NPASS Natural Product

Natural Product: NPC116842

Natural Product ID:	NPC116842
Common Name:	1,7-Bis(4-Hydroxyphenyl)-2,4,6-Heptatrienone
IUPAC Name:	(2E,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-2,4,6-trien-1-one
Synonyms:
Molecular Formula:	C19H16O3
Standard InCHIKey:	WRCGSWXFJPRBPO-CRQXNEITSA-N
Standard InCHI:	InChI=1S/C19H16O3/c20-17-11-7-15(8-12-17)5-3-1-2-4-6-19(22)16-9-13-18(21)14-10-16/h1-14,20-21H/b2-1+,5-3+,6-4+
Canonical SMILES:	Oc1ccc(cc1)/C=C/C=C/C=C/C(=O)c1ccc(cc1)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
NPO5878	Etlingera elatior	Species	Zingiberaceae	Eukaryota	Rhizomes			PMID[15730265]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	93.69	%	15730265

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 NPC116842 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	179
0.1-0.2	1137
0.2-0.3	2405
0.3-0.4	7377
0.4-0.5	6322
0.5-0.6	4557
0.6-0.7	6502
0.7-0.8	2189
0.8-0.85	140
0.85-0.9	65
0.9-0.95	13
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9804	High Similarity	NPC17525
0.9533	High Similarity	NPC322197
0.9524	High Similarity	NPC268388
0.9417	High Similarity	NPC95178
0.9417	High Similarity	NPC29989
0.9417	High Similarity	NPC69332
0.9417	High Similarity	NPC6984
0.9333	High Similarity	NPC95172
0.9327	High Similarity	NPC226699
0.9273	High Similarity	NPC249435
0.9231	High Similarity	NPC70843
0.9151	High Similarity	NPC88141
0.9143	High Similarity	NPC141523
0.9038	High Similarity	NPC8931
0.9038	High Similarity	NPC120693
0.9038	High Similarity	NPC261573
0.8991	High Similarity	NPC242136
0.8981	High Similarity	NPC212718
0.8981	High Similarity	NPC114682
0.8942	High Similarity	NPC68269
0.8922	High Similarity	NPC201967
0.8899	High Similarity	NPC231717
0.8889	High Similarity	NPC21162
0.8868	High Similarity	NPC188677
0.885	High Similarity	NPC158222
0.8835	High Similarity	NPC130193
0.8818	High Similarity	NPC11824
0.8774	High Similarity	NPC219913
0.8772	High Similarity	NPC159525
0.8739	High Similarity	NPC285350
0.8707	High Similarity	NPC68167
0.8696	High Similarity	NPC297186
0.8696	High Similarity	NPC248363
0.8696	High Similarity	NPC216216
0.8661	High Similarity	NPC23402
0.8654	High Similarity	NPC280869
0.8621	High Similarity	NPC295034
0.8621	High Similarity	NPC19174
0.8621	High Similarity	NPC73532
0.8621	High Similarity	NPC45438
0.8621	High Similarity	NPC115159
0.8621	High Similarity	NPC267552
0.8621	High Similarity	NPC120545
0.8621	High Similarity	NPC143427
0.8621	High Similarity	NPC224273
0.8621	High Similarity	NPC156139
0.8611	High Similarity	NPC29883
0.8611	High Similarity	NPC34715
0.8596	High Similarity	NPC273282
0.8596	High Similarity	NPC161943
0.8596	High Similarity	NPC474890
0.8585	High Similarity	NPC135784
0.8584	High Similarity	NPC19290
0.8584	High Similarity	NPC61062
0.8584	High Similarity	NPC277394
0.8584	High Similarity	NPC299252
