NPASS Natural Product

Natural Product: NPC74559

Natural Product ID:	NPC74559
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C23H24O9
Standard InCHIKey:	XMGJLGOKKNELQY-QBXAIUQQSA-N
Standard InCHI:	InChI=1S/C23H24O9/c1-22(2)21(26)18(24)17-12(32-22)6-5-10-19(17)31-16-9-30-13-8-15(29-4)14(28-3)7-11(13)23(16,27)20(10)25/h5-8,16,18,21,24,26-27H,9H2,1-4H3/t16-,18+,21-,23-/m1/s1
Canonical SMILES:	COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1c(cc2)OC([C@@H]([C@H]1O)O)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO3890	Scopolia japonica	Species	Solanaceae	Eukaryota	UNPD*
NPO32669	derris malaccensis plain	Species	Fabaceae	Eukaryota	PMID[11975515]
NPO5368	Achillea cretica	Species	Asteraceae	Eukaryota	UNPD*
NPO6147	Eupatorium riparium	Species	Asteraceae	Eukaryota	UNPD*
NPO12750	Cordia americana	Species	Cordiaceae	Eukaryota	UNPD*
NPO2671	Pedicularis semitorta	Species	Orobanchaceae	Eukaryota	UNPD*
NPO5753	Glycosmis montana	Species	Rutaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT451	Organism	Helicobacter pylori	Helicobacter pylori	MIC	>	88	ug/ml	11975515

