NPASS Natural Product

Natural Product: NPC139839

Natural Product ID:	NPC139839
Common Name:	7-Hydroxy-6-Methoxy-3-(4'-Hydroxybenzyl)Coumarin
IUPAC Name:	7-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methoxychromen-2-one
Synonyms:
Molecular Formula:	C17H14O5
Standard InCHIKey:	AEFXNURLAGMDLH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H14O5/c1-21-16-8-11-7-12(6-10-2-4-13(18)5-3-10)17(20)22-15(11)9-14(16)19/h2-5,7-9,18-19H,6H2,1H3
Canonical SMILES:	COc1cc2cc(Cc3ccc(cc3)O)c(=O)oc2cc1O
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
NPO20812	Soymida febrifuga	Species	Meliaceae	Eukaryota		Myanmar		PMID[19689125]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	3
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	88100	nM	17206139
NPT2	Others	Unspecified		IC50	>	100000	nM	15787463
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	69500	nM	10.6019/CHEMBL1201861
NPT2	Others	Unspecified		IC50	=	61800	nM	12105963
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	=	40300	nM	21601964

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 NPC139839 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	268
0.1-0.2	1191
0.2-0.3	2628
0.3-0.4	6033
0.4-0.5	7001
0.5-0.6	2263
0.6-0.7	3707
0.7-0.8	5355
0.8-0.85	1838
0.85-0.9	541
0.9-0.95	59
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9504	High Similarity	NPC110067
0.9504	High Similarity	NPC256555
0.9504	High Similarity	NPC91492
0.9504	High Similarity	NPC34245
0.9504	High Similarity	NPC7439
0.931	High Similarity	NPC48366
0.9306	High Similarity	NPC287275
0.9286	High Similarity	NPC52086
0.9286	High Similarity	NPC148835
0.9286	High Similarity	NPC139548
0.9286	High Similarity	NPC95162
0.9286	High Similarity	NPC76336
0.9286	High Similarity	NPC20511
0.9247	High Similarity	NPC30688
0.9247	High Similarity	NPC176903
0.9241	High Similarity	NPC231149
0.922	High Similarity	NPC13067
0.9214	High Similarity	NPC82271
0.9214	High Similarity	NPC126682
0.9184	High Similarity	NPC21184
0.9184	High Similarity	NPC294522
0.9184	High Similarity	NPC205727
0.9184	High Similarity	NPC120426
0.9161	High Similarity	NPC472335
0.9161	High Similarity	NPC472332
0.9149	High Similarity	NPC38874
0.9149	High Similarity	NPC474886
0.9116	High Similarity	NPC107636
0.911	High Similarity	NPC476347
0.9071	High Similarity	NPC92830
0.906	High Similarity	NPC264875
0.906	High Similarity	NPC163598
0.906	High Similarity	NPC120774
0.9048	High Similarity	NPC476348
0.9048	High Similarity	NPC187398
0.9034	High Similarity	NPC185127
0.9032	High Similarity	NPC142614
0.9007	High Similarity	NPC256612
0.9007	High Similarity	NPC234865
0.9007	High Similarity	NPC20830
0.9	High Similarity	NPC187498
0.9	High Similarity	NPC301323
0.9	High Similarity	NPC277021
0.9	High Similarity	NPC26673
0.9	High Similarity	NPC71334
0.9	High Similarity	NPC212678
0.9	High Similarity	NPC83508
0.9	High Similarity	NPC256283
0.9	High Similarity	NPC275836
0.9	High Similarity	NPC198826
0.9	High Similarity	NPC239128
0.9	High Similarity	NPC100887
0.9	High Similarity	NPC156222
0.9	High Similarity	NPC57030
0.9	High Similarity	NPC25270
0.9	High Similarity	NPC131624
0.9	High Similarity	NPC162313
0.9	High Similarity	NPC275722
0.9	High Similarity	NPC289968
0.9	High Similarity	NPC293183
0.9	High Similarity	NPC241498
0.9	High Similarity	NPC188203
0.9	High Similarity	NPC120163
0.9	High Similarity	NPC222830
0.898	High Similarity	NPC15577
0.898	High Similarity	NPC178129
0.8968	High Similarity	NPC234004
0.8966	High Similarity	NPC6568
0.8966	High Similarity	NPC236419
0.8966	High Similarity	NPC230157
0.8951	High Similarity	NPC164148
0.8951	High Similarity	NPC43500
0.8944	High Similarity	NPC286843
0.894	High Similarity	NPC176775
0.894	High Similarity	NPC160951
0.894	High Similarity	NPC145379
0.894	High Similarity	NPC255350
0.894	High Similarity	NPC69394
0.894	High Similarity	NPC22519
0.894	High Similarity	NPC183878
0.894	High Similarity	NPC47781