0.8571	High Similarity	NPC62952
0.8558	High Similarity	NPC260000
0.8547	High Similarity	NPC139171
0.8547	High Similarity	NPC91478
0.8547	High Similarity	NPC32032
0.8547	High Similarity	NPC133909
0.8545	High Similarity	NPC252544
0.8545	High Similarity	NPC222905
0.8545	High Similarity	NPC321252
0.8532	High Similarity	NPC224584
0.8522	High Similarity	NPC473767
0.8519	High Similarity	NPC184658
0.8509	High Similarity	NPC469954
0.8509	High Similarity	NPC150919
0.85	High Similarity	NPC72158
0.85	High Similarity	NPC100067
0.85	High Similarity	NPC98254
0.85	High Similarity	NPC103356
0.85	High Similarity	NPC30501
0.85	High Similarity	NPC169250
0.85	High Similarity	NPC105157
0.85	High Similarity	NPC23126
0.85	High Similarity	NPC162612
0.85	High Similarity	NPC266689
0.85	High Similarity	NPC190043
0.8491	Intermediate Similarity	NPC472585
0.8468	Intermediate Similarity	NPC177576
0.8462	Intermediate Similarity	NPC196976
0.8462	Intermediate Similarity	NPC242895
0.8435	Intermediate Similarity	NPC184527
0.843	Intermediate Similarity	NPC96024
0.843	Intermediate Similarity	NPC473017
0.843	Intermediate Similarity	NPC21305
0.843	Intermediate Similarity	NPC221777
0.8421	Intermediate Similarity	NPC83718
0.8417	Intermediate Similarity	NPC267846
0.8403	Intermediate Similarity	NPC13238
0.8396	Intermediate Similarity	NPC52472
0.8393	Intermediate Similarity	NPC286222
0.8376	Intermediate Similarity	NPC236520
0.8376	Intermediate Similarity	NPC294361
0.8362	Intermediate Similarity	NPC195262
0.8362	Intermediate Similarity	NPC161617
0.8362	Intermediate Similarity	NPC188814
0.8361	Intermediate Similarity	NPC474998
0.835	Intermediate Similarity	NPC181709
0.8347	Intermediate Similarity	NPC116513
0.8319	Intermediate Similarity	NPC174991
0.8302	Intermediate Similarity	NPC245561
0.8279	Intermediate Similarity	NPC2596
0.8269	Intermediate Similarity	NPC151715
0.8264	Intermediate Similarity	NPC254492
0.8264	Intermediate Similarity	NPC8745
0.8261	Intermediate Similarity	NPC128249
0.8261	Intermediate Similarity	NPC131192
0.8257	Intermediate Similarity	NPC13495
0.825	Intermediate Similarity	NPC164014
0.825	Intermediate Similarity	NPC199273
0.8235	Intermediate Similarity	NPC309765
0.8235	Intermediate Similarity	NPC282577
0.823	Intermediate Similarity	NPC51698
0.8226	Intermediate Similarity	NPC475042
0.822	Intermediate Similarity	NPC149246
0.8214	Intermediate Similarity	NPC183648
0.8211	Intermediate Similarity	NPC92624
0.8211	Intermediate Similarity	NPC276238
0.8198	Intermediate Similarity	NPC317305
0.8197	Intermediate Similarity	NPC107672
0.8197	Intermediate Similarity	NPC72667
0.8197	Intermediate Similarity	NPC78364
0.8197	Intermediate Similarity	NPC69424
0.8197	Intermediate Similarity	NPC176130
0.8197	Intermediate Similarity	NPC84672
0.819	Intermediate Similarity	NPC26244
