NPASS Natural Product

Natural Product: NPC37392

Natural Product ID:	NPC37392
Common Name:	5-Hydroxy-7,8-Dimethoxyflavanone
IUPAC Name:	5-hydroxy-7,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C17H16O5
Standard InCHIKey:	VPGMCCIECGDASG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H16O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-7,9,13,19H,8H2,1-2H3
Canonical SMILES:	COc1c(OC)cc(c2c1OC(CC2=O)c1ccccc1)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
NPO10405	Beilschmiedia zenkeri	Species	Lauraceae	Eukaryota	Stem barks			PMID[19904919]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	9300	nM	19904919

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 NPC37392 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	295
0.1-0.2	1169
0.2-0.3	2358
0.3-0.4	5990
0.4-0.5	7078
0.5-0.6	2445
0.6-0.7	3253
0.7-0.8	4284
0.8-0.85	1761
0.85-0.9	1407
0.9-0.95	768
0.95-1	81

Similarity Score	Similarity Level	Natural Product ID
0.9866	High Similarity	NPC474208
0.9866	High Similarity	NPC48208
0.9866	High Similarity	NPC162869
0.9866	High Similarity	NPC474836
0.9866	High Similarity	NPC156057
0.9866	High Similarity	NPC475267
0.9865	High Similarity	NPC472909
0.9799	High Similarity	NPC235165
0.9799	High Similarity	NPC255106
0.9797	High Similarity	NPC472915
0.9796	High Similarity	NPC117579
0.9733	High Similarity	NPC472910
0.9733	High Similarity	NPC222814
0.9733	High Similarity	NPC99597
0.9733	High Similarity	NPC472913
0.9733	High Similarity	NPC472914
0.9733	High Similarity	NPC210084
0.9733	High Similarity	NPC96167
0.9733	High Similarity	NPC472911
0.9733	High Similarity	NPC181960
0.9733	High Similarity	NPC245758
0.9728	High Similarity	NPC338131
0.9669	High Similarity	NPC95936
0.9669	High Similarity	NPC250214
0.9669	High Similarity	NPC152904
0.9667	High Similarity	NPC472916
0.9664	High Similarity	NPC18727
0.9664	High Similarity	NPC280937
0.9662	High Similarity	NPC226973
0.9662	High Similarity	NPC208043
0.9662	High Similarity	NPC149614
0.9605	High Similarity	NPC263449
0.9603	High Similarity	NPC469584
0.9603	High Similarity	NPC470402
0.9603	High Similarity	NPC223787
0.9603	High Similarity	NPC78225
0.96	High Similarity	NPC226025
0.96	High Similarity	NPC213622
0.96	High Similarity	NPC31018
0.96	High Similarity	NPC255807
0.96	High Similarity	NPC2928
0.9597	High Similarity	NPC199100
0.9597	High Similarity	NPC219582
0.9597	High Similarity	NPC302950
0.9597	High Similarity	NPC120537
0.9597	High Similarity	NPC180234
0.9597	High Similarity	NPC236637
0.9595	High Similarity	NPC179183
0.9595	High Similarity	NPC306821
0.9542	High Similarity	NPC266314
0.9542	High Similarity	NPC474186
0.9542	High Similarity	NPC474187
0.9542	High Similarity	NPC308992
0.9536	High Similarity	NPC291878
0.9536	High Similarity	NPC303255
0.9536	High Similarity	NPC278778
0.9536	High Similarity	NPC191146
0.9536	High Similarity	NPC35038
0.9536	High Similarity	NPC195796
0.9536	High Similarity	NPC68093
0.9533	High Similarity	NPC86485
0.9533	High Similarity	NPC206238
0.9533	High Similarity	NPC47781
0.9533	High Similarity	NPC292214
0.9533	High Similarity	NPC231018
0.9533	High Similarity	NPC255350
0.9533	High Similarity	NPC176775
0.9533	High Similarity	NPC183878
0.9533	High Similarity	NPC22519
0.9533	High Similarity	NPC167091
0.9533	High Similarity	NPC274327
0.9533	High Similarity	NPC88645
0.9533	High Similarity	NPC145379
0.9533	High Similarity	NPC69394
0.9533	High Similarity	NPC271779
0.9533	High Similarity	NPC160951
0.953	High Similarity	NPC204515
0.953	High Similarity	NPC308451
0.953	High Similarity	NPC262623
0.9527	High Similarity	NPC328119
0.9527	High Similarity	NPC238366
0.9484	High Similarity	NPC224280
0.9484	High Similarity	NPC234052
0.9477	High Similarity	NPC475886
0.9477	High Similarity	NPC474287