0.894	High Similarity	NPC231018
0.894	High Similarity	NPC274327
0.8936	High Similarity	NPC111635
0.8933	High Similarity	NPC308451
0.8929	High Similarity	NPC137949
0.8926	High Similarity	NPC223579
0.8926	High Similarity	NPC287101
0.8926	High Similarity	NPC52005
0.8926	High Similarity	NPC137062
0.8926	High Similarity	NPC183950
0.8912	High Similarity	NPC262282
0.8903	High Similarity	NPC8300
0.8896	High Similarity	NPC301089
0.8896	High Similarity	NPC130955
0.8882	High Similarity	NPC125709
0.8882	High Similarity	NPC128863
0.8882	High Similarity	NPC44079
0.8882	High Similarity	NPC213622
0.8882	High Similarity	NPC2476
0.8882	High Similarity	NPC167815
0.8882	High Similarity	NPC146165
0.8882	High Similarity	NPC138360
0.8882	High Similarity	NPC280339
0.8882	High Similarity	NPC196439
0.8882	High Similarity	NPC183597
0.8882	High Similarity	NPC163780
0.8882	High Similarity	NPC208197
0.8882	High Similarity	NPC4455
0.8882	High Similarity	NPC201136
0.8882	High Similarity	NPC50715
0.8882	High Similarity	NPC2928
0.8882	High Similarity	NPC201451
0.8882	High Similarity	NPC26227
0.8882	High Similarity	NPC292385
0.8882	High Similarity	NPC92659
0.8882	High Similarity	NPC227325
0.8874	High Similarity	NPC142540
0.8874	High Similarity	NPC39732
0.8874	High Similarity	NPC55205
0.8874	High Similarity	NPC199773
0.8874	High Similarity	NPC60972
0.8874	High Similarity	NPC474656
0.8867	High Similarity	NPC306821
0.8867	High Similarity	NPC45873
0.8867	High Similarity	NPC184136
0.8861	High Similarity	NPC280493
0.8859	High Similarity	NPC120464
0.8859	High Similarity	NPC113790
0.8857	High Similarity	NPC73738
0.8851	High Similarity	NPC208507
0.8851	High Similarity	NPC472333
0.8851	High Similarity	NPC165389
0.8831	High Similarity	NPC238381
0.8831	High Similarity	NPC83763
0.8831	High Similarity	NPC168616
0.8828	High Similarity	NPC300611
0.8824	High Similarity	NPC245546
0.8824	High Similarity	NPC98661
0.8824	High Similarity	NPC266960
0.8824	High Similarity	NPC247017
0.8824	High Similarity	NPC472916
0.8824	High Similarity	NPC49824
0.8824	High Similarity	NPC43243
0.8816	High Similarity	NPC167091
0.8816	High Similarity	NPC276409
0.8816	High Similarity	NPC88645
0.8816	High Similarity	NPC292214
0.8816	High Similarity	NPC206238
0.8816	High Similarity	NPC250822
0.8816	High Similarity	NPC75279
0.8816	High Similarity	NPC271779
0.8808	High Similarity	NPC125062
0.8808	High Similarity	NPC75695
0.8808	High Similarity	NPC200740
0.8808	High Similarity	NPC252933
0.8808	High Similarity	NPC208043
0.8808	High Similarity	NPC226973
0.8808	High Similarity	NPC54394
0.8803	High Similarity	NPC106215
0.8803	High Similarity	NPC474600
0.88	High Similarity	NPC200221
0.88	High Similarity	NPC259713
0.88	High Similarity	NPC328119
0.88	High Similarity	NPC294502
0.88	High Similarity	NPC177298
0.88	High Similarity	NPC48479
0.88	High Similarity	NPC216318
0.88	High Similarity	NPC296197
0.88	High Similarity	NPC17286
0.8794	High Similarity	NPC245120
0.8792	High Similarity	NPC108406
0.8792	High Similarity	NPC12200
0.879	High Similarity	NPC85057
0.879	High Similarity	NPC130920
0.8786	High Similarity	NPC240722
0.8786	High Similarity	NPC244799
0.8776	High Similarity	NPC134975
0.8776	High Similarity	NPC16353
0.8774	High Similarity	NPC476980
0.8774	High Similarity	NPC53889
0.8767	High Similarity	NPC110419
0.8767	High Similarity	NPC469564
0.8766	High Similarity	NPC210084
0.8766	High Similarity	NPC163524
0.8766	High Similarity	NPC110070
0.8766	High Similarity	NPC287979
0.8766	High Similarity	NPC305663
0.8766	High Similarity	NPC227192
0.8766	High Similarity	NPC203891
0.8766	High Similarity	NPC189179
0.8766	High Similarity	NPC101830
0.8766	High Similarity	NPC470402
0.8766	High Similarity	NPC176665
0.8766	High Similarity	NPC224137
0.8766	High Similarity	NPC75215
0.8766	High Similarity	NPC99597
0.8766	High Similarity	NPC93376
0.8758	High Similarity	NPC476642
0.875	High Similarity	NPC101996

