NPASS Natural Product

Natural Product: NPC75906

Natural Product ID:	NPC75906
Common Name:	Gnaphalin
IUPAC Name:
Synonyms:	Gnaphalin
Molecular Formula:	C20H24O6
Standard InCHIKey:	KRDZPLIXVXKNST-AVIVPSALSA-N
Standard InCHI:	InChI=1S/C20H24O6/c1-12-7-16(22)20(10-21)15(3-2-5-18(20)11-25-18)19(12)8-14(26-17(19)23)13-4-6-24-9-13/h4,6,9,12,14-15,21H,2-3,5,7-8,10-11H2,1H3/t12-,14+,15-,18+,19-,20+/m1/s1
Canonical SMILES:	OC[C@@]12C(=O)C[C@H]([C@@]3([C@H]1CCC[C@@]12CO1)C[C@H](OC3=O)c1cocc1)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO30669	Gnaphalium affine	Species	Asteraceae	Eukaryota	HerDing*
NPO20969	Pseudognaphalium affine	Species	Asteraceae	Eukaryota	TCMID*
NPO27719	Herba gnaphalii affinis	NA	NA	NA	TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	IC50	=	40000	nM	16038536

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 NPC75906 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	226
0.1-0.2	958
0.2-0.3	2052
0.3-0.4	3829
0.4-0.5	7250
0.5-0.6	7555
0.6-0.7	6764
0.7-0.8	1861
0.8-0.85	178
0.85-0.9	178
0.9-0.95	38
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9412	High Similarity	NPC123088
0.9396	High Similarity	NPC57998
0.9388	High Similarity	NPC195325
0.9384	High Similarity	NPC221809
0.929	High Similarity	NPC476850
0.929	High Similarity	NPC476861
0.9267	High Similarity	NPC178932
0.9241	High Similarity	NPC267632
0.9216	High Similarity	NPC25255
0.9211	High Similarity	NPC472772
0.9211	High Similarity	NPC299038
0.9205	High Similarity	NPC469336
0.9178	High Similarity	NPC251865
0.9161	High Similarity	NPC476857
0.9161	High Similarity	NPC476858
0.9161	High Similarity	NPC476856
0.9156	High Similarity	NPC193798
0.9133	High Similarity	NPC18135
0.9128	High Similarity	NPC472654
0.9122	High Similarity	NPC250228
0.9103	High Similarity	NPC23387
0.9097	High Similarity	NPC419
0.9091	High Similarity	NPC305016
0.9079	High Similarity	NPC469850
0.9079	High Similarity	NPC264943
0.9073	High Similarity	NPC268905
0.9067	High Similarity	NPC477404
0.9067	High Similarity	NPC196864
0.9054	High Similarity	NPC346
0.9045	High Similarity	NPC472282
0.9045	High Similarity	NPC476853
0.9038	High Similarity	NPC476860
0.9032	High Similarity	NPC472771
0.9032	High Similarity	NPC5079
0.9026	High Similarity	NPC475967
0.902	High Similarity	NPC263265
0.902	High Similarity	NPC60973
0.9013	High Similarity	NPC114880
0.8987	High Similarity	NPC471397
0.8974	High Similarity	NPC663
0.8974	High Similarity	NPC477405
0.8974	High Similarity	NPC234660
0.8974	High Similarity	NPC472773
0.8974	High Similarity	NPC224394
