NPASS Natural Product

Natural Product: NPC329760

Natural Product ID:	NPC329760
Common Name:	Termicalcicolanone B
IUPAC Name:	9,10-dihydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)pyrano[2,3-c]xanthen-7-one
Synonyms:	termicalcicolanone B
Molecular Formula:	C23H22O5
Standard InCHIKey:	VCWSESMETSMYLY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H22O5/c1-12(2)5-6-14-19-18(11-16(24)20(14)25)27-22-13-9-10-23(3,4)28-17(13)8-7-15(22)21(19)26/h5,7-11,24-25H,6H2,1-4H3
Canonical SMILES:	CC(=CCc1c(O)c(O)cc2c1c(=O)c1c(o2)c2C=CC(Oc2cc1)(C)C)C
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
NPO33413	terminalia calcicola	Species	Combretaceae	Eukaryota		Madagascar rain forest		PMID[17323994]

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
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	8100	nM	11549443

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 NPC329760 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	351
0.1-0.2	1295
0.2-0.3	2540
0.3-0.4	6568
0.4-0.5	6384
0.5-0.6	2508
0.6-0.7	3585
0.7-0.8	4105
0.8-0.85	1897
0.85-0.9	1219
0.9-0.95	397
0.95-1	40

Similarity Score	Similarity Level	Natural Product ID
0.9806	High Similarity	NPC207690
0.9806	High Similarity	NPC189473
0.9806	High Similarity	NPC23298
0.9744	High Similarity	NPC275780
0.9744	High Similarity	NPC472450
0.9744	High Similarity	NPC239752
0.9682	High Similarity	NPC472449
0.9682	High Similarity	NPC39091
0.9682	High Similarity	NPC37870
0.9677	High Similarity	NPC167678
0.9677	High Similarity	NPC29876
0.9673	High Similarity	NPC142339
0.9615	High Similarity	NPC229632
0.9615	High Similarity	NPC25152
0.9615	High Similarity	NPC472448
0.9615	High Similarity	NPC83922
0.9613	High Similarity	NPC204290
0.9613	High Similarity	NPC235018
0.9613	High Similarity	NPC139036
0.9613	High Similarity	NPC45146
0.9613	High Similarity	NPC471973
0.9613	High Similarity	NPC80375
0.961	High Similarity	NPC236796
0.9554	High Similarity	NPC236521
0.9554	High Similarity	NPC306321
0.9554	High Similarity	NPC303460
0.9554	High Similarity	NPC152659
0.9554	High Similarity	NPC248638
0.9551	High Similarity	NPC32694
0.9551	High Similarity	NPC259456
0.9551	High Similarity	NPC61010
0.9548	High Similarity	NPC172770
0.9548	High Similarity	NPC185258
0.9548	High Similarity	NPC100123
0.9548	High Similarity	NPC474290
0.9545	High Similarity	NPC276444
0.9542	High Similarity	NPC280530
0.9542	High Similarity	NPC178964
0.9542	High Similarity	NPC95842
0.9542	High Similarity	NPC89474
0.9494	High Similarity	NPC156432
0.949	High Similarity	NPC470694
0.9487	High Similarity	NPC56085
0.9487	High Similarity	NPC119224
0.9487	High Similarity	NPC14353
0.9487	High Similarity	NPC476980
0.9487	High Similarity	NPC228785
0.9487	High Similarity	NPC320359
0.9487	High Similarity	NPC200746
0.9484	High Similarity	NPC79053
0.9484	High Similarity	NPC218871
0.9484	High Similarity	NPC218313
0.9484	High Similarity	NPC476630
0.9484	High Similarity	NPC474681
0.9484	High Similarity	NPC136674
0.9481	High Similarity	NPC113906
0.943	High Similarity	NPC220313
0.943	High Similarity	NPC146134
0.943	High Similarity	NPC186686
0.9427	High Similarity	NPC40491
0.9427	High Similarity	NPC472275
0.9427	High Similarity	NPC234644
0.9427	High Similarity	NPC278427
0.9427	High Similarity	NPC278052
0.9423	High Similarity	NPC476242
0.9423	High Similarity	NPC204879
0.9419	High Similarity	NPC133970
0.9419	High Similarity	NPC138243
0.9419	High Similarity	NPC6633
0.9419	High Similarity	NPC191146
0.9419	High Similarity	NPC274730
0.9419	High Similarity	NPC5322
0.9419	High Similarity	NPC68093
0.9416	High Similarity	NPC170492
0.9412	High Similarity	NPC154345
0.9412	High Similarity	NPC202157
0.9375	High Similarity	NPC117854
0.9375	High Similarity	NPC477154
0.9375	High Similarity	NPC6588
0.9367	High Similarity	NPC474150
0.9367	High Similarity	NPC474162
0.9367	High Similarity	NPC261470