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 NPC74559 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	355
0.1-0.2	1251
0.2-0.3	2544
0.3-0.4	5908
0.4-0.5	6724
0.5-0.6	3269
0.6-0.7	3515
0.7-0.8	4185
0.8-0.85	1846
0.85-0.9	1124
0.9-0.95	160
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9812	High Similarity	NPC326877
0.9752	High Similarity	NPC103307
0.975	High Similarity	NPC8965
0.9691	High Similarity	NPC121333
0.9689	High Similarity	NPC242395
0.9689	High Similarity	NPC177480
0.9568	High Similarity	NPC152477
0.9503	High Similarity	NPC234052
0.9383	High Similarity	NPC224280
0.9383	High Similarity	NPC62261
0.9379	High Similarity	NPC220912
0.9341	High Similarity	NPC67302
0.9325	High Similarity	NPC128293
0.9325	High Similarity	NPC471213
0.9325	High Similarity	NPC173292
0.9325	High Similarity	NPC120593
0.9321	High Similarity	NPC41301
0.9317	High Similarity	NPC228383
0.9281	High Similarity	NPC156635
0.9268	High Similarity	NPC117854
0.9268	High Similarity	NPC6588
0.9268	High Similarity	NPC14662
0.9268	High Similarity	NPC477154
0.9264	High Similarity	NPC50960
0.9259	High Similarity	NPC52204
0.9259	High Similarity	NPC474034
0.9259	High Similarity	NPC474033
0.9255	High Similarity	NPC471976
0.9202	High Similarity	NPC146134
0.9202	High Similarity	NPC472625
0.9198	High Similarity	NPC308992
0.9198	High Similarity	NPC471499
0.9198	High Similarity	NPC173137
0.9198	High Similarity	NPC134783
0.9198	High Similarity	NPC3629
0.9198	High Similarity	NPC472632
0.9198	High Similarity	NPC165549
0.9193	High Similarity	NPC152904
0.9193	High Similarity	NPC473990
0.9187	High Similarity	NPC303255
0.9187	High Similarity	NPC146636
0.9176	High Similarity	NPC473883
0.9172	High Similarity	NPC185275
0.9157	High Similarity	NPC472276
0.9152	High Similarity	NPC260266
0.9152	High Similarity	NPC158761
0.9152	High Similarity	NPC295082
0.9152	High Similarity	NPC243877
0.9152	High Similarity	NPC150131
0.9146	High Similarity	NPC470457
0.9146	High Similarity	NPC72787
0.9146	High Similarity	NPC36
0.9146	High Similarity	NPC36916
0.9146	High Similarity	NPC125039
0.9146	High Similarity	NPC58223
0.9146	High Similarity	NPC7154
0.9146	High Similarity	NPC7688
0.9141	High Similarity	NPC472448
0.9141	High Similarity	NPC261470
0.9141	High Similarity	NPC83922
0.9136	High Similarity	NPC470326
0.9136	High Similarity	NPC287328
0.9136	High Similarity	NPC174953
0.9136	High Similarity	NPC475784
0.9136	High Similarity	NPC282009
0.9136	High Similarity	NPC263449
0.9112	High Similarity	NPC265380
0.9107	High Similarity	NPC108202
0.9102	High Similarity	NPC212038
0.9102	High Similarity	NPC257667
0.9102	High Similarity	NPC472454
0.9102	High Similarity	NPC156977
0.9102	High Similarity	NPC267254
0.9102	High Similarity	NPC289396
0.9102	High Similarity	NPC271848
0.9102	High Similarity	NPC186847
0.9102	High Similarity	NPC81332
0.9102	High Similarity	NPC262580
0.9091	High Similarity	NPC477517
0.9091	High Similarity	NPC119589
0.9091	High Similarity	NPC472449
0.9085	High Similarity	NPC273959
0.9085	High Similarity	NPC306321
0.9085	High Similarity	NPC470459
0.9085	High Similarity	NPC303460
0.9085	High Similarity	NPC152659
0.9085	High Similarity	NPC236521
0.9085	High Similarity	NPC124038
0.9085	High Similarity	NPC248638
0.908	High Similarity	NPC471212
0.908	High Similarity	NPC26326
0.908	High Similarity	NPC40037
0.908	High Similarity	NPC167678
0.908	High Similarity	NPC29876
0.908	High Similarity	NPC471210
