Remote Similarity	NPD6333	Approved

Structure

NPC284707 OpenBabel07101719512D 24 28 0 0 1 0 0 0 0 0999 V2000 3.6628 1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 -1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 0.3555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9892 -0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -3.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2024 -1.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3364 -2.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -1.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9306 -1.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 -3.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 0.0812 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 2.0685 -3.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 17 1 0 0 0 0 9 4 1 1 0 0 0 9 22 1 0 0 0 0 10 5 1 6 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 19 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 1 0 0 0 13 17 1 6 0 0 0 13 18 1 0 0 0 0 14 18 1 6 0 0 0 14 20 1 0 0 0 0 15 17 1 1 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 2 1 6 0 0 0 18 3 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44576053
ChEMBL	CHEMBL521309
ZINC

Physicochemical Properties

Molecular Weight:	330.11
ALogP:	0.5101
MLogP:	2.78
XLogP:	-0.366
# Rotatable Bonds:	4
Polar Surface Area:	85.36
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	24

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