0.9367	High Similarity	NPC206605
0.9363	High Similarity	NPC188433
0.9363	High Similarity	NPC476280
0.9363	High Similarity	NPC474960
0.9359	High Similarity	NPC241904
0.9359	High Similarity	NPC262286
0.9359	High Similarity	NPC273843
0.9359	High Similarity	NPC476981
0.9359	High Similarity	NPC36852
0.9359	High Similarity	NPC165977
0.9359	High Similarity	NPC300727
0.9359	High Similarity	NPC78225
0.9359	High Similarity	NPC217677
0.9355	High Similarity	NPC472280
0.9355	High Similarity	NPC200246
0.9355	High Similarity	NPC55662
0.9355	High Similarity	NPC166054
0.9351	High Similarity	NPC249570
0.9346	High Similarity	NPC101957
0.9346	High Similarity	NPC120105
0.9346	High Similarity	NPC227122
0.9346	High Similarity	NPC3825
0.9346	High Similarity	NPC88804
0.9317	High Similarity	NPC476637
0.9313	High Similarity	NPC170245
0.9313	High Similarity	NPC43319
0.9308	High Similarity	NPC7483
0.9308	High Similarity	NPC236132
0.9308	High Similarity	NPC12461
0.9308	High Similarity	NPC270837
0.9304	High Similarity	NPC57715
0.9304	High Similarity	NPC198829
0.9304	High Similarity	NPC474187
0.9304	High Similarity	NPC258331
0.9299	High Similarity	NPC210459
0.9299	High Similarity	NPC46736
0.9299	High Similarity	NPC197856
0.9299	High Similarity	NPC329091
0.9299	High Similarity	NPC235448
0.9295	High Similarity	NPC471985
0.9295	High Similarity	NPC472455
0.9295	High Similarity	NPC282307
0.9295	High Similarity	NPC170026
0.9295	High Similarity	NPC475799
0.9295	High Similarity	NPC470600
0.9295	High Similarity	NPC13779
0.9295	High Similarity	NPC24640
0.9295	High Similarity	NPC472907
0.929	High Similarity	NPC70433
0.929	High Similarity	NPC476631
0.929	High Similarity	NPC273462
0.929	High Similarity	NPC33051
0.929	High Similarity	NPC49402
0.929	High Similarity	NPC472905
0.929	High Similarity	NPC227337
0.9281	High Similarity	NPC10027
0.9281	High Similarity	NPC65775
0.9264	High Similarity	NPC310794
0.9259	High Similarity	NPC472276
0.9259	High Similarity	NPC101107
0.9255	High Similarity	NPC126204
0.9255	High Similarity	NPC218226
0.925	High Similarity	NPC326520
0.925	High Similarity	NPC473286
0.925	High Similarity	NPC293319
0.925	High Similarity	NPC303174
0.925	High Similarity	NPC50960
0.9245	High Similarity	NPC294965
0.9245	High Similarity	NPC472402
0.9245	High Similarity	NPC52204
0.9245	High Similarity	NPC194427
0.9241	High Similarity	NPC36217
0.9241	High Similarity	NPC118256
0.9241	High Similarity	NPC192686
0.9241	High Similarity	NPC321399
0.9241	High Similarity	NPC475886
0.9241	High Similarity	NPC119209
0.9241	High Similarity	NPC297212
0.9241	High Similarity	NPC474287
0.9236	High Similarity	NPC161960
0.9236	High Similarity	NPC304008
0.9236	High Similarity	NPC471209
0.9236	High Similarity	NPC237418
0.9236	High Similarity	NPC52889
0.9236	High Similarity	NPC187745
0.9236	High Similarity	NPC472963
0.9231	High Similarity	NPC230149
0.9231	High Similarity	NPC168247
0.9231	High Similarity	NPC256925
0.9231	High Similarity	NPC256612
0.9231	High Similarity	NPC20830
0.9231	High Similarity	NPC234255
0.9231	High Similarity	NPC117992
0.9231	High Similarity	NPC67396
0.9231	High Similarity	NPC152951
0.9231	High Similarity	NPC57674
0.9226	High Similarity	NPC157784
0.9226	High Similarity	NPC63187
0.9226	High Similarity	NPC37684
0.9226	High Similarity	NPC237994
0.9221	High Similarity	NPC184136
0.9221	High Similarity	NPC62042
0.9216	High Similarity	NPC194856
0.9216	High Similarity	NPC276930
0.9216	High Similarity	NPC186397
0.9216	High Similarity	NPC118726
0.9216	High Similarity	NPC37135
0.9216	High Similarity	NPC12367
0.9198	High Similarity	NPC288813
0.9198	High Similarity	NPC475805
0.9193	High Similarity	NPC120593
0.9193	High Similarity	NPC277480
0.9187	High Similarity	NPC473313
0.9187	High Similarity	NPC472278
0.9187	High Similarity	NPC41301
0.9187	High Similarity	NPC329669
0.9187	High Similarity	NPC475985
0.9182	High Similarity	NPC66288