0.908	High Similarity	NPC471211
0.908	High Similarity	NPC289771
0.908	High Similarity	NPC472634
0.908	High Similarity	NPC474038
0.908	High Similarity	NPC266314
0.9074	High Similarity	NPC22192
0.9074	High Similarity	NPC55738
0.9074	High Similarity	NPC250214
0.9074	High Similarity	NPC187792
0.9074	High Similarity	NPC95936
0.9068	High Similarity	NPC470600
0.9059	High Similarity	NPC324742
0.9048	High Similarity	NPC51774
0.9048	High Similarity	NPC236191
0.9048	High Similarity	NPC239549
0.9042	High Similarity	NPC102277
0.9042	High Similarity	NPC293004
0.9042	High Similarity	NPC194483
0.9042	High Similarity	NPC279209
0.9042	High Similarity	NPC44558
0.9042	High Similarity	NPC474434
0.9036	High Similarity	NPC470456
0.9036	High Similarity	NPC474024
0.9036	High Similarity	NPC93099
0.903	High Similarity	NPC239752
0.903	High Similarity	NPC472450
0.903	High Similarity	NPC275780
0.903	High Similarity	NPC293319
0.9024	High Similarity	NPC25152
0.9024	High Similarity	NPC474150
0.9024	High Similarity	NPC229632
0.9024	High Similarity	NPC474162
0.9024	High Similarity	NPC472635
0.9024	High Similarity	NPC476247
0.9018	High Similarity	NPC476980
0.9018	High Similarity	NPC204290
0.9018	High Similarity	NPC118256
0.9018	High Similarity	NPC472630
0.9018	High Similarity	NPC298093
0.9018	High Similarity	NPC119209
0.9018	High Similarity	NPC472631
0.9018	High Similarity	NPC470183
0.9018	High Similarity	NPC192686
0.9012	High Similarity	NPC48208
0.9012	High Similarity	NPC291508
0.9012	High Similarity	NPC148710
0.9012	High Similarity	NPC210084
0.9012	High Similarity	NPC162869
0.9012	High Similarity	NPC284820
0.9012	High Similarity	NPC474055
0.9012	High Similarity	NPC476981
0.9012	High Similarity	NPC223787
0.9012	High Similarity	NPC262286
0.9012	High Similarity	NPC99597
0.9012	High Similarity	NPC36852
0.9012	High Similarity	NPC78225
0.9012	High Similarity	NPC52530
0.9012	High Similarity	NPC67876
0.9012	High Similarity	NPC475267
0.9012	High Similarity	NPC474836
0.9012	High Similarity	NPC78071
0.9012	High Similarity	NPC471209
0.9012	High Similarity	NPC181960
0.9012	High Similarity	NPC156057
0.9012	High Similarity	NPC473272
0.9012	High Similarity	NPC472598
0.9012	High Similarity	NPC27337
0.9012	High Similarity	NPC474208
0.9006	High Similarity	NPC37392
0.9006	High Similarity	NPC256925
0.9	High Similarity	NPC166201
0.9	High Similarity	NPC168584
0.9	High Similarity	NPC471789
0.8994	High Similarity	NPC102028
0.8994	High Similarity	NPC142996
0.8988	High Similarity	NPC475155
0.8988	High Similarity	NPC301683
0.8982	High Similarity	NPC61791
0.8982	High Similarity	NPC472381
0.8982	High Similarity	NPC288813
0.8982	High Similarity	NPC472383
0.8982	High Similarity	NPC210042
0.8982	High Similarity	NPC183036
0.8982	High Similarity	NPC95855
0.8976	High Similarity	NPC39091
0.8976	High Similarity	NPC170245
0.8976	High Similarity	NPC470462
0.897	High Similarity	NPC205265
0.897	High Similarity	NPC474240
0.897	High Similarity	NPC23298
0.897	High Similarity	NPC7483
0.897	High Similarity	NPC472281
0.897	High Similarity	NPC186686
0.897	High Similarity	NPC189473
0.8963	High Similarity	NPC198829
0.8963	High Similarity	NPC259456
0.8963	High Similarity	NPC61010
0.8963	High Similarity	NPC474239
0.8963	High Similarity	NPC474187
0.8963	High Similarity	NPC474186
0.8963	High Similarity	NPC142252
0.8963	High Similarity	NPC57715
0.8957	High Similarity	NPC204879
0.8957	High Similarity	NPC117418
0.8957	High Similarity	NPC53545

