NPASS Natural Product

Natural Product: NPC193842

Natural Product ID:	NPC193842
Common Name:	Diplotrin A
IUPAC Name:	2-(2,5-dihydroxy-4-methoxyphenyl)-3,7,8-trimethoxychromen-4-one
Synonyms:	Diplotrin A
Molecular Formula:	C19H18O8
Standard InCHIKey:	SLQULBLJRHRPIS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H18O8/c1-23-13-6-5-9-15(22)19(26-4)17(27-16(9)18(13)25-3)10-7-12(21)14(24-2)8-11(10)20/h5-8,20-21H,1-4H3
Canonical SMILES:	COc1cc(O)c(cc1O)c1oc2c(OC)c(OC)ccc2c(=O)c1OC
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
NPO17263	Mimosa diplotricha	Species	Fabaceae	Eukaryota	whole plant	Taitung County, Taiwan	2009-MAY	PMID[21875046]
NPO17263	Mimosa diplotricha	Species	Fabaceae	Eukaryota	Aerial parts			PMID[21875046]

Biological Activity

Activity Type	# Activity
GI50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	GI50	>	10000	nM	21875046
NPT196	Cell Line	AGS	Homo sapiens	GI50	>	10000	nM	21875046
NPT139	Cell Line	HT-29	Homo sapiens	GI50	>	10000	nM	21875046
NPT306	Cell Line	PC-3	Homo sapiens	GI50	>	10000	nM	21875046

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 NPC193842 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	336
0.1-0.2	1311
0.2-0.3	3143
0.3-0.4	7234
0.4-0.5	5408
0.5-0.6	2631
0.6-0.7	3617
0.7-0.8	3954
0.8-0.85	1689
0.85-0.9	1027
0.9-0.95	410
0.95-1	129