0.819	Intermediate Similarity	NPC269414
0.819	Intermediate Similarity	NPC174087
0.8182	Intermediate Similarity	NPC10926
0.816	Intermediate Similarity	NPC112192
0.816	Intermediate Similarity	NPC128348
0.816	Intermediate Similarity	NPC189106
0.816	Intermediate Similarity	NPC309717
0.816	Intermediate Similarity	NPC66384
0.816	Intermediate Similarity	NPC164236
0.8151	Intermediate Similarity	NPC303737
0.8145	Intermediate Similarity	NPC66905
0.8145	Intermediate Similarity	NPC247779
0.8145	Intermediate Similarity	NPC245395
0.8145	Intermediate Similarity	NPC259942
0.8142	Intermediate Similarity	NPC297657
0.8142	Intermediate Similarity	NPC23332
0.813	Intermediate Similarity	NPC234175
0.813	Intermediate Similarity	NPC95537
0.813	Intermediate Similarity	NPC229894
0.813	Intermediate Similarity	NPC193203
0.812	Intermediate Similarity	NPC471033
0.812	Intermediate Similarity	NPC27633
0.812	Intermediate Similarity	NPC40649
0.812	Intermediate Similarity	NPC209486
0.812	Intermediate Similarity	NPC94298
0.812	Intermediate Similarity	NPC311091
0.8115	Intermediate Similarity	NPC15837
0.8115	Intermediate Similarity	NPC473751
0.8115	Intermediate Similarity	NPC305717
0.8113	Intermediate Similarity	NPC216520
0.8113	Intermediate Similarity	NPC292730
0.8113	Intermediate Similarity	NPC132271
0.8113	Intermediate Similarity	NPC473388
0.8113	Intermediate Similarity	NPC82664
0.8108	Intermediate Similarity	NPC260952
0.8108	Intermediate Similarity	NPC228737
0.8103	Intermediate Similarity	NPC28951
0.8103	Intermediate Similarity	NPC325646
0.8103	Intermediate Similarity	NPC477453
0.8095	Intermediate Similarity	NPC32977
0.8095	Intermediate Similarity	NPC213485
0.8095	Intermediate Similarity	NPC139074
0.8095	Intermediate Similarity	NPC40524
0.8095	Intermediate Similarity	NPC81010
0.8091	Intermediate Similarity	NPC163734
0.8083	Intermediate Similarity	NPC86900
0.8083	Intermediate Similarity	NPC91105
0.8083	Intermediate Similarity	NPC67300
0.8077	Intermediate Similarity	NPC45040
0.8067	Intermediate Similarity	NPC190971
0.8065	Intermediate Similarity	NPC120488
0.8065	Intermediate Similarity	NPC171460
0.8065	Intermediate Similarity	NPC117899
0.8065	Intermediate Similarity	NPC109123
0.8065	Intermediate Similarity	NPC102829
0.8065	Intermediate Similarity	NPC476119
0.8053	Intermediate Similarity	NPC183700
0.8036	Intermediate Similarity	NPC31274
0.8034	Intermediate Similarity	NPC121259
0.8033	Intermediate Similarity	NPC123506
0.8031	Intermediate Similarity	NPC139813
0.8031	Intermediate Similarity	NPC263670
0.8031	Intermediate Similarity	NPC312318
0.8031	Intermediate Similarity	NPC337373
0.8031	Intermediate Similarity	NPC175098
0.8031	Intermediate Similarity	NPC472365
0.8031	Intermediate Similarity	NPC282780
0.8031	Intermediate Similarity	NPC242294
0.8031	Intermediate Similarity	NPC56031
0.8031	Intermediate Similarity	NPC192304

