NPASS Natural Product

Natural Product: NPC171010

Natural Product ID:	NPC171010
Common Name:	1,6,7-Trihydroxy-2,3-Dimethoxyxanthone
IUPAC Name:	1,6,7-trihydroxy-2,3-dimethoxyxanthen-9-one
Synonyms:
Molecular Formula:	C15H12O7
Standard InCHIKey:	TZKSXJLHDJMYHG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H12O7/c1-20-11-5-10-12(14(19)15(11)21-2)13(18)6-3-7(16)8(17)4-9(6)22-10/h3-5,16-17,19H,1-2H3
Canonical SMILES:	COc1cc2oc3cc(O)c(cc3c(=O)c2c(c1OC)O)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
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota	Aerial parts			PMID[24042007]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT34	Cell Line	BV-2	Mus musculus	Inhibition	>	80	%	18809936

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 NPC171010 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	331
0.1-0.2	1346
0.2-0.3	3076
0.3-0.4	7267
0.4-0.5	5497
0.5-0.6	2469
0.6-0.7	3586
0.7-0.8	4031
0.8-0.85	1768
0.85-0.9	912
0.9-0.95	523
0.95-1	83

Similarity Score	Similarity Level	Natural Product ID
0.9931	High Similarity	NPC161277
0.9931	High Similarity	NPC101996
0.9931	High Similarity	NPC39007
0.9863	High Similarity	NPC271779
0.9863	High Similarity	NPC88645
0.9863	High Similarity	NPC167091
0.9863	High Similarity	NPC292214
0.9863	High Similarity	NPC206238
0.9795	High Similarity	NPC180234
0.9795	High Similarity	NPC120537
0.9795	High Similarity	NPC199100
0.9793	High Similarity	NPC179183
0.9793	High Similarity	NPC248102
0.9726	High Similarity	NPC251110
0.9726	High Similarity	NPC149614
0.9722	High Similarity	NPC207729
0.9664	High Similarity	NPC262286
0.9664	High Similarity	NPC36852
0.9664	High Similarity	NPC99597
0.9664	High Similarity	NPC210084
0.9662	High Similarity	NPC2928
0.9658	High Similarity	NPC62042
0.9658	High Similarity	NPC61620
0.9658	High Similarity	NPC29231
0.9655	High Similarity	NPC194856
0.9597	High Similarity	NPC255106
0.9597	High Similarity	NPC472916
0.9597	High Similarity	NPC235165
0.9597	High Similarity	NPC138243
0.9592	High Similarity	NPC117579
0.9589	High Similarity	NPC294502
0.9589	High Similarity	NPC200221
0.9586	High Similarity	NPC77378
0.9533	High Similarity	NPC222814
0.9533	High Similarity	NPC78225
0.9533	High Similarity	NPC96167
0.9533	High Similarity	NPC474836
0.9533	High Similarity	NPC241904
0.9533	High Similarity	NPC162869
0.9533	High Similarity	NPC469584
0.9533	High Similarity	NPC48208
0.9533	High Similarity	NPC472913
0.9533	High Similarity	NPC245758
0.9533	High Similarity	NPC472914
0.9533	High Similarity	NPC475267
0.9533	High Similarity	NPC474208
0.9533	High Similarity	NPC300727
0.9533	High Similarity	NPC156057
0.9533	High Similarity	NPC472910
0.9533	High Similarity	NPC472911
0.953	High Similarity	NPC208197
0.953	High Similarity	NPC20830
0.953	High Similarity	NPC113906
0.953	High Similarity	NPC256612
0.9527	High Similarity	NPC131624
0.9527	High Similarity	NPC256283
0.9527	High Similarity	NPC71334
0.9527	High Similarity	NPC293183
0.9527	High Similarity	NPC120163
0.9527	High Similarity	NPC188203
0.9527	High Similarity	NPC275836
0.9527	High Similarity	NPC275722
0.9527	High Similarity	NPC142540
0.9527	High Similarity	NPC241498
0.9527	High Similarity	NPC100887
0.9527	High Similarity	NPC222830
0.9527	High Similarity	NPC212678
0.9527	High Similarity	NPC239128
0.9527	High Similarity	NPC198826
0.9527	High Similarity	NPC187498
0.9527	High Similarity	NPC83508
0.9527	High Similarity	NPC57030
0.9527	High Similarity	NPC301323
0.9527	High Similarity	NPC162313
0.9527	High Similarity	NPC25270
0.9527	High Similarity	NPC156222
0.9524	High Similarity	NPC45873
0.9521	High Similarity	NPC43669
0.9521	High Similarity	NPC183655
0.9521	High Similarity	NPC287395
0.9521	High Similarity	NPC276930
0.9521	High Similarity	NPC196277
0.9521	High Similarity	NPC272721