Similarity Score	Similarity Level	Natural Product ID
0.9868	High Similarity	NPC261004
0.9868	High Similarity	NPC152166
0.9868	High Similarity	NPC115798
0.9868	High Similarity	NPC191459
0.9868	High Similarity	NPC22472
0.9868	High Similarity	NPC288669
0.9868	High Similarity	NPC4481
0.9868	High Similarity	NPC18772
0.9868	High Similarity	NPC130894
0.9868	High Similarity	NPC300943
0.9868	High Similarity	NPC9609
0.9868	High Similarity	NPC176300
0.9868	High Similarity	NPC253634
0.9868	High Similarity	NPC143828
0.9868	High Similarity	NPC7846
0.9868	High Similarity	NPC25495
0.9868	High Similarity	NPC204854
0.9868	High Similarity	NPC19687
0.9868	High Similarity	NPC105242
0.9868	High Similarity	NPC18607
0.9867	High Similarity	NPC268161
0.9801	High Similarity	NPC93376
0.9801	High Similarity	NPC287979
0.9801	High Similarity	NPC75215
0.9801	High Similarity	NPC29841
0.9801	High Similarity	NPC472438
0.9801	High Similarity	NPC163524
0.9801	High Similarity	NPC7973
0.9801	High Similarity	NPC78302
0.9801	High Similarity	NPC224137
0.9801	High Similarity	NPC305663
0.9801	High Similarity	NPC203891
0.9801	High Similarity	NPC101830
0.9801	High Similarity	NPC176665
0.9801	High Similarity	NPC227192
0.9801	High Similarity	NPC189179
0.9801	High Similarity	NPC110070
0.9801	High Similarity	NPC235215
0.9735	High Similarity	NPC49824
0.9735	High Similarity	NPC265511
0.9735	High Similarity	NPC200388
0.9735	High Similarity	NPC266960
0.9735	High Similarity	NPC98661
0.9735	High Similarity	NPC100916
0.9735	High Similarity	NPC292107
0.9735	High Similarity	NPC474520
0.9735	High Similarity	NPC55619
0.9735	High Similarity	NPC247017
0.9735	High Similarity	NPC178854
0.9735	High Similarity	NPC43243
0.9735	High Similarity	NPC245546
0.9669	High Similarity	NPC26227
0.9669	High Similarity	NPC256612
0.9669	High Similarity	NPC201451
0.9669	High Similarity	NPC44079
0.9669	High Similarity	NPC227325
0.9669	High Similarity	NPC167815
0.9669	High Similarity	NPC50715
0.9669	High Similarity	NPC20830
0.9669	High Similarity	NPC183597
0.9669	High Similarity	NPC4455
0.9669	High Similarity	NPC128863
0.9669	High Similarity	NPC214138
0.9669	High Similarity	NPC196439
0.9669	High Similarity	NPC208197
0.9669	High Similarity	NPC163780
0.9669	High Similarity	NPC201136
0.9669	High Similarity	NPC146165
0.9669	High Similarity	NPC2476
0.9669	High Similarity	NPC92659
0.9669	High Similarity	NPC32557
0.9669	High Similarity	NPC138360
0.9669	High Similarity	NPC280339
0.9669	High Similarity	NPC189960
0.9667	High Similarity	NPC142540
0.9608	High Similarity	NPC195832
0.9603	High Similarity	NPC69394
0.9603	High Similarity	NPC183878
0.9603	High Similarity	NPC270620
0.9603	High Similarity	NPC58382
0.9603	High Similarity	NPC22519
0.9603	High Similarity	NPC276409
0.9603	High Similarity	NPC176775
0.9603	High Similarity	NPC255350
0.9603	High Similarity	NPC274327
0.9603	High Similarity	NPC145379
0.9603	High Similarity	NPC78326
0.9603	High Similarity	NPC236223
0.9603	High Similarity	NPC231018
0.9603	High Similarity	NPC162351
0.9603	High Similarity	NPC47781
0.9603	High Similarity	NPC250822
0.9603	High Similarity	NPC75279
0.9603	High Similarity	NPC160951
0.9603	High Similarity	NPC246204
0.9603	High Similarity	NPC179126
0.9603	High Similarity	NPC86485
0.9545	High Similarity	NPC246478
0.9539	High Similarity	NPC213622