0.8974	High Similarity	NPC51568
0.8968	High Similarity	NPC335761
0.8968	High Similarity	NPC477402
0.8961	High Similarity	NPC187149
0.8961	High Similarity	NPC304692
0.8954	High Similarity	NPC214541
0.8954	High Similarity	NPC44675
0.8954	High Similarity	NPC35000
0.8947	High Similarity	NPC469503
0.894	High Similarity	NPC469335
0.894	High Similarity	NPC159927
0.8924	High Similarity	NPC472651
0.8924	High Similarity	NPC173516
0.8919	High Similarity	NPC476944
0.8917	High Similarity	NPC276551
0.8912	High Similarity	NPC121158
0.891	High Similarity	NPC329938
0.891	High Similarity	NPC472767
0.891	High Similarity	NPC117986
0.891	High Similarity	NPC263432
0.891	High Similarity	NPC69028
0.8903	High Similarity	NPC477403
0.8903	High Similarity	NPC237155
0.8896	High Similarity	NPC104736
0.8889	High Similarity	NPC282445
0.8889	High Similarity	NPC46896
0.8889	High Similarity	NPC30222
0.8874	High Similarity	NPC211625
0.8868	High Similarity	NPC472652
0.8868	High Similarity	NPC160651
0.8868	High Similarity	NPC271235
0.8861	High Similarity	NPC470875
0.8854	High Similarity	NPC134254
0.8854	High Similarity	NPC469338
0.8854	High Similarity	NPC292389
0.8854	High Similarity	NPC39986
0.8854	High Similarity	NPC302369
0.8851	High Similarity	NPC243577
0.8851	High Similarity	NPC470741
0.8851	High Similarity	NPC223415
0.8846	High Similarity	NPC191828
0.8846	High Similarity	NPC472653
0.8844	High Similarity	NPC20500
0.8839	High Similarity	NPC261597
0.8839	High Similarity	NPC249021
0.8836	High Similarity	NPC90953
0.8831	High Similarity	NPC75310
0.8831	High Similarity	NPC92979
0.8816	High Similarity	NPC156189
0.8808	High Similarity	NPC19747
0.8805	High Similarity	NPC472774
0.8805	High Similarity	NPC472775
0.8797	High Similarity	NPC470940
0.8797	High Similarity	NPC469849
0.879	High Similarity	NPC197596
0.879	High Similarity	NPC18986
0.879	High Similarity	NPC470939
0.8782	High Similarity	NPC474611
0.8782	High Similarity	NPC475226
0.8782	High Similarity	NPC140952
0.8776	High Similarity	NPC67003
0.8774	High Similarity	NPC107646
0.8774	High Similarity	NPC209364
0.8774	High Similarity	NPC469485
0.8767	High Similarity	NPC476943
0.8758	High Similarity	NPC285227
0.875	High Similarity	NPC125182
0.875	High Similarity	NPC69647
0.8742	High Similarity	NPC471174
0.8742	High Similarity	NPC214600
0.8742	High Similarity	NPC216755
0.8742	High Similarity	NPC255414
0.8742	High Similarity	NPC470941
0.8742	High Similarity	NPC121995
0.8734	High Similarity	NPC471168
0.8734	High Similarity	NPC283209
0.8734	High Similarity	NPC476197
0.8733	High Similarity	NPC41182