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC139839 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	301
0.1-0.2	841
0.2-0.3	1648
0.3-0.4	2597
0.4-0.5	1864
0.5-0.6	1113
0.6-0.7	595
0.7-0.8	170
0.8-0.85	26
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.894	High Similarity	NPD2801	Approved
0.8627	High Similarity	NPD1934	Approved
0.8609	High Similarity	NPD1653	Approved
0.8591	High Similarity	NPD1511	Approved
0.8581	High Similarity	NPD4868	Clinical (unspecified phase)
0.8516	High Similarity	NPD3817	Phase 2
0.8477	Intermediate Similarity	NPD1512	Approved
0.8452	Intermediate Similarity	NPD1465	Phase 2
0.8395	Intermediate Similarity	NPD5844	Phase 1
0.838	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD3882	Suspended
0.8333	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.831	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8303	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD1613	Approved
0.8267	Intermediate Similarity	NPD3750	Approved
0.8221	Intermediate Similarity	NPD3818	Discontinued
0.8171	Intermediate Similarity	NPD7054	Approved
0.8165	Intermediate Similarity	NPD5402	Approved
0.8143	Intermediate Similarity	NPD422	Phase 1
0.8138	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD7472	Approved
0.8098	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8098	Intermediate Similarity	NPD6166	Phase 2
0.8098	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD230	Phase 1
0.8095	Intermediate Similarity	NPD447	Suspended
0.8069	Intermediate Similarity	NPD3027	Phase 3
0.8012	Intermediate Similarity	NPD6234	Discontinued
0.8012	Intermediate Similarity	NPD7074	Phase 3
0.8	Intermediate Similarity	NPD2935	Discontinued
0.7987	Intermediate Similarity	NPD6799	Approved
0.7975	Intermediate Similarity	NPD6232	Discontinued
0.7974	Intermediate Similarity	NPD6190	Approved
0.7964	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7964	Intermediate Similarity	NPD6797	Phase 2
0.795	Intermediate Similarity	NPD7075	Discontinued
0.7935	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD3748	Approved
0.7917	Intermediate Similarity	NPD2797	Approved
0.7917	Intermediate Similarity	NPD7251	Discontinued
0.7914	Intermediate Similarity	NPD7199	Phase 2
0.7908	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7902	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7881	Intermediate Similarity	NPD1551	Phase 2
0.7875	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7871	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD7808	Phase 3
0.7853	Intermediate Similarity	NPD5494	Approved
0.7847	Intermediate Similarity	NPD3225	Approved
0.784	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7838	Intermediate Similarity	NPD6233	Phase 2
0.7834	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD5403	Approved
0.7831	Intermediate Similarity	NPD7473	Discontinued
0.7821	Intermediate Similarity	NPD5401	Approved
0.7818	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD1510	Phase 2
0.7812	Intermediate Similarity	NPD6801	Discontinued
0.7812	Intermediate Similarity	NPD37	Approved
0.7799	Intermediate Similarity	NPD4380	Phase 2
0.7791	Intermediate Similarity	NPD919	Approved
0.7778	Intermediate Similarity	NPD4967	Phase 2
0.7778	Intermediate Similarity	NPD4966	Approved
0.7778	Intermediate Similarity	NPD4965	Approved
0.7778	Intermediate Similarity	NPD1549	Phase 2