0.9474	High Similarity	NPC308992
0.947	High Similarity	NPC476242
0.9467	High Similarity	NPC191146
0.9467	High Similarity	NPC68093
0.9467	High Similarity	NPC274730
0.9463	High Similarity	NPC47781
0.9463	High Similarity	NPC22519
0.9463	High Similarity	NPC176775
0.9463	High Similarity	NPC250822
0.9463	High Similarity	NPC75279
0.9463	High Similarity	NPC160951
0.9463	High Similarity	NPC274327
0.9463	High Similarity	NPC255350
0.9463	High Similarity	NPC472915
0.9463	High Similarity	NPC145379
0.9463	High Similarity	NPC69394
0.9463	High Similarity	NPC183878
0.9463	High Similarity	NPC231018
0.9463	High Similarity	NPC280937
0.9463	High Similarity	NPC276409
0.9459	High Similarity	NPC204515
0.9459	High Similarity	NPC31363
0.9459	High Similarity	NPC45291
0.9459	High Similarity	NPC202157
0.9459	High Similarity	NPC19980
0.9456	High Similarity	NPC17286
0.9456	High Similarity	NPC296197
0.9456	High Similarity	NPC216318
0.9456	High Similarity	NPC259713
0.9452	High Similarity	NPC61871
0.9452	High Similarity	NPC55557
0.9452	High Similarity	NPC46941
0.9452	High Similarity	NPC30647
0.9448	High Similarity	NPC472917
0.9412	High Similarity	NPC83922
0.9412	High Similarity	NPC472448
0.9408	High Similarity	NPC14353
0.9408	High Similarity	NPC56085
0.9408	High Similarity	NPC476980
0.9408	High Similarity	NPC228785
0.9408	High Similarity	NPC263449
0.9404	High Similarity	NPC299520
0.9404	High Similarity	NPC223787
0.9404	High Similarity	NPC181960
0.9404	High Similarity	NPC129684
0.94	High Similarity	NPC196439
0.94	High Similarity	NPC117992
0.94	High Similarity	NPC138360
0.94	High Similarity	NPC37392
0.94	High Similarity	NPC230149
0.94	High Similarity	NPC50715
0.94	High Similarity	NPC4455
0.94	High Similarity	NPC57674
0.94	High Similarity	NPC213622
0.94	High Similarity	NPC2476
0.94	High Similarity	NPC44079
0.94	High Similarity	NPC472909
0.94	High Similarity	NPC280339
0.94	High Similarity	NPC167815
0.94	High Similarity	NPC256925
0.94	High Similarity	NPC146165
0.94	High Similarity	NPC201136
0.94	High Similarity	NPC163780
0.94	High Similarity	NPC26227
0.94	High Similarity	NPC128863
0.94	High Similarity	NPC201451
0.94	High Similarity	NPC183597
0.94	High Similarity	NPC168247
0.94	High Similarity	NPC227325
0.94	High Similarity	NPC152951
0.94	High Similarity	NPC92659
0.9396	High Similarity	NPC121522
0.9396	High Similarity	NPC477231
0.9396	High Similarity	NPC216769
0.9396	High Similarity	NPC257648
0.9396	High Similarity	NPC181209
0.9396	High Similarity	NPC100971
0.9396	High Similarity	NPC291802
0.9396	High Similarity	NPC39732
0.9396	High Similarity	NPC209487
0.9396	High Similarity	NPC302950
0.9396	High Similarity	NPC236637
0.9396	High Similarity	NPC131266
0.9396	High Similarity	NPC269451
0.9396	High Similarity	NPC219582
0.9396	High Similarity	NPC245382
0.9396	High Similarity	NPC100263
0.9396	High Similarity	NPC60972
0.9396	High Similarity	NPC35763
0.9392	High Similarity	NPC184136
0.9392	High Similarity	NPC306821
0.9392	High Similarity	NPC151473
0.9388	High Similarity	NPC12367
0.9388	High Similarity	NPC118726
0.9388	High Similarity	NPC120464
0.9384	High Similarity	NPC209278
0.9384	High Similarity	NPC231013
0.9346	High Similarity	NPC162668
0.9346	High Similarity	NPC61010
0.9346	High Similarity	NPC278052
0.9346	High Similarity	NPC266314
0.9346	High Similarity	NPC29876
0.9346	High Similarity	NPC258331
0.9346	High Similarity	NPC40491
0.9346	High Similarity	NPC167678
0.9342	High Similarity	NPC196879
0.9342	High Similarity	NPC100123
0.9342	High Similarity	NPC250214
0.9342	High Similarity	NPC152904
0.9342	High Similarity	NPC95936
0.9342	High Similarity	NPC193842
0.9342	High Similarity	NPC16935
0.9342	High Similarity	NPC55738
0.9338	High Similarity	NPC245546
0.9338	High Similarity	NPC98661
0.9338	High Similarity	NPC268161
0.9338	High Similarity	NPC474638