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC74559 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	345
0.1-0.2	900
0.2-0.3	1763
0.3-0.4	2637
0.4-0.5	1899
0.5-0.6	1004
0.6-0.7	430
0.7-0.8	137
0.8-0.85	25
0.85-0.9	17
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9146	High Similarity	NPD6168	Clinical (unspecified phase)
0.9146	High Similarity	NPD6166	Phase 2
0.9146	High Similarity	NPD6167	Clinical (unspecified phase)
0.9018	High Similarity	NPD5494	Approved
0.8827	High Similarity	NPD2393	Clinical (unspecified phase)
0.8817	High Similarity	NPD7074	Phase 3
0.8765	High Similarity	NPD1934	Approved
0.8712	High Similarity	NPD2801	Approved
0.8663	High Similarity	NPD7808	Phase 3
0.8663	High Similarity	NPD4338	Clinical (unspecified phase)
0.8655	High Similarity	NPD6797	Phase 2
0.8647	High Similarity	NPD7054	Approved
0.8642	High Similarity	NPD4380	Phase 2
0.8606	High Similarity	NPD3882	Suspended
0.8605	High Similarity	NPD7251	Discontinued
0.8596	High Similarity	NPD7472	Approved
0.8554	High Similarity	NPD7075	Discontinued
0.8545	High Similarity	NPD3817	Phase 2
0.8538	High Similarity	NPD5844	Phase 1
0.8538	High Similarity	NPD7804	Clinical (unspecified phase)
0.8537	High Similarity	NPD6801	Discontinued
0.8485	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.848	Intermediate Similarity	NPD3818	Discontinued
0.8439	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8434	Intermediate Similarity	NPD5402	Approved
0.8402	Intermediate Similarity	NPD6959	Discontinued
0.8383	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8282	Intermediate Similarity	NPD1512	Approved
0.8263	Intermediate Similarity	NPD7819	Suspended
0.8214	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8187	Intermediate Similarity	NPD1247	Approved
0.8177	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.816	Intermediate Similarity	NPD1511	Approved
0.8155	Intermediate Similarity	NPD1465	Phase 2
0.8144	Intermediate Similarity	NPD7411	Suspended
0.814	Intermediate Similarity	NPD6232	Discontinued
0.811	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8103	Intermediate Similarity	NPD7473	Discontinued
0.8075	Intermediate Similarity	NPD1549	Phase 2
0.8057	Intermediate Similarity	NPD3751	Discontinued
0.8049	Intermediate Similarity	NPD6799	Approved
0.8012	Intermediate Similarity	NPD5403	Approved
0.8012	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7989	Intermediate Similarity	NPD3926	Phase 2
0.7978	Intermediate Similarity	NPD6559	Discontinued
0.7976	Intermediate Similarity	NPD6599	Discontinued
0.795	Intermediate Similarity	NPD2796	Approved
0.7943	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD3787	Discontinued
0.7892	Intermediate Similarity	NPD5401	Approved
0.7872	Intermediate Similarity	NPD6778	Approved
0.7872	Intermediate Similarity	NPD6779	Approved
0.7872	Intermediate Similarity	NPD6781	Approved
0.7872	Intermediate Similarity	NPD6776	Approved
0.7872	Intermediate Similarity	NPD6782	Approved
0.7872	Intermediate Similarity	NPD6780	Approved
0.7872	Intermediate Similarity	NPD6777	Approved
0.7869	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD919	Approved
0.7802	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD1510	Phase 2
0.776	Intermediate Similarity	NPD8150	Discontinued
0.7749	Intermediate Similarity	NPD7435	Discontinued
0.7749	Intermediate Similarity	NPD7696	Phase 3
0.7749	Intermediate Similarity	NPD7697	Approved
0.7749	Intermediate Similarity	NPD7698	Approved
0.7692	Intermediate Similarity	NPD8313	Approved
0.7692	Intermediate Similarity	NPD8312	Approved
0.768	Intermediate Similarity	NPD7701	Phase 2
0.7663	Intermediate Similarity	NPD8434	Phase 2
0.7644	Intermediate Similarity	NPD7768	Phase 2
0.764	Intermediate Similarity	NPD1240	Approved
0.7622	Intermediate Similarity	NPD2935	Discontinued
0.7617	Intermediate Similarity	NPD7871	Phase 2
0.7617	Intermediate Similarity	NPD7870	Phase 2
0.7606	Intermediate Similarity	NPD6534	Approved
0.7606	Intermediate Similarity	NPD6535	Approved
0.7605	Intermediate Similarity	NPD6190	Approved
0.76	Intermediate Similarity	NPD3749	Approved
0.7592	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD2800	Approved
0.7579	Intermediate Similarity	NPD7700	Phase 2
0.7579	Intermediate Similarity	NPD7699	Phase 2
0.7563	Intermediate Similarity	NPD7783	Phase 2
0.7563	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD7228	Approved
0.7546	Intermediate Similarity	NPD1607	Approved
0.7545	Intermediate Similarity	NPD4628	Phase 3
0.7531	Intermediate Similarity	NPD1613	Approved
0.7531	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD943	Approved
0.7513	Intermediate Similarity	NPD7874	Approved
0.7513	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3226	Approved
0.7486	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD920	Approved
0.7475	Intermediate Similarity	NPD7801	Approved
0.7472	Intermediate Similarity	NPD7199	Phase 2
0.7471	Intermediate Similarity	NPD2533	Approved
0.7471	Intermediate Similarity	NPD37	Approved
0.7471	Intermediate Similarity	NPD2532	Approved