0.7771	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD3268	Approved
0.7765	Intermediate Similarity	NPD7549	Discontinued
0.7764	Intermediate Similarity	NPD7819	Suspended
0.7733	Intermediate Similarity	NPD1933	Approved
0.773	Intermediate Similarity	NPD1548	Phase 1
0.7727	Intermediate Similarity	NPD1652	Phase 2
0.7712	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD4308	Phase 3
0.7688	Intermediate Similarity	NPD6599	Discontinued
0.7679	Intermediate Similarity	NPD7228	Approved
0.7677	Intermediate Similarity	NPD4628	Phase 3
0.7671	Intermediate Similarity	NPD1203	Approved
0.7669	Intermediate Similarity	NPD7768	Phase 2
0.7667	Intermediate Similarity	NPD1240	Approved
0.7651	Intermediate Similarity	NPD1296	Phase 2
0.7651	Intermediate Similarity	NPD6798	Discontinued
0.7647	Intermediate Similarity	NPD2796	Approved
0.764	Intermediate Similarity	NPD7411	Suspended
0.7639	Intermediate Similarity	NPD1535	Discovery
0.7613	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD6559	Discontinued
0.7597	Intermediate Similarity	NPD7266	Discontinued
0.7595	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD1247	Approved
0.7586	Intermediate Similarity	NPD1481	Phase 2
0.7566	Intermediate Similarity	NPD1607	Approved
0.7564	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD3266	Approved
0.7551	Intermediate Similarity	NPD3267	Approved
0.755	Intermediate Similarity	NPD943	Approved
0.7529	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD4908	Phase 1
0.7517	Intermediate Similarity	NPD1610	Phase 2
0.7515	Intermediate Similarity	NPD3749	Approved
0.75	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5124	Phase 1
0.75	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6355	Discontinued
0.75	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD8127	Discontinued
0.7471	Intermediate Similarity	NPD3751	Discontinued
0.7466	Intermediate Similarity	NPD9269	Phase 2
0.7466	Intermediate Similarity	NPD9717	Approved
0.7466	Intermediate Similarity	NPD1608	Approved
0.745	Intermediate Similarity	NPD3018	Phase 2
0.745	Intermediate Similarity	NPD9494	Approved
0.7448	Intermediate Similarity	NPD3496	Discontinued
0.7434	Intermediate Similarity	NPD4307	Phase 2
0.7434	Intermediate Similarity	NPD4060	Phase 1
0.7427	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD4357	Discontinued
0.7419	Intermediate Similarity	NPD6100	Approved
0.7419	Intermediate Similarity	NPD6099	Approved
0.7417	Intermediate Similarity	NPD2313	Discontinued
0.7417	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD5536	Phase 2
0.741	Intermediate Similarity	NPD6971	Discontinued
0.7407	Intermediate Similarity	NPD3226	Approved
0.74	Intermediate Similarity	NPD6832	Phase 2
0.74	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD7685	Pre-registration
0.7394	Intermediate Similarity	NPD4288	Approved
0.7391	Intermediate Similarity	NPD920	Approved
0.7389	Intermediate Similarity	NPD1243	Approved
0.7357	Intermediate Similarity	NPD228	Approved
0.7355	Intermediate Similarity	NPD7033	Discontinued
0.7353	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD7095	Approved
0.7342	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD4110	Phase 3
0.7333	Intermediate Similarity	NPD2861	Phase 2
0.7303	Intermediate Similarity	NPD411	Approved
0.7299	Intermediate Similarity	NPD7038	Approved
0.7299	Intermediate Similarity	NPD7039	Approved