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC171010 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	337
0.1-0.2	942
0.2-0.3	1865
0.3-0.4	2675
0.4-0.5	1724
0.5-0.6	1013
0.6-0.7	441
0.7-0.8	111
0.8-0.85	33
0.85-0.9	16
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9463	High Similarity	NPD2801	Approved
0.9396	High Similarity	NPD1934	Approved
0.9116	High Similarity	NPD1511	Approved
0.9079	High Similarity	NPD2393	Clinical (unspecified phase)
0.8993	High Similarity	NPD1512	Approved
0.8961	High Similarity	NPD3882	Suspended
0.8805	High Similarity	NPD6166	Phase 2
0.8805	High Similarity	NPD6167	Clinical (unspecified phase)
0.8805	High Similarity	NPD6168	Clinical (unspecified phase)
0.8718	High Similarity	NPD4868	Clinical (unspecified phase)
0.871	High Similarity	NPD1465	Phase 2
0.8696	High Similarity	NPD3818	Discontinued
0.8671	High Similarity	NPD5494	Approved
0.8649	High Similarity	NPD1549	Phase 2
0.8589	High Similarity	NPD7074	Phase 3
0.8581	High Similarity	NPD1550	Clinical (unspecified phase)
0.8581	High Similarity	NPD1552	Clinical (unspecified phase)
0.8545	High Similarity	NPD4338	Clinical (unspecified phase)
0.8535	High Similarity	NPD3817	Phase 2
0.8528	High Similarity	NPD7054	Approved
0.8476	Intermediate Similarity	NPD7472	Approved
0.8446	Intermediate Similarity	NPD1510	Phase 2
0.8431	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8425	Intermediate Similarity	NPD943	Approved
0.8425	Intermediate Similarity	NPD1240	Approved
0.8397	Intermediate Similarity	NPD4380	Phase 2
0.8313	Intermediate Similarity	NPD6797	Phase 2
0.8313	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD7075	Discontinued
0.8311	Intermediate Similarity	NPD1607	Approved
0.8272	Intermediate Similarity	NPD1247	Approved
0.8263	Intermediate Similarity	NPD7251	Discontinued
0.8239	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8221	Intermediate Similarity	NPD6232	Discontinued
0.8214	Intermediate Similarity	NPD7808	Phase 3
0.8207	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8204	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8193	Intermediate Similarity	NPD5844	Phase 1
0.8182	Intermediate Similarity	NPD7473	Discontinued
0.8151	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8146	Intermediate Similarity	NPD2796	Approved
0.8129	Intermediate Similarity	NPD6799	Approved
0.8125	Intermediate Similarity	NPD7819	Suspended
0.8121	Intermediate Similarity	NPD230	Phase 1
0.8077	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD5402	Approved
0.8063	Intermediate Similarity	NPD6801	Discontinued
0.8054	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8054	Intermediate Similarity	NPD1613	Approved
0.8049	Intermediate Similarity	NPD6959	Discontinued
0.8039	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD447	Suspended
0.8	Intermediate Similarity	NPD7411	Suspended
0.7987	Intermediate Similarity	NPD2800	Approved
0.7963	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7952	Intermediate Similarity	NPD3926	Phase 2
0.7937	Intermediate Similarity	NPD6599	Discontinued
0.7927	Intermediate Similarity	NPD919	Approved
0.7908	Intermediate Similarity	NPD2935	Discontinued
0.787	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD3749	Approved