0.8726	High Similarity	NPC287559
0.8718	High Similarity	NPC197137
0.8718	High Similarity	NPC81405
0.8718	High Similarity	NPC472777
0.8718	High Similarity	NPC45101
0.8718	High Similarity	NPC173544
0.8718	High Similarity	NPC36655
0.8718	High Similarity	NPC472776
0.8718	High Similarity	NPC472778
0.8718	High Similarity	NPC286722
0.8718	High Similarity	NPC167142
0.8701	High Similarity	NPC476940
0.8701	High Similarity	NPC475777
0.8701	High Similarity	NPC476939
0.8699	High Similarity	NPC186626
0.8696	High Similarity	NPC470995
0.8693	High Similarity	NPC476122
0.869	High Similarity	NPC158525
0.8688	High Similarity	NPC472764
0.8684	High Similarity	NPC476941
0.8684	High Similarity	NPC476942
0.8679	High Similarity	NPC472664
0.8679	High Similarity	NPC271657
0.8675	High Similarity	NPC262198
0.8671	High Similarity	NPC18347
0.8671	High Similarity	NPC96443
0.8671	High Similarity	NPC471166
0.8671	High Similarity	NPC149896
0.8671	High Similarity	NPC290400
0.8671	High Similarity	NPC207978
0.8671	High Similarity	NPC200782
0.8671	High Similarity	NPC82851
0.8671	High Similarity	NPC471167
0.8667	High Similarity	NPC142113
0.8662	High Similarity	NPC307383
0.8662	High Similarity	NPC475295
0.8662	High Similarity	NPC473473
0.8654	High Similarity	NPC204663
0.8654	High Similarity	NPC126723
0.8654	High Similarity	NPC41880
0.865	High Similarity	NPC471437
0.8642	High Similarity	NPC159232
0.8636	High Similarity	NPC272590
0.8634	High Similarity	NPC472766
0.8634	High Similarity	NPC472765
0.8627	High Similarity	NPC470790
0.8627	High Similarity	NPC470791
0.8625	High Similarity	NPC472141
0.8625	High Similarity	NPC149945
0.8618	High Similarity	NPC476938
0.8618	High Similarity	NPC476937
0.8616	High Similarity	NPC165218
0.8616	High Similarity	NPC469846
0.8616	High Similarity	NPC285567
0.8609	High Similarity	NPC5676
0.8608	High Similarity	NPC470789
0.8608	High Similarity	NPC475381
0.86	High Similarity	NPC476946
0.8599	High Similarity	NPC472283
0.8599	High Similarity	NPC195131
0.8599	High Similarity	NPC470118
0.8591	High Similarity	NPC205765
0.859	High Similarity	NPC141538
0.859	High Similarity	NPC281258
0.859	High Similarity	NPC296807
0.859	High Similarity	NPC155939
0.8581	High Similarity	NPC476201
0.858	High Similarity	NPC82602
0.8571	High Similarity	NPC470997
0.8571	High Similarity	NPC470742
0.8571	High Similarity	NPC212257
0.8571	High Similarity	NPC473753
0.8571	High Similarity	NPC473766
0.8571	High Similarity	NPC310830
0.8562	High Similarity	NPC56358
0.8562	High Similarity	NPC92941
0.8553	High Similarity	NPC62799
0.8553	High Similarity	NPC97904

