NPASS Natural Product

Natural Product: NPC15329

Natural Product ID:	NPC15329
Common Name:	Isodidymocarpin
IUPAC Name:	(E)-1-(2,4-dihydroxy-3,5,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
Synonyms:	isodidymocarpin
Molecular Formula:	C18H18O6
Standard InCHIKey:	VVRYLGPIHBOLAX-MDZDMXLPSA-N
Standard InCHI:	InChI=1S/C18H18O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)15(21)18(16)24-3/h4-10,20-21H,1-3H3/b10-9+
Canonical SMILES:	COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1OC)O)OC
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
NPO1635	Didymocarpus pedicellata	Species	Gesneriaceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	IC50	=	11100	nM	19013795

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 NPC15329 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	288
0.1-0.2	1228
0.2-0.3	2724
0.3-0.4	6649
0.4-0.5	6293
0.5-0.6	2426
0.6-0.7	3808
0.7-0.8	4271
0.8-0.85	1869
0.85-0.9	901
0.9-0.95	390
0.95-1	42

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC131451
0.993	High Similarity	NPC92722
0.993	High Similarity	NPC102003
0.9789	High Similarity	NPC93034
0.9789	High Similarity	NPC119660
0.972	High Similarity	NPC287395
0.972	High Similarity	NPC183655
0.9718	High Similarity	NPC165389
0.9658	High Similarity	NPC124714
0.9592	High Similarity	NPC20830
0.9592	High Similarity	NPC256612
0.9589	High Similarity	NPC245382
0.9589	High Similarity	NPC100263
0.9589	High Similarity	NPC121522
0.9589	High Similarity	NPC291802
0.9589	High Similarity	NPC209487
0.9589	High Similarity	NPC269451
0.9589	High Similarity	NPC181209
0.9589	High Similarity	NPC100971
0.9589	High Similarity	NPC216769
0.9589	High Similarity	NPC131266
0.9589	High Similarity	NPC35763
0.9577	High Similarity	NPC142165
0.9527	High Similarity	NPC472916
0.9524	High Similarity	NPC255350
0.9524	High Similarity	NPC274327
0.9524	High Similarity	NPC231018
0.9524	High Similarity	NPC183878
0.9524	High Similarity	NPC145379
0.9524	High Similarity	NPC69394
0.9524	High Similarity	NPC22519
0.9524	High Similarity	NPC160951
0.9524	High Similarity	NPC47781
0.9524	High Similarity	NPC250557
0.9524	High Similarity	NPC176775
0.9521	High Similarity	NPC19980
0.9521	High Similarity	NPC45291
0.9521	High Similarity	NPC262623
0.9507	High Similarity	NPC254659
0.9507	High Similarity	NPC119663
0.9507	High Similarity	NPC471417
0.9504	High Similarity	NPC58229
0.9459	High Similarity	NPC128863
0.9459	High Similarity	NPC163780
0.9459	High Similarity	NPC167815
0.9459	High Similarity	NPC2476
0.9459	High Similarity	NPC50715
0.9459	High Similarity	NPC227325
0.9459	High Similarity	NPC2928
0.9459	High Similarity	NPC201136
0.9459	High Similarity	NPC4455
0.9459	High Similarity	NPC134287
0.9459	High Similarity	NPC130589
0.9459	High Similarity	NPC208197
0.9459	High Similarity	NPC213622
0.9459	High Similarity	NPC146165
0.9459	High Similarity	NPC92659
0.9459	High Similarity	NPC138360
0.9459	High Similarity	NPC196439
0.9459	High Similarity	NPC280339
0.9459	High Similarity	NPC183597
0.9459	High Similarity	NPC39184
0.9456	High Similarity	NPC71334
0.9456	High Similarity	NPC120163
0.9456	High Similarity	NPC198826
0.9456	High Similarity	NPC275836
0.9456	High Similarity	NPC212678
0.9456	High Similarity	NPC293183
0.9456	High Similarity	NPC162313
0.9456	High Similarity	NPC156222
0.9456	High Similarity	NPC131624
0.9456	High Similarity	NPC25270
0.9456	High Similarity	NPC222830
0.9456	High Similarity	NPC239128
0.9456	High Similarity	NPC39732
0.9456	High Similarity	NPC187498
0.9456	High Similarity	NPC83508
0.9456	High Similarity	NPC57030
0.9456	High Similarity	NPC241498
0.9456	High Similarity	NPC256283
0.9456	High Similarity	NPC60972
0.9456	High Similarity	NPC100887
0.9456	High Similarity	NPC301323
0.9456	High Similarity	NPC188203
0.9456	High Similarity	NPC275722