0.7843	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD6559	Discontinued
0.7821	Intermediate Similarity	NPD3750	Approved
0.7792	Intermediate Similarity	NPD1551	Phase 2
0.775	Intermediate Similarity	NPD920	Approved
0.775	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD9494	Approved
0.7702	Intermediate Similarity	NPD1653	Approved
0.7692	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD1933	Approved
0.7643	Intermediate Similarity	NPD1243	Approved
0.764	Intermediate Similarity	NPD5403	Approved
0.7628	Intermediate Similarity	NPD2344	Approved
0.7627	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD2533	Approved
0.7625	Intermediate Similarity	NPD2534	Approved
0.7625	Intermediate Similarity	NPD2532	Approved
0.7625	Intermediate Similarity	NPD5401	Approved
0.7616	Intermediate Similarity	NPD3027	Phase 3
0.7602	Intermediate Similarity	NPD3751	Discontinued
0.759	Intermediate Similarity	NPD7768	Phase 2
0.7564	Intermediate Similarity	NPD6099	Approved
0.7564	Intermediate Similarity	NPD6100	Approved
0.7546	Intermediate Similarity	NPD3226	Approved
0.7541	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD2346	Discontinued
0.75	Intermediate Similarity	NPD6234	Discontinued
0.75	Intermediate Similarity	NPD3748	Approved
0.75	Intermediate Similarity	NPD9269	Phase 2
0.7484	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD4628	Phase 3
0.7484	Intermediate Similarity	NPD6651	Approved
0.7467	Intermediate Similarity	NPD1203	Approved
0.7458	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD7286	Phase 2
0.7453	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD2313	Discontinued
0.745	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD2309	Approved
0.7438	Intermediate Similarity	NPD6190	Approved
0.7432	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD7199	Phase 2
0.7391	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD2799	Discontinued
0.7375	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD5953	Discontinued
0.7368	Intermediate Similarity	NPD3787	Discontinued
0.7326	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD1610	Phase 2
0.7305	Intermediate Similarity	NPD37	Approved
0.7299	Intermediate Similarity	NPD7228	Approved
0.7278	Intermediate Similarity	NPD4967	Phase 2
0.7278	Intermediate Similarity	NPD4965	Approved
0.7278	Intermediate Similarity	NPD4966	Approved
0.7267	Intermediate Similarity	NPD9717	Approved
0.7239	Intermediate Similarity	NPD7390	Discontinued
0.7232	Intermediate Similarity	NPD7685	Pre-registration
0.723	Intermediate Similarity	NPD9268	Approved
0.7225	Intermediate Similarity	NPD5242	Approved
0.7219	Intermediate Similarity	NPD5353	Approved
0.7208	Intermediate Similarity	NPD4908	Phase 1
0.7202	Intermediate Similarity	NPD6844	Discontinued
0.7197	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD2403	Approved
0.7168	Intermediate Similarity	NPD5710	Approved
0.7168	Intermediate Similarity	NPD5711	Approved
0.7166	Intermediate Similarity	NPD6777	Approved
0.7166	Intermediate Similarity	NPD6780	Approved
0.7166	Intermediate Similarity	NPD6782	Approved
0.7166	Intermediate Similarity	NPD6776	Approved
0.7166	Intermediate Similarity	NPD6779	Approved
0.7166	Intermediate Similarity	NPD6778	Approved
0.7166	Intermediate Similarity	NPD6781	Approved