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC116842 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	206
0.1-0.2	967
0.2-0.3	966
0.3-0.4	2362
0.4-0.5	2585
0.5-0.6	1428
0.6-0.7	526
0.7-0.8	112
0.8-0.85	8
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8611	High Similarity	NPD9265	Clinical (unspecified phase)
0.8362	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD2933	Approved
0.8269	Intermediate Similarity	NPD2934	Approved
0.819	Intermediate Similarity	NPD2859	Approved
0.819	Intermediate Similarity	NPD2860	Approved
0.812	Intermediate Similarity	NPD9545	Approved
0.8083	Intermediate Similarity	NPD3972	Approved
0.8	Intermediate Similarity	NPD1237	Approved
0.7963	Intermediate Similarity	NPD3020	Approved
0.7949	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7886	Intermediate Similarity	NPD1164	Approved
0.7876	Intermediate Similarity	NPD74	Approved
0.7876	Intermediate Similarity	NPD9266	Approved
0.7874	Intermediate Similarity	NPD1240	Approved
0.7874	Intermediate Similarity	NPD943	Approved
0.7851	Intermediate Similarity	NPD1201	Approved
0.7788	Intermediate Similarity	NPD9264	Approved
0.7788	Intermediate Similarity	NPD9267	Approved
0.7788	Intermediate Similarity	NPD9263	Approved
0.7752	Intermediate Similarity	NPD1607	Approved
0.7742	Intermediate Similarity	NPD1470	Approved
0.7717	Intermediate Similarity	NPD3764	Approved
0.7686	Intermediate Similarity	NPD2932	Approved
0.7686	Intermediate Similarity	NPD3019	Approved
0.7652	Intermediate Similarity	NPD2344	Approved
0.7647	Intermediate Similarity	NPD9493	Approved
0.7634	Intermediate Similarity	NPD1510	Phase 2
0.7573	Intermediate Similarity	NPD111	Approved
0.7547	Intermediate Similarity	NPD9256	Approved
0.7547	Intermediate Similarity	NPD9258	Approved
0.7542	Intermediate Similarity	NPD1241	Discontinued
0.754	Intermediate Similarity	NPD2798	Approved
0.7537	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.752	Intermediate Similarity	NPD1876	Approved
0.75	Intermediate Similarity	NPD1202	Approved
0.75	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.748	Intermediate Similarity	NPD9494	Approved
0.7463	Intermediate Similarity	NPD1549	Phase 2
0.746	Intermediate Similarity	NPD1203	Approved
0.7444	Intermediate Similarity	NPD2935	Discontinued
0.744	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD1930	Approved
0.7434	Intermediate Similarity	NPD1929	Approved
0.7434	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD9261	Approved
0.7431	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7426	Intermediate Similarity	NPD2309	Approved
0.7414	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7411	Intermediate Similarity	NPD1242	Phase 1
0.7388	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7388	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD2799	Discontinued
0.736	Intermediate Similarity	NPD9269	Phase 2
0.736	Intermediate Similarity	NPD4878	Approved
0.736	Intermediate Similarity	NPD1481	Phase 2
0.7353	Intermediate Similarity	NPD4628	Phase 3
0.735	Intermediate Similarity	NPD3022	Approved
0.735	Intermediate Similarity	NPD3021	Approved
0.7333	Intermediate Similarity	NPD5951	Approved
0.7333	Intermediate Similarity	NPD9281	Approved
0.7321	Intermediate Similarity	NPD2066	Phase 3
0.7317	Intermediate Similarity	NPD9268	Approved
0.7313	Intermediate Similarity	NPD5405	Approved
0.7313	Intermediate Similarity	NPD5404	Approved
0.7313	Intermediate Similarity	NPD5406	Approved
0.7313	Intermediate Similarity	NPD5408	Approved
0.7302	Intermediate Similarity	NPD1755	Approved
0.728	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.728	Intermediate Similarity	NPD1535	Discovery
0.7273	Intermediate Similarity	NPD256	Approved
0.7273	Intermediate Similarity	NPD255	Approved
0.7266	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD3028	Approved
0.7239	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7236	Intermediate Similarity	NPD1894	Discontinued
0.7226	Intermediate Similarity	NPD3750	Approved
0.7213	Intermediate Similarity	NPD9568	Approved
0.7197	Intermediate Similarity	NPD3142	Approved
0.7197	Intermediate Similarity	NPD3140	Approved
0.7194	Intermediate Similarity	NPD7390	Discontinued
0.7193	Intermediate Similarity	NPD846	Approved
0.7193	Intermediate Similarity	NPD1932	Approved
0.7193	Intermediate Similarity	NPD940	Approved
0.7188	Intermediate Similarity	NPD2797	Approved
0.7185	Intermediate Similarity	NPD2796	Approved
0.7184	Intermediate Similarity	NPD942	Approved
0.7176	Intermediate Similarity	NPD3268	Approved
0.7176	Intermediate Similarity	NPD2313	Discontinued
0.7174	Intermediate Similarity	NPD2354	Approved
0.717	Intermediate Similarity	NPD9259	Approved
0.717	Intermediate Similarity	NPD9257	Approved
0.7168	Intermediate Similarity	NPD1238	Approved
0.7154	Intermediate Similarity	NPD5536	Phase 2
0.7133	Intermediate Similarity	NPD4380	Phase 2
0.7101	Intermediate Similarity	NPD7003	Approved
0.7087	Intermediate Similarity	NPD1608	Approved
0.7087	Intermediate Similarity	NPD9717	Approved
0.7083	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD1511	Approved