0.9474	High Similarity	NPC36852
0.9474	High Similarity	NPC217677
0.9474	High Similarity	NPC471515
0.9474	High Similarity	NPC129684
0.9474	High Similarity	NPC241904
0.9474	High Similarity	NPC473272
0.9474	High Similarity	NPC291508
0.9474	High Similarity	NPC262286
0.9474	High Similarity	NPC476981
0.9474	High Similarity	NPC108456
0.9474	High Similarity	NPC299520
0.9474	High Similarity	NPC472598
0.9474	High Similarity	NPC284820
0.9474	High Similarity	NPC300727
0.9474	High Similarity	NPC27337
0.9474	High Similarity	NPC471479
0.9474	High Similarity	NPC165977
0.9474	High Similarity	NPC474055
0.947	High Similarity	NPC167815
0.947	High Similarity	NPC163780
0.947	High Similarity	NPC50715
0.947	High Similarity	NPC92659
0.947	High Similarity	NPC196439
0.947	High Similarity	NPC227325
0.947	High Similarity	NPC146165
0.947	High Similarity	NPC477503
0.947	High Similarity	NPC4455
0.947	High Similarity	NPC20830
0.947	High Similarity	NPC200761
0.947	High Similarity	NPC470327
0.947	High Similarity	NPC280339
0.947	High Similarity	NPC32557
0.947	High Similarity	NPC128863
0.947	High Similarity	NPC189960
0.947	High Similarity	NPC2476
0.947	High Similarity	NPC256612
0.947	High Similarity	NPC201136
0.947	High Similarity	NPC45849
0.947	High Similarity	NPC183597
0.947	High Similarity	NPC138360
0.9467	High Similarity	NPC131624
0.9467	High Similarity	NPC71334
0.9467	High Similarity	NPC161277
0.9467	High Similarity	NPC162313
0.9467	High Similarity	NPC241498
0.9467	High Similarity	NPC57030
0.9467	High Similarity	NPC301123
0.9467	High Similarity	NPC188203
0.9467	High Similarity	NPC257648
0.9467	High Similarity	NPC100887
0.9467	High Similarity	NPC275722
0.9467	High Similarity	NPC101996
0.9467	High Similarity	NPC120163
0.9467	High Similarity	NPC83508
0.9467	High Similarity	NPC477231
0.9467	High Similarity	NPC301323
0.9467	High Similarity	NPC275836
0.9467	High Similarity	NPC198826
0.9467	High Similarity	NPC293183
0.9467	High Similarity	NPC212678
0.9467	High Similarity	NPC39007
0.9467	High Similarity	NPC25270
0.9467	High Similarity	NPC156222
0.9467	High Similarity	NPC239128
0.9467	High Similarity	NPC256283
0.9467	High Similarity	NPC222830
0.9467	High Similarity	NPC187498
0.9467	High Similarity	NPC472912
0.9463	High Similarity	NPC62042
0.9463	High Similarity	NPC239363
0.9463	High Similarity	NPC61620
0.9463	High Similarity	NPC156953
0.9459	High Similarity	NPC10304
0.9459	High Similarity	NPC195202
0.9459	High Similarity	NPC63256
0.9423	High Similarity	NPC120593
0.9419	High Similarity	NPC273959
0.9419	High Similarity	NPC197168
0.9419	High Similarity	NPC475985
0.9416	High Similarity	NPC474351
0.9416	High Similarity	NPC475883
0.9412	High Similarity	NPC476242
0.9412	High Similarity	NPC329091
0.9408	High Similarity	NPC471500
0.9408	High Similarity	NPC472626
0.9408	High Similarity	NPC13858
0.9408	High Similarity	NPC470328
0.9408	High Similarity	NPC49824
0.9408	High Similarity	NPC209614
0.9408	High Similarity	NPC317383
0.9408	High Similarity	NPC178854
0.9408	High Similarity	NPC326037
0.9408	High Similarity	NPC138243
0.9408	High Similarity	NPC274730
0.9408	High Similarity	NPC201837
0.9408	High Similarity	NPC320825
0.9404	High Similarity	NPC250822
0.9404	High Similarity	NPC75279
0.9404	High Similarity	NPC213896
0.9404	High Similarity	NPC192083
0.9404	High Similarity	NPC276409
0.9404	High Similarity	NPC124714
0.94	High Similarity	NPC251110
0.94	High Similarity	NPC31363
0.94	High Similarity	NPC171010
0.9392	High Similarity	NPC46941
0.9392	High Similarity	NPC119660
0.9392	High Similarity	NPC93034
0.9392	High Similarity	NPC12200
0.9392	High Similarity	NPC62536
0.9392	High Similarity	NPC33265
0.9388	High Similarity	NPC472917
0.9363	High Similarity	NPC243877
0.9363	High Similarity	NPC14662
0.9359	High Similarity	NPC25361