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC329760 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	364
0.1-0.2	929
0.2-0.3	1560
0.3-0.4	2640
0.4-0.5	1963
0.5-0.6	1039
0.6-0.7	457
0.7-0.8	159
0.8-0.85	35
0.85-0.9	13
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9167	High Similarity	NPD2393	Clinical (unspecified phase)
0.9167	High Similarity	NPD2801	Approved
0.8954	High Similarity	NPD1511	Approved
0.8861	High Similarity	NPD1934	Approved
0.8839	High Similarity	NPD1512	Approved
0.8765	High Similarity	NPD5494	Approved
0.8654	High Similarity	NPD4378	Clinical (unspecified phase)
0.8654	High Similarity	NPD7410	Clinical (unspecified phase)
0.8616	High Similarity	NPD4380	Phase 2
0.858	High Similarity	NPD3882	Suspended
0.8571	High Similarity	NPD7819	Suspended
0.8554	High Similarity	NPD6168	Clinical (unspecified phase)
0.8554	High Similarity	NPD6167	Clinical (unspecified phase)
0.8554	High Similarity	NPD6166	Phase 2
0.8512	High Similarity	NPD5844	Phase 1
0.8466	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8457	Intermediate Similarity	NPD1465	Phase 2
0.8452	Intermediate Similarity	NPD3818	Discontinued
0.8434	Intermediate Similarity	NPD6232	Discontinued
0.8421	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8402	Intermediate Similarity	NPD7054	Approved
0.8393	Intermediate Similarity	NPD7473	Discontinued
0.8373	Intermediate Similarity	NPD6959	Discontinued
0.8353	Intermediate Similarity	NPD7074	Phase 3
0.8353	Intermediate Similarity	NPD7472	Approved
0.8304	Intermediate Similarity	NPD6797	Phase 2
0.8303	Intermediate Similarity	NPD3749	Approved
0.8303	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8303	Intermediate Similarity	NPD7075	Discontinued
0.8293	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8293	Intermediate Similarity	NPD3817	Phase 2
0.828	Intermediate Similarity	NPD3750	Approved
0.8269	Intermediate Similarity	NPD1549	Phase 2
0.8256	Intermediate Similarity	NPD7251	Discontinued
0.8232	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8221	Intermediate Similarity	NPD7411	Suspended
0.8205	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8205	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD1510	Phase 2
0.817	Intermediate Similarity	NPD943	Approved
0.8141	Intermediate Similarity	NPD2796	Approved
0.8103	Intermediate Similarity	NPD7808	Phase 3
0.8081	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD5402	Approved
0.8061	Intermediate Similarity	NPD6801	Discontinued
0.8052	Intermediate Similarity	NPD1240	Approved
0.8047	Intermediate Similarity	NPD1247	Approved
0.8038	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD2935	Discontinued
0.8012	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7989	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD3226	Approved
0.7987	Intermediate Similarity	NPD2800	Approved
0.7975	Intermediate Similarity	NPD2346	Discontinued
0.7963	Intermediate Similarity	NPD2533	Approved
0.7963	Intermediate Similarity	NPD2532	Approved
0.7963	Intermediate Similarity	NPD2534	Approved
0.7962	Intermediate Similarity	NPD3748	Approved
0.7962	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7949	Intermediate Similarity	NPD1607	Approved
0.7944	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD7768	Phase 2
0.7901	Intermediate Similarity	NPD6799	Approved
0.7841	Intermediate Similarity	NPD6559	Discontinued
0.7831	Intermediate Similarity	NPD6599	Discontinued