0.7162	Intermediate Similarity	NPD1548	Phase 1
0.7157	Intermediate Similarity	NPD2899	Discontinued
0.7152	Intermediate Similarity	NPD1608	Approved
0.7151	Intermediate Similarity	NPD8313	Approved
0.7151	Intermediate Similarity	NPD8312	Approved
0.7127	Intermediate Similarity	NPD8434	Phase 2
0.7124	Intermediate Similarity	NPD1470	Approved
0.7115	Intermediate Similarity	NPD411	Approved
0.7115	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD6832	Phase 2
0.7091	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD422	Phase 1
0.7078	Intermediate Similarity	NPD2798	Approved
0.7063	Intermediate Similarity	NPD4308	Phase 3
0.7053	Intermediate Similarity	NPD7435	Discontinued
0.7047	Intermediate Similarity	NPD8151	Discontinued
0.7041	Intermediate Similarity	NPD6386	Approved
0.7041	Intermediate Similarity	NPD6385	Approved
0.7033	Intermediate Similarity	NPD8150	Discontinued
0.7032	Intermediate Similarity	NPD2861	Phase 2
0.703	Intermediate Similarity	NPD4357	Discontinued
0.7006	Intermediate Similarity	NPD3268	Approved
0.7005	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7549	Discontinued
0.6994	Remote Similarity	NPD2654	Approved
0.6993	Remote Similarity	NPD4749	Approved
0.6989	Remote Similarity	NPD4360	Phase 2
0.6989	Remote Similarity	NPD4363	Phase 3
0.6988	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.698	Remote Similarity	NPD5536	Phase 2
0.6975	Remote Similarity	NPD1471	Phase 3
0.6974	Remote Similarity	NPD1201	Approved
0.6963	Remote Similarity	NPD7697	Approved
0.6963	Remote Similarity	NPD7696	Phase 3
0.6963	Remote Similarity	NPD7698	Approved
0.6962	Remote Similarity	NPD6233	Phase 2
0.6957	Remote Similarity	NPD4287	Approved
0.6957	Remote Similarity	NPD7033	Discontinued
0.6954	Remote Similarity	NPD17	Approved
0.6943	Remote Similarity	NPD7584	Approved
0.6943	Remote Similarity	NPD4625	Phase 3
0.6941	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD9545	Approved
0.6928	Remote Similarity	NPD1481	Phase 2
0.6927	Remote Similarity	NPD1729	Discontinued
0.6927	Remote Similarity	NPD7870	Phase 2
0.6927	Remote Similarity	NPD7871	Phase 2
0.6923	Remote Similarity	NPD3018	Phase 2
0.6919	Remote Similarity	NPD4288	Approved
0.6919	Remote Similarity	NPD2296	Approved
0.6918	Remote Similarity	NPD228	Approved
0.6913	Remote Similarity	NPD9493	Approved
0.6911	Remote Similarity	NPD6823	Phase 2
0.6909	Remote Similarity	NPD2354	Approved
0.6907	Remote Similarity	NPD7701	Phase 2
0.6903	Remote Similarity	NPD2797	Approved
0.6899	Remote Similarity	NPD6798	Discontinued
0.6899	Remote Similarity	NPD3764	Approved
0.6898	Remote Similarity	NPD6535	Approved
0.6898	Remote Similarity	NPD6534	Approved

Structure

NPC171010 OpenBabel07101718302D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8660 2.5000 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 4.3301 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 -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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	12133316
ChEMBL	CHEMBL2436929
ZINC

Physicochemical Properties

Molecular Weight:	304.06
ALogP:	-1.9024
MLogP:	2.34
XLogP:	0.155
# Rotatable Bonds:	7
Polar Surface Area:	105.45
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	22

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