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC75906 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	232
0.1-0.2	847
0.2-0.3	1957
0.3-0.4	2623
0.4-0.5	2082
0.5-0.6	1050
0.6-0.7	327
0.7-0.8	40
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.871	High Similarity	NPD5761	Phase 2
0.871	High Similarity	NPD5760	Phase 2
0.8023	Intermediate Similarity	NPD8434	Phase 2
0.7818	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD6765	Approved
0.7733	Intermediate Similarity	NPD6764	Approved
0.7557	Intermediate Similarity	NPD6784	Approved
0.7557	Intermediate Similarity	NPD6785	Approved
0.7516	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD4628	Phase 3
0.7439	Intermediate Similarity	NPD3226	Approved
0.7423	Intermediate Similarity	NPD920	Approved
0.7365	Intermediate Similarity	NPD7819	Suspended
0.7312	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD1471	Phase 3
0.7289	Intermediate Similarity	NPD6599	Discontinued
0.7246	Intermediate Similarity	NPD7411	Suspended
0.7235	Intermediate Similarity	NPD3749	Approved
0.7232	Intermediate Similarity	NPD6559	Discontinued
0.7195	Intermediate Similarity	NPD2533	Approved
0.7195	Intermediate Similarity	NPD2532	Approved
0.7195	Intermediate Similarity	NPD2534	Approved
0.7188	Intermediate Similarity	NPD2346	Discontinued
0.7178	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD2799	Discontinued
0.716	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6273	Approved
0.7125	Intermediate Similarity	NPD1551	Phase 2
0.7118	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD7033	Discontinued
0.7055	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD5494	Approved
0.7035	Intermediate Similarity	NPD7075	Discontinued
0.703	Intermediate Similarity	NPD6799	Approved
0.7024	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD2796	Approved
0.7011	Intermediate Similarity	NPD1247	Approved
0.7006	Intermediate Similarity	NPD3268	Approved
0.7006	Intermediate Similarity	NPD2313	Discontinued
0.7	Intermediate Similarity	NPD6801	Discontinued
0.6994	Remote Similarity	NPD919	Approved
0.6994	Remote Similarity	NPD2800	Approved
0.6994	Remote Similarity	NPD1243	Approved
0.6989	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD2344	Approved
0.6975	Remote Similarity	NPD6002	Phase 3
0.6975	Remote Similarity	NPD6004	Phase 3
0.6975	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD6005	Phase 3
0.6975	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD5844	Phase 1
0.6959	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD1549	Phase 2
0.6933	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD1608	Approved
0.6919	Remote Similarity	NPD5402	Approved
0.6914	Remote Similarity	NPD6100	Approved
0.6914	Remote Similarity	NPD6099	Approved
0.6914	Remote Similarity	NPD2935	Discontinued
0.691	Remote Similarity	NPD3818	Discontinued
0.6884	Remote Similarity	NPD8404	Phase 2
0.6882	Remote Similarity	NPD4380	Phase 2
0.6879	Remote Similarity	NPD3882	Suspended
0.6879	Remote Similarity	NPD4965	Approved
0.6879	Remote Similarity	NPD6832	Phase 2
0.6879	Remote Similarity	NPD4967	Phase 2
0.6879	Remote Similarity	NPD4966	Approved
0.6875	Remote Similarity	NPD6808	Phase 2
0.6871	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD8313	Approved
0.6868	Remote Similarity	NPD8312	Approved
0.6867	Remote Similarity	NPD7236	Approved
0.6854	Remote Similarity	NPD7473	Discontinued
0.6848	Remote Similarity	NPD3750	Approved
0.6848	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD3817	Phase 2
0.6818	Remote Similarity	NPD8127	Discontinued
0.6818	Remote Similarity	NPD6959	Discontinued
0.6807	Remote Similarity	NPD2309	Approved
0.6805	Remote Similarity	NPD5403	Approved
0.6802	Remote Similarity	NPD1934	Approved
0.6795	Remote Similarity	NPD3266	Approved
0.6795	Remote Similarity	NPD3267	Approved
0.6793	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD5401	Approved
0.6782	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD7768	Phase 2
0.678	Remote Similarity	NPD6232	Discontinued
0.677	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD3748	Approved
0.6748	Remote Similarity	NPD1510	Phase 2
0.6748	Remote Similarity	NPD4308	Phase 3
0.6732	Remote Similarity	NPD17	Approved
0.6728	Remote Similarity	NPD1607	Approved
0.6725	Remote Similarity	NPD7458	Discontinued
0.6722	Remote Similarity	NPD3751	Discontinued
0.6722	Remote Similarity	NPD7799	Discontinued
0.671	Remote Similarity	NPD9717	Approved
0.6708	Remote Similarity	NPD1240	Approved
0.6705	Remote Similarity	NPD37	Approved
0.6705	Remote Similarity	NPD6234	Discontinued
0.6688	Remote Similarity	NPD2797	Approved
0.6688	Remote Similarity	NPD1203	Approved
0.6687	Remote Similarity	NPD3764	Approved
0.6685	Remote Similarity	NPD3787	Discontinued
0.6685	Remote Similarity	NPD5711	Approved
0.6685	Remote Similarity	NPD5710	Approved
0.6685	Remote Similarity	NPD7229	Phase 3
0.6667	Remote Similarity	NPD7239	Suspended
0.6667	Remote Similarity	NPD2801	Approved
0.6667	Remote Similarity	NPD8150	Discontinued