0.7816	Intermediate Similarity	NPD3751	Discontinued
0.7799	Intermediate Similarity	NPD6100	Approved
0.7799	Intermediate Similarity	NPD6099	Approved
0.7792	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD7390	Discontinued
0.7746	Intermediate Similarity	NPD3926	Phase 2
0.7742	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD2799	Discontinued
0.7727	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD919	Approved
0.7692	Intermediate Similarity	NPD2313	Discontinued
0.7688	Intermediate Similarity	NPD3787	Discontinued
0.7667	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD230	Phase 1
0.7654	Intermediate Similarity	NPD1243	Approved
0.7654	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD920	Approved
0.7651	Intermediate Similarity	NPD5403	Approved
0.7647	Intermediate Similarity	NPD6780	Approved
0.7647	Intermediate Similarity	NPD6777	Approved
0.7647	Intermediate Similarity	NPD6778	Approved
0.7647	Intermediate Similarity	NPD6781	Approved
0.7647	Intermediate Similarity	NPD6779	Approved
0.7647	Intermediate Similarity	NPD6776	Approved
0.7647	Intermediate Similarity	NPD6782	Approved
0.764	Intermediate Similarity	NPD2344	Approved
0.7628	Intermediate Similarity	NPD4625	Phase 3
0.7607	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD1613	Approved
0.7595	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD8312	Approved
0.7556	Intermediate Similarity	NPD8313	Approved
0.7547	Intermediate Similarity	NPD447	Suspended
0.753	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD5401	Approved
0.753	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD8150	Discontinued
0.7526	Intermediate Similarity	NPD7435	Discontinued
0.7514	Intermediate Similarity	NPD6234	Discontinued
0.75	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD5711	Approved
0.7486	Intermediate Similarity	NPD5710	Approved
0.7486	Intermediate Similarity	NPD5953	Discontinued
0.7472	Intermediate Similarity	NPD7286	Phase 2
0.7469	Intermediate Similarity	NPD1551	Phase 2
0.7468	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD2309	Approved
0.744	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7435	Intermediate Similarity	NPD7697	Approved
0.7435	Intermediate Similarity	NPD7698	Approved
0.7435	Intermediate Similarity	NPD7696	Phase 3
0.7429	Intermediate Similarity	NPD7199	Phase 2
0.7416	Intermediate Similarity	NPD7228	Approved
0.741	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD7871	Phase 2
0.7396	Intermediate Similarity	NPD7870	Phase 2
0.7396	Intermediate Similarity	NPD1653	Approved
0.7394	Intermediate Similarity	NPD4628	Phase 3
0.7394	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6651	Approved
0.7382	Intermediate Similarity	NPD6823	Phase 2
0.738	Intermediate Similarity	NPD6534	Approved
0.738	Intermediate Similarity	NPD4363	Phase 3
0.738	Intermediate Similarity	NPD6535	Approved
0.738	Intermediate Similarity	NPD4360	Phase 2
0.7372	Intermediate Similarity	NPD1470	Approved
0.7371	Intermediate Similarity	NPD7701	Phase 2
0.7362	Intermediate Similarity	NPD5408	Approved
0.7362	Intermediate Similarity	NPD5404	Approved
0.7362	Intermediate Similarity	NPD5405	Approved
0.7362	Intermediate Similarity	NPD5406	Approved
0.7358	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD4287	Approved
0.7349	Intermediate Similarity	NPD6190	Approved
0.7348	Intermediate Similarity	NPD7685	Pre-registration