0.9452	High Similarity	NPC239363
0.9452	High Similarity	NPC156953
0.9452	High Similarity	NPC472279
0.9452	High Similarity	NPC10467
0.9444	High Similarity	NPC143903
0.9444	High Similarity	NPC226987
0.9441	High Similarity	NPC207732
0.9437	High Similarity	NPC284556
0.9437	High Similarity	NPC312256
0.9437	High Similarity	NPC301178
0.94	High Similarity	NPC195832
0.9396	High Similarity	NPC474167
0.9396	High Similarity	NPC470762
0.9396	High Similarity	NPC292107
0.9396	High Similarity	NPC49824
0.9392	High Similarity	NPC472915
0.9392	High Similarity	NPC88645
0.9392	High Similarity	NPC250822
0.9392	High Similarity	NPC292214
0.9392	High Similarity	NPC206238
0.9392	High Similarity	NPC167091
0.9392	High Similarity	NPC276409
0.9392	High Similarity	NPC271779
0.9392	High Similarity	NPC75279
0.9388	High Similarity	NPC308451
0.9388	High Similarity	NPC226973
0.9388	High Similarity	NPC208043
0.9384	High Similarity	NPC264550
0.9384	High Similarity	NPC69430
0.9384	High Similarity	NPC200060
0.9384	High Similarity	NPC40290
0.9384	High Similarity	NPC142876
0.9384	High Similarity	NPC139293
0.9384	High Similarity	NPC195763
0.9384	High Similarity	NPC264289
0.9384	High Similarity	NPC333691
0.9371	High Similarity	NPC287722
0.9366	High Similarity	NPC110419
0.9338	High Similarity	NPC476980
0.9333	High Similarity	NPC203891
0.9333	High Similarity	NPC189179
0.9333	High Similarity	NPC110070
0.9333	High Similarity	NPC78103
0.9333	High Similarity	NPC470402
0.9333	High Similarity	NPC101830
0.9333	High Similarity	NPC474208
0.9333	High Similarity	NPC78225
0.9333	High Similarity	NPC36852
0.9333	High Similarity	NPC474836
0.9333	High Similarity	NPC262286
0.9333	High Similarity	NPC75215
0.9333	High Similarity	NPC96167
0.9333	High Similarity	NPC472910
0.9333	High Similarity	NPC245758
0.9333	High Similarity	NPC472914
0.9333	High Similarity	NPC224137
0.9333	High Similarity	NPC99597
0.9333	High Similarity	NPC162869
0.9333	High Similarity	NPC48208
0.9333	High Similarity	NPC472911
0.9333	High Similarity	NPC210084
0.9333	High Similarity	NPC222814
0.9333	High Similarity	NPC156057
0.9333	High Similarity	NPC93376
0.9333	High Similarity	NPC472913
0.9333	High Similarity	NPC475267
0.9333	High Similarity	NPC227192
0.9329	High Similarity	NPC201451
0.9329	High Similarity	NPC44079
0.9329	High Similarity	NPC26227
0.9324	High Similarity	NPC180234
0.9324	High Similarity	NPC120537
0.9324	High Similarity	NPC477231
0.9324	High Similarity	NPC161277
0.9324	High Similarity	NPC257648
0.9324	High Similarity	NPC142540
0.9324	High Similarity	NPC199100
0.9324	High Similarity	NPC101996
0.9324	High Similarity	NPC39007
0.932	High Similarity	NPC306821
0.932	High Similarity	NPC45873
0.932	High Similarity	NPC184136
0.9315	High Similarity	NPC203747
0.9315	High Similarity	NPC194653
0.9315	High Similarity	NPC139364
0.9315	High Similarity	NPC80710
0.9315	High Similarity	NPC218490
0.9315	High Similarity	NPC254702
0.9296	High Similarity	NPC50823
0.9276	High Similarity	NPC258331
0.9272	High Similarity	NPC25495
0.9272	High Similarity	NPC9609
0.9272	High Similarity	NPC261004
0.9272	High Similarity	NPC19687
0.9272	High Similarity	NPC18607
0.9272	High Similarity	NPC143828
0.9272	High Similarity	NPC4481
0.9272	High Similarity	NPC176300
0.9272	High Similarity	NPC253634
0.9272	High Similarity	NPC95936
0.9272	High Similarity	NPC250214
0.9272	High Similarity	NPC22472
0.9272	High Similarity	NPC191459
0.9272	High Similarity	NPC130894
0.9272	High Similarity	NPC288669
0.9272	High Similarity	NPC152166
0.9272	High Similarity	NPC193842
0.9272	High Similarity	NPC7846
0.9272	High Similarity	NPC300943
0.9272	High Similarity	NPC204854
0.9272	High Similarity	NPC18772
0.9272	High Similarity	NPC105242
0.9272	High Similarity	NPC115798
0.9267	High Similarity	NPC265511
0.9267	High Similarity	NPC68093