0.7471	Intermediate Similarity	NPD2534	Approved
0.7462	Intermediate Similarity	NPD8151	Discontinued
0.7443	Intermediate Similarity	NPD4966	Approved
0.7443	Intermediate Similarity	NPD4965	Approved
0.7443	Intermediate Similarity	NPD4967	Phase 2
0.7442	Intermediate Similarity	NPD1653	Approved
0.744	Intermediate Similarity	NPD3750	Approved
0.7435	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD6823	Phase 2
0.7391	Intermediate Similarity	NPD7685	Pre-registration
0.7378	Intermediate Similarity	NPD447	Suspended
0.7365	Intermediate Similarity	NPD2346	Discontinued
0.736	Intermediate Similarity	NPD6234	Discontinued
0.7349	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD2799	Discontinued
0.7347	Intermediate Similarity	NPD8319	Approved
0.7347	Intermediate Similarity	NPD8320	Phase 1
0.7346	Intermediate Similarity	NPD3027	Phase 3
0.7337	Intermediate Similarity	NPD5953	Discontinued
0.733	Intermediate Similarity	NPD8455	Phase 2
0.7322	Intermediate Similarity	NPD7286	Phase 2
0.7321	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD7390	Discontinued
0.7297	Intermediate Similarity	NPD7240	Approved
0.7284	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6844	Discontinued
0.7273	Intermediate Similarity	NPD230	Phase 1
0.7273	Intermediate Similarity	NPD7584	Approved
0.7267	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7258	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD3748	Approved
0.724	Intermediate Similarity	NPD4363	Phase 3
0.724	Intermediate Similarity	NPD4360	Phase 2
0.7229	Intermediate Similarity	NPD6651	Approved
0.7222	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD6100	Approved
0.7202	Intermediate Similarity	NPD1551	Phase 2
0.7202	Intermediate Similarity	NPD6099	Approved
0.72	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD2313	Discontinued
0.7195	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD1243	Approved
0.7169	Intermediate Similarity	NPD1933	Approved
0.7168	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7166	Intermediate Similarity	NPD7549	Discontinued
0.716	Intermediate Similarity	NPD2344	Approved
0.7158	Intermediate Similarity	NPD2403	Approved
0.7151	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD2424	Discontinued
0.711	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD5242	Approved
0.7102	Intermediate Similarity	NPD7458	Discontinued
0.7098	Intermediate Similarity	NPD6213	Phase 3
0.7098	Intermediate Similarity	NPD6212	Phase 3
0.7098	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7088	Intermediate Similarity	NPD8127	Discontinued
0.7073	Intermediate Similarity	NPD4908	Phase 1
0.7069	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD7907	Approved
0.7066	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD5124	Phase 1
0.7063	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7053	Intermediate Similarity	NPD4111	Phase 1
0.7053	Intermediate Similarity	NPD4665	Approved
0.705	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD5710	Approved
0.7049	Intermediate Similarity	NPD5711	Approved
0.7048	Intermediate Similarity	NPD6233	Phase 2
0.7041	Intermediate Similarity	NPD7033	Discontinued
0.7022	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD9494	Approved
0.7	Intermediate Similarity	NPD5353	Approved
0.6994	Remote Similarity	NPD2309	Approved
0.6988	Remote Similarity	NPD6798	Discontinued
0.6973	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6832	Phase 2
0.6968	Remote Similarity	NPD3823	Discontinued
0.6964	Remote Similarity	NPD6355	Discontinued
0.6959	Remote Similarity	NPD7266	Discontinued
0.6957	Remote Similarity	NPD7229	Phase 3
0.6944	Remote Similarity	NPD5761	Phase 2
0.6944	Remote Similarity	NPD5760	Phase 2
0.6935	Remote Similarity	NPD2493	Approved
0.6935	Remote Similarity	NPD2494	Approved
0.6931	Remote Similarity	NPD7583	Approved
0.6928	Remote Similarity	NPD4625	Phase 3
0.6919	Remote Similarity	NPD8285	Discontinued
0.6909	Remote Similarity	NPD2861	Phase 2
0.6905	Remote Similarity	NPD4060	Phase 1

Structure

CID74559 OpenBabel06191715412D 32 36 0 0 1 0 0 0 0 0999 V2000 1.8320 0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 -0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 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 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 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 -3.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 22 1 0 0 0 0 2 22 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 17 2 0 0 0 0 12 32 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 23 1 1 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 6 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 1 0 0 0 22 32 1 0 0 0 0 23 27 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10049103
ChEMBL	CHEMBL516701
ZINC

Physicochemical Properties

Molecular Weight:	444.14
ALogP:	-2.041
MLogP:	3
XLogP:	0.593
# Rotatable Bonds:	9
Polar Surface Area:	123.91
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	32

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