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC37392 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	310
0.1-0.2	866
0.2-0.3	1558
0.3-0.4	2565
0.4-0.5	1933
0.5-0.6	1109
0.6-0.7	584
0.7-0.8	180
0.8-0.85	24
0.85-0.9	24
0.9-0.95	6
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9597	High Similarity	NPD1934	Approved
0.9533	High Similarity	NPD2801	Approved
0.9404	High Similarity	NPD2393	Clinical (unspecified phase)
0.9114	High Similarity	NPD6168	Clinical (unspecified phase)
0.9114	High Similarity	NPD6166	Phase 2
0.9114	High Similarity	NPD6167	Clinical (unspecified phase)
0.9103	High Similarity	NPD5494	Approved
0.9032	High Similarity	NPD3882	Suspended
0.8933	High Similarity	NPD1511	Approved
0.8912	High Similarity	NPD1552	Clinical (unspecified phase)
0.8912	High Similarity	NPD1550	Clinical (unspecified phase)
0.8889	High Similarity	NPD7074	Phase 3
0.8882	High Similarity	NPD3818	Discontinued
0.8851	High Similarity	NPD1549	Phase 2
0.8846	High Similarity	NPD3817	Phase 2
0.8841	High Similarity	NPD4338	Clinical (unspecified phase)
0.8827	High Similarity	NPD7054	Approved
0.8816	High Similarity	NPD1512	Approved
0.879	High Similarity	NPD4868	Clinical (unspecified phase)
0.8773	High Similarity	NPD7472	Approved
0.875	High Similarity	NPD4378	Clinical (unspecified phase)
0.871	High Similarity	NPD4380	Phase 2
0.8616	High Similarity	NPD7075	Discontinued
0.8616	High Similarity	NPD4381	Clinical (unspecified phase)
0.8614	High Similarity	NPD7808	Phase 3
0.8606	High Similarity	NPD6797	Phase 2
0.8598	High Similarity	NPD5844	Phase 1
0.8591	High Similarity	NPD2796	Approved
0.8554	High Similarity	NPD7251	Discontinued
0.8544	High Similarity	NPD7096	Clinical (unspecified phase)
0.8523	High Similarity	NPD1510	Phase 2
0.8519	High Similarity	NPD6232	Discontinued
0.8491	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD7473	Discontinued
0.8428	Intermediate Similarity	NPD7819	Suspended
0.8378	Intermediate Similarity	NPD1240	Approved
0.8375	Intermediate Similarity	NPD5402	Approved
0.8344	Intermediate Similarity	NPD1247	Approved
0.8344	Intermediate Similarity	NPD6959	Discontinued
0.8323	Intermediate Similarity	NPD6799	Approved
0.8302	Intermediate Similarity	NPD7411	Suspended
0.8274	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8267	Intermediate Similarity	NPD1607	Approved
0.8263	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.825	Intermediate Similarity	NPD6801	Discontinued
0.8199	Intermediate Similarity	NPD1465	Phase 2
0.8133	Intermediate Similarity	NPD1613	Approved
0.8133	Intermediate Similarity	NPD943	Approved
0.8133	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD3926	Phase 2
0.8125	Intermediate Similarity	NPD6599	Discontinued
0.8118	Intermediate Similarity	NPD6559	Discontinued
0.8105	Intermediate Similarity	NPD2935	Discontinued
0.8	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD919	Approved
0.7987	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7976	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7961	Intermediate Similarity	NPD447	Suspended
0.7949	Intermediate Similarity	NPD2800	Approved
0.7939	Intermediate Similarity	NPD3749	Approved
0.7937	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7937	Intermediate Similarity	NPD5403	Approved
0.7933	Intermediate Similarity	NPD3027	Phase 3
0.7925	Intermediate Similarity	NPD2533	Approved
0.7925	Intermediate Similarity	NPD2532	Approved
0.7925	Intermediate Similarity	NPD2534	Approved