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC15329 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	312
0.1-0.2	895
0.2-0.3	1599
0.3-0.4	2700
0.4-0.5	1878
0.5-0.6	1137
0.6-0.7	468
0.7-0.8	124
0.8-0.85	35
0.85-0.9	10
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9524	High Similarity	NPD2801	Approved
0.9139	High Similarity	NPD3882	Suspended
0.9067	High Similarity	NPD1934	Approved
0.8912	High Similarity	NPD1511	Approved
0.8882	High Similarity	NPD2393	Clinical (unspecified phase)
0.8792	High Similarity	NPD1512	Approved
0.8625	High Similarity	NPD3818	Discontinued
0.8616	High Similarity	NPD6166	Phase 2
0.8616	High Similarity	NPD6168	Clinical (unspecified phase)
0.8616	High Similarity	NPD6167	Clinical (unspecified phase)
0.8601	High Similarity	NPD943	Approved
0.8601	High Similarity	NPD1240	Approved
0.8581	High Similarity	NPD3817	Phase 2
0.8493	Intermediate Similarity	NPD1510	Phase 2
0.8491	Intermediate Similarity	NPD6232	Discontinued
0.8483	Intermediate Similarity	NPD1607	Approved
0.8481	Intermediate Similarity	NPD5494	Approved
0.8476	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8457	Intermediate Similarity	NPD7054	Approved
0.8447	Intermediate Similarity	NPD7473	Discontinued
0.8442	Intermediate Similarity	NPD4380	Phase 2
0.8408	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8405	Intermediate Similarity	NPD7472	Approved
0.8405	Intermediate Similarity	NPD7074	Phase 3
0.8355	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8311	Intermediate Similarity	NPD2935	Discontinued
0.8289	Intermediate Similarity	NPD6799	Approved
0.8242	Intermediate Similarity	NPD6797	Phase 2
0.82	Intermediate Similarity	NPD1549	Phase 2
0.8193	Intermediate Similarity	NPD7251	Discontinued
0.8163	Intermediate Similarity	NPD230	Phase 1
0.8144	Intermediate Similarity	NPD7808	Phase 3
0.8133	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD7075	Discontinued
0.8125	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8117	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8113	Intermediate Similarity	NPD5402	Approved
0.8086	Intermediate Similarity	NPD1247	Approved
0.8079	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8067	Intermediate Similarity	NPD2796	Approved
0.805	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.805	Intermediate Similarity	NPD1465	Phase 2
0.8014	Intermediate Similarity	NPD3027	Phase 3
0.8013	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD5844	Phase 1
0.8	Intermediate Similarity	NPD9494	Approved
0.7988	Intermediate Similarity	NPD3926	Phase 2
0.7975	Intermediate Similarity	NPD6599	Discontinued
0.7972	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7937	Intermediate Similarity	NPD7819	Suspended
0.7919	Intermediate Similarity	NPD447	Suspended
0.7917	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD2532	Approved
0.7885	Intermediate Similarity	NPD2534	Approved
0.7885	Intermediate Similarity	NPD2533	Approved
0.7875	Intermediate Similarity	NPD6801	Discontinued
0.7857	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD7411	Suspended
0.7792	Intermediate Similarity	NPD2800	Approved
0.7778	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7759	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7748	Intermediate Similarity	NPD6651	Approved
0.7744	Intermediate Similarity	NPD919	Approved