0.9536	High Similarity	NPC82325
0.9536	High Similarity	NPC100887
0.9536	High Similarity	NPC222830
0.9536	High Similarity	NPC131624
0.9536	High Similarity	NPC55205
0.9536	High Similarity	NPC198826
0.9536	High Similarity	NPC188203
0.9536	High Similarity	NPC239128
0.9536	High Similarity	NPC293183
0.9536	High Similarity	NPC39732
0.9536	High Similarity	NPC187498
0.9536	High Similarity	NPC83508
0.9536	High Similarity	NPC301123
0.9536	High Similarity	NPC212678
0.9536	High Similarity	NPC301323
0.9536	High Similarity	NPC241498
0.9536	High Similarity	NPC25270
0.9536	High Similarity	NPC162313
0.9536	High Similarity	NPC279989
0.9536	High Similarity	NPC123886
0.9536	High Similarity	NPC275722
0.9536	High Similarity	NPC156222
0.9536	High Similarity	NPC27208
0.9536	High Similarity	NPC256283
0.9536	High Similarity	NPC71334
0.9536	High Similarity	NPC120163
0.9536	High Similarity	NPC275836
0.9536	High Similarity	NPC57030
0.9536	High Similarity	NPC60972
0.9536	High Similarity	NPC134677
0.9494	High Similarity	NPC280493
0.9487	High Similarity	NPC470459
0.9477	High Similarity	NPC472916
0.947	High Similarity	NPC200740
0.947	High Similarity	NPC54394
0.947	High Similarity	NPC225731
0.947	High Similarity	NPC28274
0.947	High Similarity	NPC76376
0.947	High Similarity	NPC252933
0.947	High Similarity	NPC236769
0.947	High Similarity	NPC208043
0.947	High Similarity	NPC125062
0.947	High Similarity	NPC133953
0.947	High Similarity	NPC260895
0.947	High Similarity	NPC226973
0.947	High Similarity	NPC308451
0.947	High Similarity	NPC50403
0.943	High Similarity	NPC76482
0.9427	High Similarity	NPC470457
0.9419	High Similarity	NPC476980
0.9416	High Similarity	NPC470402
0.9412	High Similarity	NPC2928
0.9408	High Similarity	NPC39007
0.9408	High Similarity	NPC161277
0.9404	High Similarity	NPC306821
0.9404	High Similarity	NPC188871
0.9404	High Similarity	NPC149127
0.9404	High Similarity	NPC259058
0.9404	High Similarity	NPC286342
0.9404	High Similarity	NPC184136
0.9404	High Similarity	NPC201547
0.9404	High Similarity	NPC45873
0.9404	High Similarity	NPC50728
0.9404	High Similarity	NPC219330
0.9404	High Similarity	NPC166753
0.9404	High Similarity	NPC77858
0.9367	High Similarity	NPC470462
0.9359	High Similarity	NPC308992
0.9359	High Similarity	NPC258331
0.9355	High Similarity	NPC152904
0.9346	High Similarity	NPC250557
0.9346	High Similarity	NPC206238
0.9346	High Similarity	NPC88645
0.9346	High Similarity	NPC292214
0.9346	High Similarity	NPC271779
0.9346	High Similarity	NPC472915
0.9346	High Similarity	NPC167091
0.9346	High Similarity	NPC124714
0.9346	High Similarity	NPC280937
0.9342	High Similarity	NPC171010
0.9338	High Similarity	NPC48479
0.9338	High Similarity	NPC92722
0.9338	High Similarity	NPC259713
0.9338	High Similarity	NPC137062
0.9338	High Similarity	NPC270465
0.9338	High Similarity	NPC159103
0.9338	High Similarity	NPC195351
0.9338	High Similarity	NPC17286
0.9338	High Similarity	NPC183950
0.9338	High Similarity	NPC296197
0.9338	High Similarity	NPC102003
0.9338	High Similarity	NPC69752
0.9338	High Similarity	NPC177298
0.9338	High Similarity	NPC87125
0.9338	High Similarity	NPC181250
0.9338	High Similarity	NPC223579
0.9338	High Similarity	NPC52005
0.9338	High Similarity	NPC287101
0.9338	High Similarity	NPC216318
0.9338	High Similarity	NPC328119
0.9308	High Similarity	NPC470456