0.7919	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD3750	Approved
0.7881	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD7768	Phase 2
0.7871	Intermediate Similarity	NPD1551	Phase 2
0.7843	Intermediate Similarity	NPD230	Phase 1
0.7834	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD5401	Approved
0.7802	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7797	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD4628	Phase 3
0.7778	Intermediate Similarity	NPD3751	Discontinued
0.7778	Intermediate Similarity	NPD1653	Approved
0.7756	Intermediate Similarity	NPD6100	Approved
0.7756	Intermediate Similarity	NPD6099	Approved
0.7751	Intermediate Similarity	NPD3787	Discontinued
0.775	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD1933	Approved
0.7716	Intermediate Similarity	NPD920	Approved
0.7709	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD2344	Approved
0.7697	Intermediate Similarity	NPD37	Approved
0.7692	Intermediate Similarity	NPD7199	Phase 2
0.7679	Intermediate Similarity	NPD6234	Discontinued
0.7673	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD4965	Approved
0.7665	Intermediate Similarity	NPD4967	Phase 2
0.7665	Intermediate Similarity	NPD4966	Approved
0.7644	Intermediate Similarity	NPD5953	Discontinued
0.7635	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD4908	Phase 1
0.763	Intermediate Similarity	NPD7286	Phase 2
0.7627	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD6190	Approved
0.7622	Intermediate Similarity	NPD3226	Approved
0.7602	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD2346	Discontinued
0.7593	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD6844	Discontinued
0.758	Intermediate Similarity	NPD2799	Discontinued
0.758	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD3748	Approved
0.7566	Intermediate Similarity	NPD2861	Phase 2
0.7566	Intermediate Similarity	NPD9494	Approved
0.7564	Intermediate Similarity	NPD6651	Approved
0.7557	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD2313	Discontinued
0.7517	Intermediate Similarity	NPD1610	Phase 2
0.7516	Intermediate Similarity	NPD2309	Approved
0.75	Intermediate Similarity	NPD5242	Approved
0.75	Intermediate Similarity	NPD5353	Approved
0.75	Intermediate Similarity	NPD1243	Approved
0.7485	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD7228	Approved
0.7469	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD7033	Discontinued
0.7453	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD5711	Approved
0.7442	Intermediate Similarity	NPD5710	Approved
0.7434	Intermediate Similarity	NPD1203	Approved
0.7432	Intermediate Similarity	NPD4363	Phase 3
0.7432	Intermediate Similarity	NPD4360	Phase 2
0.7425	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD7390	Discontinued
0.7419	Intermediate Similarity	NPD6782	Approved
0.7419	Intermediate Similarity	NPD6778	Approved
0.7419	Intermediate Similarity	NPD6777	Approved
0.7419	Intermediate Similarity	NPD6776	Approved
0.7419	Intermediate Similarity	NPD6779	Approved
0.7419	Intermediate Similarity	NPD6780	Approved
0.7419	Intermediate Similarity	NPD6781	Approved
0.7417	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD8313	Approved
0.7416	Intermediate Similarity	NPD8312	Approved
0.7403	Intermediate Similarity	NPD6832	Phase 2
0.7401	Intermediate Similarity	NPD7685	Pre-registration
0.7389	Intermediate Similarity	NPD8434	Phase 2