0.7712	Intermediate Similarity	NPD1551	Phase 2
0.7703	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6190	Approved
0.7692	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7673	Intermediate Similarity	NPD5403	Approved
0.7661	Intermediate Similarity	NPD6559	Discontinued
0.7655	Intermediate Similarity	NPD9269	Phase 2
0.7651	Intermediate Similarity	NPD6959	Discontinued
0.7647	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD3750	Approved
0.7616	Intermediate Similarity	NPD1613	Approved
0.7616	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD3749	Approved
0.7548	Intermediate Similarity	NPD2344	Approved
0.7547	Intermediate Similarity	NPD5401	Approved
0.753	Intermediate Similarity	NPD6234	Discontinued
0.7516	Intermediate Similarity	NPD1653	Approved
0.7516	Intermediate Similarity	NPD4628	Phase 3
0.7515	Intermediate Similarity	NPD7768	Phase 2
0.7515	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD4357	Discontinued
0.7483	Intermediate Similarity	NPD5536	Phase 2
0.7472	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD5242	Approved
0.7453	Intermediate Similarity	NPD920	Approved
0.7452	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD1933	Approved
0.7439	Intermediate Similarity	NPD37	Approved
0.7427	Intermediate Similarity	NPD3751	Discontinued
0.7419	Intermediate Similarity	NPD2799	Discontinued
0.74	Intermediate Similarity	NPD3018	Phase 2
0.7399	Intermediate Similarity	NPD5953	Discontinued
0.7384	Intermediate Similarity	NPD7286	Phase 2
0.7383	Intermediate Similarity	NPD1203	Approved
0.7379	Intermediate Similarity	NPD9268	Approved
0.7378	Intermediate Similarity	NPD6386	Approved
0.7378	Intermediate Similarity	NPD6385	Approved
0.7377	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD7390	Discontinued
0.7368	Intermediate Similarity	NPD2313	Discontinued
0.7362	Intermediate Similarity	NPD3226	Approved
0.7358	Intermediate Similarity	NPD2309	Approved
0.7356	Intermediate Similarity	NPD7685	Pre-registration
0.7349	Intermediate Similarity	NPD5353	Approved
0.7342	Intermediate Similarity	NPD2654	Approved
0.7342	Intermediate Similarity	NPD1243	Approved
0.7337	Intermediate Similarity	NPD7199	Phase 2
0.7333	Intermediate Similarity	NPD2798	Approved
0.7329	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD2346	Discontinued
0.7308	Intermediate Similarity	NPD3748	Approved
0.7305	Intermediate Similarity	NPD4967	Phase 2
0.7305	Intermediate Similarity	NPD4965	Approved
0.7305	Intermediate Similarity	NPD4966	Approved
0.7294	Intermediate Similarity	NPD5710	Approved
0.7294	Intermediate Similarity	NPD3787	Discontinued
0.7294	Intermediate Similarity	NPD5711	Approved
0.7261	Intermediate Similarity	NPD6099	Approved
0.7261	Intermediate Similarity	NPD6100	Approved
0.7251	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD2983	Phase 2
0.7248	Intermediate Similarity	NPD2982	Phase 2
0.7237	Intermediate Similarity	NPD6832	Phase 2
0.7226	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD7228	Approved
0.7205	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD6777	Approved
0.7189	Intermediate Similarity	NPD6781	Approved
0.7189	Intermediate Similarity	NPD6778	Approved
0.7189	Intermediate Similarity	NPD6782	Approved
0.7189	Intermediate Similarity	NPD6776	Approved
0.7189	Intermediate Similarity	NPD6780	Approved
0.7189	Intermediate Similarity	NPD6779	Approved