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC193842 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	347
0.1-0.2	917
0.2-0.3	1824
0.3-0.4	2677
0.4-0.5	1770
0.5-0.6	1025
0.6-0.7	428
0.7-0.8	124
0.8-0.85	25
0.85-0.9	17
0.9-0.95	6
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9603	High Similarity	NPD2801	Approved
0.9351	High Similarity	NPD3882	Suspended
0.9161	High Similarity	NPD3817	Phase 2
0.9139	High Similarity	NPD1512	Approved
0.9032	High Similarity	NPD1934	Approved
0.9024	High Similarity	NPD4338	Clinical (unspecified phase)
0.9007	High Similarity	NPD1511	Approved
0.8944	High Similarity	NPD6166	Phase 2
0.8944	High Similarity	NPD6168	Clinical (unspecified phase)
0.8944	High Similarity	NPD6167	Clinical (unspecified phase)
0.8854	High Similarity	NPD2393	Clinical (unspecified phase)
0.8834	High Similarity	NPD3818	Discontinued
0.8788	High Similarity	NPD6797	Phase 2
0.8735	High Similarity	NPD7251	Discontinued
0.8701	High Similarity	NPD4378	Clinical (unspecified phase)
0.8683	High Similarity	NPD7808	Phase 3
0.8679	High Similarity	NPD5402	Approved
0.8667	High Similarity	NPD7054	Approved
0.8614	High Similarity	NPD7472	Approved
0.8571	High Similarity	NPD7075	Discontinued
0.8553	High Similarity	NPD6801	Discontinued
0.8516	High Similarity	NPD6799	Approved
0.8509	High Similarity	NPD4868	Clinical (unspecified phase)
0.8503	High Similarity	NPD7074	Phase 3
0.8466	Intermediate Similarity	NPD5494	Approved
0.8428	Intermediate Similarity	NPD4380	Phase 2
0.8415	Intermediate Similarity	NPD1247	Approved
0.8385	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8272	Intermediate Similarity	NPD1465	Phase 2
0.8253	Intermediate Similarity	NPD6232	Discontinued
0.8239	Intermediate Similarity	NPD5403	Approved
0.8235	Intermediate Similarity	NPD1510	Phase 2
0.8235	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8228	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8225	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD7473	Discontinued
0.8204	Intermediate Similarity	NPD3926	Phase 2
0.8199	Intermediate Similarity	NPD6599	Discontinued
0.8194	Intermediate Similarity	NPD1549	Phase 2
0.8182	Intermediate Similarity	NPD2796	Approved
0.8129	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8113	Intermediate Similarity	NPD5401	Approved
0.8092	Intermediate Similarity	NPD943	Approved
0.8092	Intermediate Similarity	NPD1240	Approved
0.8072	Intermediate Similarity	NPD919	Approved
0.8049	Intermediate Similarity	NPD7819	Suspended
0.8012	Intermediate Similarity	NPD5844	Phase 1
0.7987	Intermediate Similarity	NPD1607	Approved
0.7927	Intermediate Similarity	NPD7411	Suspended
0.7925	Intermediate Similarity	NPD6190	Approved
0.7892	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD6959	Discontinued
0.7848	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD2935	Discontinued
0.7806	Intermediate Similarity	NPD230	Phase 1
0.7806	Intermediate Similarity	NPD447	Suspended
0.7791	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD6559	Discontinued
0.775	Intermediate Similarity	NPD3750	Approved
0.7746	Intermediate Similarity	NPD3751	Discontinued
0.7744	Intermediate Similarity	NPD1653	Approved
0.7712	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD2800	Approved
0.768	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD1613	Approved
0.7628	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD3787	Discontinued
0.761	Intermediate Similarity	NPD1551	Phase 2
0.7598	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD3749	Approved
0.7576	Intermediate Similarity	NPD920	Approved
0.7548	Intermediate Similarity	NPD3027	Phase 3
0.7532	Intermediate Similarity	NPD9494	Approved
0.7531	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD7768	Phase 2
0.75	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD3226	Approved
0.7469	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD1933	Approved
0.7457	Intermediate Similarity	NPD7199	Phase 2
0.7455	Intermediate Similarity	NPD2533	Approved
0.7455	Intermediate Similarity	NPD2534	Approved
0.7455	Intermediate Similarity	NPD2532	Approved
0.7453	Intermediate Similarity	NPD2344	Approved
0.7442	Intermediate Similarity	NPD6234	Discontinued
0.7438	Intermediate Similarity	NPD3748	Approved
0.7423	Intermediate Similarity	NPD4628	Phase 3
0.7421	Intermediate Similarity	NPD6651	Approved
0.7419	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD5953	Discontinued
0.7401	Intermediate Similarity	NPD7286	Phase 2
0.7394	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD2313	Discontinued
0.7374	Intermediate Similarity	NPD7685	Pre-registration
0.7363	Intermediate Similarity	NPD8434	Phase 2
0.7362	Intermediate Similarity	NPD1243	Approved
0.7349	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD6233	Phase 2
0.733	Intermediate Similarity	NPD2403	Approved
0.7329	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2799	Discontinued
0.7302	Intermediate Similarity	NPD6779	Approved
0.7302	Intermediate Similarity	NPD6778	Approved
0.7302	Intermediate Similarity	NPD6777	Approved
0.7302	Intermediate Similarity	NPD6782	Approved