0.7389	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD6233	Phase 2
0.7365	Intermediate Similarity	NPD1548	Phase 1
0.7321	Intermediate Similarity	NPD6386	Approved
0.7321	Intermediate Similarity	NPD6385	Approved
0.7308	Intermediate Similarity	NPD3268	Approved
0.7308	Intermediate Similarity	NPD6798	Discontinued
0.7302	Intermediate Similarity	NPD7698	Approved
0.7302	Intermediate Similarity	NPD7696	Phase 3
0.7302	Intermediate Similarity	NPD7435	Discontinued
0.7302	Intermediate Similarity	NPD7697	Approved
0.7293	Intermediate Similarity	NPD8150	Discontinued
0.7273	Intermediate Similarity	NPD2798	Approved
0.7263	Intermediate Similarity	NPD7549	Discontinued
0.7263	Intermediate Similarity	NPD7870	Phase 2
0.7263	Intermediate Similarity	NPD7871	Phase 2
0.7258	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD2403	Approved
0.7244	Intermediate Similarity	NPD4625	Phase 3
0.7241	Intermediate Similarity	NPD7229	Phase 3
0.7237	Intermediate Similarity	NPD9717	Approved
0.7237	Intermediate Similarity	NPD1608	Approved
0.7226	Intermediate Similarity	NPD3018	Phase 2
0.7222	Intermediate Similarity	NPD2424	Discontinued
0.7216	Intermediate Similarity	NPD7783	Phase 2
0.7216	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD4357	Discontinued
0.7208	Intermediate Similarity	NPD2797	Approved
0.7202	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD8151	Discontinued
0.719	Intermediate Similarity	NPD4749	Approved
0.7188	Intermediate Similarity	NPD7584	Approved
0.7181	Intermediate Similarity	NPD5536	Phase 2
0.7178	Intermediate Similarity	NPD2654	Approved
0.7178	Intermediate Similarity	NPD1652	Phase 2
0.7171	Intermediate Similarity	NPD422	Phase 1
0.717	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD5124	Phase 1
0.717	Intermediate Similarity	NPD6355	Discontinued
0.7169	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD6823	Phase 2
0.7151	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD6535	Approved
0.7151	Intermediate Similarity	NPD6534	Approved
0.715	Intermediate Similarity	NPD7701	Phase 2
0.7143	Intermediate Similarity	NPD4308	Phase 3
0.7134	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD4110	Phase 3
0.7124	Intermediate Similarity	NPD9269	Phase 2
0.7112	Intermediate Similarity	NPD4361	Phase 2
0.7112	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD7039	Approved
0.7111	Intermediate Similarity	NPD7240	Approved
0.7111	Intermediate Similarity	NPD7038	Approved

Structure

CID37392 OpenBabel06191715362D 22 24 0 0 1 0 0 0 0 0999 V2000 -4.3301 0.5000 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 3.4641 -1.0000 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 0.8660 1.5000 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 1.7321 -0.0000 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 0.8660 0.5000 0.0000 C 0 0 3 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 1.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 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 -1.7321 3.0000 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 -1.0000 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 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	13963770
ChEMBL	CHEMBL1082119
ZINC

Physicochemical Properties

Molecular Weight:	300.10
ALogP:	-0.9974
MLogP:	2.78
XLogP:	2.568
# Rotatable Bonds:	6
Polar Surface Area:	64.99
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	22

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