0.7347	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD7783	Phase 2
0.7345	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD4908	Phase 1
0.7341	Intermediate Similarity	NPD4288	Approved
0.7337	Intermediate Similarity	NPD8434	Phase 2
0.7333	Intermediate Similarity	NPD8151	Discontinued
0.7326	Intermediate Similarity	NPD37	Approved
0.7326	Intermediate Similarity	NPD6844	Discontinued
0.7325	Intermediate Similarity	NPD2798	Approved
0.7299	Intermediate Similarity	NPD4967	Phase 2
0.7299	Intermediate Similarity	NPD4965	Approved
0.7299	Intermediate Similarity	NPD4966	Approved
0.7296	Intermediate Similarity	NPD3027	Phase 3
0.7296	Intermediate Similarity	NPD7874	Approved
0.7296	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD7229	Phase 3
0.7263	Intermediate Similarity	NPD7699	Phase 2
0.7263	Intermediate Similarity	NPD7700	Phase 2
0.7261	Intermediate Similarity	NPD1203	Approved
0.7259	Intermediate Similarity	NPD7801	Approved
0.725	Intermediate Similarity	NPD3764	Approved
0.725	Intermediate Similarity	NPD3268	Approved
0.7231	Intermediate Similarity	NPD7584	Approved
0.7226	Intermediate Similarity	NPD1201	Approved
0.7222	Intermediate Similarity	NPD1933	Approved
0.7212	Intermediate Similarity	NPD1471	Phase 3
0.7211	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD3300	Phase 2
0.7195	Intermediate Similarity	NPD4308	Phase 3
0.7179	Intermediate Similarity	NPD9269	Phase 2
0.717	Intermediate Similarity	NPD9494	Approved
0.716	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD2797	Approved
0.7134	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD4749	Approved
0.712	Intermediate Similarity	NPD7549	Discontinued
0.7118	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD5124	Phase 1
0.7117	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD1610	Phase 2
0.7091	Intermediate Similarity	NPD7033	Discontinued
0.7083	Intermediate Similarity	NPD7003	Approved
0.707	Intermediate Similarity	NPD1608	Approved
0.707	Intermediate Similarity	NPD9717	Approved
0.7069	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD4361	Phase 2
0.7063	Intermediate Similarity	NPD2861	Phase 2
0.7056	Intermediate Similarity	NPD5242	Approved
0.7055	Intermediate Similarity	NPD4060	Phase 1
0.7053	Intermediate Similarity	NPD6213	Phase 3
0.7053	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7053	Intermediate Similarity	NPD6212	Phase 3
0.7052	Intermediate Similarity	NPD7458	Discontinued
0.7033	Intermediate Similarity	NPD7177	Discontinued

Structure

NPC329760 OpenBabel07101718182D 28 31 0 0 0 0 0 0 0 0999 V2000 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 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 -1.7321 2.0000 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 -1.7321 -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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 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 -5.1962 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 -6.0622 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 -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 -6.0622 1.5000 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44421645
ChEMBL	CHEMBL225619
ZINC

Physicochemical Properties

Molecular Weight:	378.15
ALogP:	1.4467
MLogP:	3.44
XLogP:	3.913
# Rotatable Bonds:	8
Polar Surface Area:	75.99
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	28

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