0.7302	Intermediate Similarity	NPD6776	Approved
0.7302	Intermediate Similarity	NPD6780	Approved
0.7302	Intermediate Similarity	NPD6781	Approved
0.729	Intermediate Similarity	NPD1203	Approved
0.7284	Intermediate Similarity	NPD6100	Approved
0.7284	Intermediate Similarity	NPD6099	Approved
0.7277	Intermediate Similarity	NPD7435	Discontinued
0.7273	Intermediate Similarity	NPD2309	Approved
0.7261	Intermediate Similarity	NPD6832	Phase 2
0.7251	Intermediate Similarity	NPD6844	Discontinued
0.7251	Intermediate Similarity	NPD37	Approved
0.7239	Intermediate Similarity	NPD2346	Discontinued
0.7238	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD4966	Approved
0.7225	Intermediate Similarity	NPD4967	Phase 2
0.7225	Intermediate Similarity	NPD4965	Approved
0.7208	Intermediate Similarity	NPD9269	Phase 2
0.7186	Intermediate Similarity	NPD7390	Discontinued
0.7175	Intermediate Similarity	NPD5242	Approved
0.7174	Intermediate Similarity	NPD8150	Discontinued
0.717	Intermediate Similarity	NPD6798	Discontinued
0.7151	Intermediate Similarity	NPD7228	Approved
0.7143	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD2798	Approved
0.7108	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD1548	Phase 1
0.7104	Intermediate Similarity	NPD8313	Approved
0.7104	Intermediate Similarity	NPD8312	Approved
0.7098	Intermediate Similarity	NPD7698	Approved
0.7098	Intermediate Similarity	NPD7697	Approved
0.7098	Intermediate Similarity	NPD7696	Phase 3
0.7097	Intermediate Similarity	NPD9717	Approved
0.7093	Intermediate Similarity	NPD6385	Approved
0.7093	Intermediate Similarity	NPD6386	Approved
0.7089	Intermediate Similarity	NPD3018	Phase 2
0.7083	Intermediate Similarity	NPD4357	Discontinued
0.7069	Intermediate Similarity	NPD5353	Approved
0.7066	Intermediate Similarity	NPD2354	Approved
0.7063	Intermediate Similarity	NPD3268	Approved
0.7062	Intermediate Similarity	NPD7871	Phase 2
0.7062	Intermediate Similarity	NPD7870	Phase 2
0.7056	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD2163	Approved
0.7056	Intermediate Similarity	NPD7874	Approved
0.7044	Intermediate Similarity	NPD4908	Phase 1
0.7041	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD7701	Phase 2
0.7039	Intermediate Similarity	NPD5536	Phase 2
0.7037	Intermediate Similarity	NPD6355	Discontinued
0.7037	Intermediate Similarity	NPD6534	Approved
0.7037	Intermediate Similarity	NPD6535	Approved
0.7032	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD422	Phase 1
0.703	Intermediate Similarity	NPD2899	Discontinued
0.703	Intermediate Similarity	NPD1471	Phase 3
0.7012	Intermediate Similarity	NPD4308	Phase 3
0.7012	Intermediate Similarity	NPD7033	Discontinued
0.699	Remote Similarity	NPD7584	Approved
0.6975	Remote Similarity	NPD4060	Phase 1
0.6962	Remote Similarity	NPD2797	Approved
0.6961	Remote Similarity	NPD7907	Approved
0.6957	Remote Similarity	NPD411	Approved
0.6957	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD7549	Discontinued
0.6948	Remote Similarity	NPD9268	Approved
0.6947	Remote Similarity	NPD4360	Phase 2
0.6947	Remote Similarity	NPD4363	Phase 3
0.6946	Remote Similarity	NPD2654	Approved
0.6943	Remote Similarity	NPD2982	Phase 2
0.6943	Remote Similarity	NPD2983	Phase 2
0.6935	Remote Similarity	NPD7801	Approved
0.6928	Remote Similarity	NPD7266	Discontinued
0.6927	Remote Similarity	NPD7699	Phase 2
0.6927	Remote Similarity	NPD5711	Approved
0.6927	Remote Similarity	NPD7700	Phase 2
0.6927	Remote Similarity	NPD5710	Approved
0.6923	Remote Similarity	NPD1610	Phase 2
0.6919	Remote Similarity	NPD8151	Discontinued
0.6901	Remote Similarity	NPD5049	Phase 3
0.6899	Remote Similarity	NPD3225	Approved
0.6894	Remote Similarity	NPD7095	Approved
0.6879	Remote Similarity	NPD2981	Phase 2
0.6879	Remote Similarity	NPD1608	Approved
0.6875	Remote Similarity	NPD4288	Approved

Structure

CID193842 OpenBabel06191715582D 27 29 0 0 0 0 0 0 0 0999 V2000 -3.4641 1.0000 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 -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 -2.0000 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 2.5981 -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 -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 1.7321 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 -2.5981 -0.5000 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 -0.0000 -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 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 -1.7321 0.0000 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 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 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 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 1.7321 -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 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 18 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54672084
ChEMBL	CHEMBL1910867
ZINC

Physicochemical Properties

Molecular Weight:	374.10
ALogP:	-1.9715
MLogP:	2.67
XLogP:	1.438
# Rotatable Bonds:	11
Polar Surface Area:	103.68
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	27

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