0.6667	Remote Similarity	NPD8285	Discontinued
0.6667	Remote Similarity	NPD447	Suspended
0.6648	Remote Similarity	NPD3926	Phase 2
0.6647	Remote Similarity	NPD7003	Approved
0.6646	Remote Similarity	NPD2798	Approved
0.6629	Remote Similarity	NPD7199	Phase 2
0.6623	Remote Similarity	NPD1778	Approved
0.6612	Remote Similarity	NPD5953	Discontinued
0.6611	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6611	Remote Similarity	NPD6166	Phase 2
0.6611	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD4307	Phase 2
0.6605	Remote Similarity	NPD4140	Approved
0.6603	Remote Similarity	NPD3972	Approved
0.6593	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD7286	Phase 2
0.6584	Remote Similarity	NPD411	Approved
0.6576	Remote Similarity	NPD7685	Pre-registration
0.6566	Remote Similarity	NPD5762	Approved
0.6566	Remote Similarity	NPD5763	Approved
0.6564	Remote Similarity	NPD6355	Discontinued
0.6558	Remote Similarity	NPD5585	Approved
0.6557	Remote Similarity	NPD7074	Phase 3
0.6548	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD4110	Phase 3
0.6543	Remote Similarity	NPD8032	Phase 2
0.6541	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD5647	Approved
0.6541	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD1019	Discontinued
0.6538	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD7177	Discontinued
0.6538	Remote Similarity	NPD7228	Approved
0.6534	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD1511	Approved
0.6529	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD7054	Approved
0.6471	Remote Similarity	NPD8407	Phase 2
0.6467	Remote Similarity	NPD7472	Approved
0.6464	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD5889	Approved
0.6457	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD5890	Approved
0.6453	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD1512	Approved
0.6447	Remote Similarity	NPD7435	Discontinued
0.6432	Remote Similarity	NPD6797	Phase 2
0.6429	Remote Similarity	NPD2424	Discontinued
0.6429	Remote Similarity	NPD2403	Approved
0.6429	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6424	Remote Similarity	NPD6651	Approved
0.6421	Remote Similarity	NPD4287	Approved
0.6421	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.642	Remote Similarity	NPD6279	Approved
0.642	Remote Similarity	NPD6280	Approved
0.642	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.642	Remote Similarity	NPD6844	Discontinued
0.6415	Remote Similarity	NPD3225	Approved
0.6415	Remote Similarity	NPD1283	Approved
0.6412	Remote Similarity	NPD3887	Approved
0.641	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6409	Remote Similarity	NPD7315	Approved
0.6408	Remote Similarity	NPD4111	Phase 1
0.6404	Remote Similarity	NPD7058	Phase 2
0.6404	Remote Similarity	NPD7057	Phase 3
0.6402	Remote Similarity	NPD2979	Phase 3
0.6402	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.64	Remote Similarity	NPD6585	Discontinued
0.6398	Remote Similarity	NPD7251	Discontinued
0.6398	Remote Similarity	NPD7240	Approved
0.6398	Remote Similarity	NPD8368	Discontinued
0.6387	Remote Similarity	NPD9545	Approved
0.6384	Remote Similarity	NPD1465	Phase 2
0.638	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6378	Remote Similarity	NPD6777	Approved
0.6378	Remote Similarity	NPD6779	Approved

Structure

CID75906 OpenBabel06191715412D 26 30 0 0 1 0 0 0 0 0999 V2000 -2.7736 2.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 -1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9661 -1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9661 0.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 2.0304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0457 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2628 0.7084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2897 0.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8381 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -0.4839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7736 1.1923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3220 0.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0974 -0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 1.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 2.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5349 -0.3443 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 -4.2628 1.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 18 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 21 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 12 19 1 6 0 0 0 14 13 1 1 0 0 0 14 26 1 0 0 0 0 15 19 1 6 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 1 0 0 0 18 25 1 0 0 0 0 19 8 1 1 0 0 0 20 10 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44584264
ChEMBL	CHEMBL465001
ZINC

Physicochemical Properties

Molecular Weight:	360.16
ALogP:	-1.8522
MLogP:	3
XLogP:	0.998
# Rotatable Bonds:	4
Polar Surface Area:	89.27
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	26

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