0.7071	Intermediate Similarity	NPD6799	Approved
0.7063	Intermediate Similarity	NPD3847	Discontinued
0.7063	Intermediate Similarity	NPD3023	Approved
0.7063	Intermediate Similarity	NPD7458	Discontinued
0.7063	Intermediate Similarity	NPD3026	Approved
0.7054	Intermediate Similarity	NPD1809	Phase 2
0.7054	Intermediate Similarity	NPD844	Approved
0.7045	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.704	Intermediate Similarity	NPD3024	Approved
0.704	Intermediate Similarity	NPD3025	Approved
0.704	Intermediate Similarity	NPD1651	Approved
0.7031	Intermediate Similarity	NPD5159	Phase 2
0.7031	Intermediate Similarity	NPD5158	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD5157	Phase 1
0.7027	Intermediate Similarity	NPD845	Approved
0.7023	Intermediate Similarity	NPD6832	Phase 2
0.7015	Intermediate Similarity	NPD230	Phase 1
0.7007	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD2353	Approved
0.7	Intermediate Similarity	NPD7440	Discontinued
0.6985	Remote Similarity	NPD4308	Phase 3
0.6984	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD1283	Approved
0.6972	Remote Similarity	NPD1512	Approved
0.6967	Remote Similarity	NPD2228	Approved
0.6967	Remote Similarity	NPD2229	Approved
0.6967	Remote Similarity	NPD2234	Approved
0.6966	Remote Similarity	NPD7411	Suspended
0.696	Remote Similarity	NPD1759	Phase 1
0.6949	Remote Similarity	NPD3134	Approved
0.693	Remote Similarity	NPD9495	Approved
0.6929	Remote Similarity	NPD6190	Approved
0.6929	Remote Similarity	NPD3887	Approved
0.6923	Remote Similarity	NPD5909	Discontinued
0.6918	Remote Similarity	NPD7577	Discontinued
0.6892	Remote Similarity	NPD3882	Suspended
0.6887	Remote Similarity	NPD9491	Approved
0.6885	Remote Similarity	NPD5277	Phase 2
0.688	Remote Similarity	NPD1758	Phase 1
0.6879	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD3300	Phase 2
0.6875	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD2801	Approved
0.687	Remote Similarity	NPD4980	Approved
0.6866	Remote Similarity	NPD520	Approved
0.6866	Remote Similarity	NPD6663	Approved
0.6861	Remote Similarity	NPD3748	Approved
0.6861	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD8166	Discontinued
0.685	Remote Similarity	NPD17	Approved
0.6847	Remote Similarity	NPD1239	Approved
0.6846	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD7075	Discontinued
0.6846	Remote Similarity	NPD3225	Approved
0.6842	Remote Similarity	NPD288	Approved
0.6835	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD2329	Discontinued
0.6831	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD3455	Phase 2
0.6828	Remote Similarity	NPD3229	Phase 2
0.6824	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD2296	Approved
0.6818	Remote Similarity	NPD5736	Approved
0.6812	Remote Similarity	NPD1551	Phase 2
0.681	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD968	Approved
0.6803	Remote Similarity	NPD1934	Approved
0.6797	Remote Similarity	NPD4879	Approved
0.6794	Remote Similarity	NPD3267	Approved
0.6794	Remote Similarity	NPD3266	Approved
0.6791	Remote Similarity	NPD6798	Discontinued
0.6781	Remote Similarity	NPD6599	Discontinued
0.678	Remote Similarity	NPD9608	Approved
0.678	Remote Similarity	NPD9610	Approved
0.6767	Remote Similarity	NPD2614	Approved
0.6763	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD2346	Discontinued
0.6762	Remote Similarity	NPD1507	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD7819	Suspended
0.6757	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.675	Remote Similarity	NPD2342	Discontinued
0.675	Remote Similarity	NPD1358	Approved
0.6748	Remote Similarity	NPD7635	Approved
0.6748	Remote Similarity	NPD5535	Approved
0.6744	Remote Similarity	NPD1281	Approved
0.6742	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6741	Remote Similarity	NPD4062	Phase 3
0.6741	Remote Similarity	NPD6233	Phase 2
0.6738	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD5049	Phase 3
0.6736	Remote Similarity	NPD6273	Approved
0.6733	Remote Similarity	NPD3749	Approved
0.6723	Remote Similarity	NPD5048	Discontinued
0.6721	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD6651	Approved
0.6696	Remote Similarity	NPD7609	Phase 3
0.6694	Remote Similarity	NPD2182	Approved

Structure

CID116842 OpenBabel06191715472D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 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 -1.7321 3.0000 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 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 0.8660 1.5000 0.0000 C 0 0 0 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 -7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 5.0000 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 -0.8660 0.5000 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11277770
ChEMBL	CHEMBL463329
ZINC

Physicochemical Properties

Molecular Weight:	292.11
ALogP:	0.1123
MLogP:	3.22
XLogP:	4.686
# Rotatable Bonds:	7
Polar Surface Area:	57.53
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	22

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