0.7183	Intermediate Similarity	NPD228	Approved
0.7181	Intermediate Similarity	NPD2981	Phase 2
0.7181	Intermediate Similarity	NPD3972	Approved
0.7181	Intermediate Similarity	NPD9717	Approved
0.7179	Intermediate Similarity	NPD2899	Discontinued
0.7172	Intermediate Similarity	NPD9493	Approved
0.7152	Intermediate Similarity	NPD1470	Approved
0.7126	Intermediate Similarity	NPD6844	Discontinued
0.7119	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD9545	Approved
0.7074	Intermediate Similarity	NPD7435	Discontinued
0.7056	Intermediate Similarity	NPD8150	Discontinued
0.7056	Intermediate Similarity	NPD8434	Phase 2
0.7048	Intermediate Similarity	NPD824	Approved
0.7048	Intermediate Similarity	NPD7458	Discontinued
0.7044	Intermediate Similarity	NPD5408	Approved
0.7044	Intermediate Similarity	NPD5406	Approved
0.7044	Intermediate Similarity	NPD5404	Approved
0.7044	Intermediate Similarity	NPD5405	Approved
0.7032	Intermediate Similarity	NPD411	Approved
0.7013	Intermediate Similarity	NPD4908	Phase 1
0.7011	Intermediate Similarity	NPD6535	Approved
0.7011	Intermediate Similarity	NPD2403	Approved
0.7011	Intermediate Similarity	NPD6534	Approved
0.7	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7266	Discontinued
0.7	Intermediate Similarity	NPD1201	Approved
0.7	Intermediate Similarity	NPD422	Phase 1
0.6987	Remote Similarity	NPD6233	Phase 2
0.6984	Remote Similarity	NPD7696	Phase 3
0.6984	Remote Similarity	NPD7697	Approved
0.6984	Remote Similarity	NPD7698	Approved
0.6983	Remote Similarity	NPD8312	Approved
0.6983	Remote Similarity	NPD8313	Approved
0.6979	Remote Similarity	NPD8151	Discontinued
0.697	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD5283	Phase 1
0.6959	Remote Similarity	NPD1548	Phase 1
0.6954	Remote Similarity	NPD1608	Approved
0.6947	Remote Similarity	NPD7870	Phase 2
0.6947	Remote Similarity	NPD7871	Phase 2
0.6946	Remote Similarity	NPD3455	Phase 2
0.6939	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD6823	Phase 2
0.6927	Remote Similarity	NPD7701	Phase 2
0.6923	Remote Similarity	NPD3764	Approved
0.6923	Remote Similarity	NPD3268	Approved
0.6923	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD7699	Phase 2
0.6898	Remote Similarity	NPD7700	Phase 2
0.6894	Remote Similarity	NPD3540	Phase 1
0.6887	Remote Similarity	NPD1610	Phase 2
0.6875	Remote Similarity	NPD4308	Phase 3
0.6875	Remote Similarity	NPD7033	Discontinued
0.6863	Remote Similarity	NPD1876	Approved

Structure

CID15329 OpenBabel06191715342D 24 25 0 0 0 0 0 0 0 0999 V2000 1.7321 2.0000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 3.4641 0.0000 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 2.5981 0.5000 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 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 0.8660 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 0.0000 -0.0000 0.0000 C 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 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 -2.5000 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 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	21679828
ChEMBL	CHEMBL505666
ZINC

Physicochemical Properties

Molecular Weight:	330.11
ALogP:	-0.9787
MLogP:	2.78
XLogP:	3.45
# Rotatable Bonds:	11
Polar Surface Area:	85.22
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	24

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