0.7297	Intermediate Similarity	NPD2983	Phase 2
0.7297	Intermediate Similarity	NPD2982	Phase 2
0.7294	Intermediate Similarity	NPD5242	Approved
0.7294	Intermediate Similarity	NPD3926	Phase 2
0.7289	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4340	Discontinued
0.7267	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD2534	Approved
0.7267	Intermediate Similarity	NPD2532	Approved
0.7267	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD2533	Approved
0.7261	Intermediate Similarity	NPD2346	Discontinued
0.726	Intermediate Similarity	NPD17	Approved
0.7255	Intermediate Similarity	NPD4062	Phase 3
0.725	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD2799	Discontinued
0.7241	Intermediate Similarity	NPD1894	Discontinued
0.7237	Intermediate Similarity	NPD4625	Phase 3
0.7235	Intermediate Similarity	NPD3787	Discontinued
0.7235	Intermediate Similarity	NPD7229	Phase 3
0.7233	Intermediate Similarity	NPD8166	Discontinued
0.723	Intermediate Similarity	NPD2981	Phase 2
0.7212	Intermediate Similarity	NPD6386	Approved
0.7212	Intermediate Similarity	NPD6385	Approved
0.7208	Intermediate Similarity	NPD1558	Phase 1
0.72	Intermediate Similarity	NPD7240	Approved
0.7192	Intermediate Similarity	NPD9268	Approved
0.719	Intermediate Similarity	NPD3764	Approved
0.7186	Intermediate Similarity	NPD5353	Approved
0.7181	Intermediate Similarity	NPD4749	Approved
0.7176	Intermediate Similarity	NPD6959	Discontinued
0.7175	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1778	Approved
0.7134	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD8455	Phase 2
0.7123	Intermediate Similarity	NPD9545	Approved
0.7091	Intermediate Similarity	NPD3455	Phase 2
0.7091	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD5535	Approved
0.7063	Intermediate Similarity	NPD2800	Approved
0.7047	Intermediate Similarity	NPD1611	Approved
0.7045	Intermediate Similarity	NPD5953	Discontinued
0.7039	Intermediate Similarity	NPD1019	Discontinued
0.7034	Intermediate Similarity	NPD6671	Approved
0.7033	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD3687	Approved
0.703	Intermediate Similarity	NPD3686	Approved
0.7029	Intermediate Similarity	NPD7286	Phase 2
0.702	Intermediate Similarity	NPD1283	Approved
0.7018	Intermediate Similarity	NPD6746	Phase 2
0.7018	Intermediate Similarity	NPD5677	Discontinued
0.7014	Intermediate Similarity	NPD5283	Phase 1
0.7014	Intermediate Similarity	NPD1241	Discontinued
0.7012	Intermediate Similarity	NPD6273	Approved

Structure

NPC139839 OpenBabel07101719152D 22 24 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 -3.4641 -2.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 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 -0.0000 -2.0000 0.0000 C 0 0 0 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 1.7321 0.0000 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 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 -4.3301 -0.5000 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 0.8660 -0.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 21 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44479224
ChEMBL	CHEMBL1080242
ZINC

Physicochemical Properties

Molecular Weight:	298.08
ALogP:	-0.3351
MLogP:	2.78
XLogP:	2.622
# Rotatable Bonds:	6
Polar Surface Area:	75.99
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	22

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