NPASS Natural Product

Natural Product: NPC280295

Natural Product ID:	NPC280295
Common Name:	(R)-1,2,3,6,8-Pentahydroxy-7-(1-Methoxyethyl)Anthracene-9,10-Dione
IUPAC Name:	1,2,3,6,8-pentahydroxy-7-[(1R)-1-methoxyethyl]anthracene-9,10-dione
Synonyms:
Molecular Formula:	C17H14O8
Standard InCHIKey:	VNAWZSWHDQAJAB-RXMQYKEDSA-N
Standard InCHI:	InChI=1S/C17H14O8/c1-5(25-2)10-8(18)3-6-11(15(10)22)16(23)12-7(13(6)20)4-9(19)14(21)17(12)24/h3-5,18-19,21-22,24H,1-2H3/t5-/m1/s1
Canonical SMILES:	CO[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1O)O)O)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
NPO33476	microsphaeropsis sp.	Species	NA	Eukaryota				PMID[10869191]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Individual Protein	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6611	Individual Protein	Protein kinase C epsilon	Mus musculus	IC50	=	54000	nM	20598551
NPT2213	Individual Protein	Cyclin-dependent kinase 4	Homo sapiens	IC50	=	37500	nM	18341287
NPT285	Individual Protein	Epidermal growth factor receptor erbB1	Homo sapiens	IC50	=	41000	nM	Open TG-GATES in vivo data: Organ Weight

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 NPC280295 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	306
0.1-0.2	1220
0.2-0.3	2375
0.3-0.4	5745
0.4-0.5	7365
0.5-0.6	3019
0.6-0.7	4358
0.7-0.8	4704
0.8-0.85	1573
0.85-0.9	198
0.9-0.95	26
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9444	High Similarity	NPC48762
0.9396	High Similarity	NPC107109
0.9379	High Similarity	NPC34482
0.9315	High Similarity	NPC470570
0.931	High Similarity	NPC21599
0.931	High Similarity	NPC193703
0.9272	High Similarity	NPC77807
0.9272	High Similarity	NPC5379
0.9272	High Similarity	NPC14561
0.9211	High Similarity	NPC199463
0.9211	High Similarity	NPC37543
0.9211	High Similarity	NPC178976
0.9178	High Similarity	NPC244691
0.9139	High Similarity	NPC93552
0.9108	High Similarity	NPC107009
0.9103	High Similarity	NPC204045
0.9103	High Similarity	NPC305845
0.9091	High Similarity	NPC84571
0.9073	High Similarity	NPC149889
0.9073	High Similarity	NPC312338
0.9067	High Similarity	NPC470568
0.9041	High Similarity	NPC135524
0.9034	High Similarity	NPC203063
0.9032	High Similarity	NPC311740
0.9007	High Similarity	NPC470569
0.9007	High Similarity	NPC118427
0.8993	High Similarity	NPC56433
0.8993	High Similarity	NPC126767
0.8993	High Similarity	NPC190648
0.8993	High Similarity	NPC118027
0.8993	High Similarity	NPC289042
0.8993	High Similarity	NPC245584
0.8993	High Similarity	NPC312929
0.8958	High Similarity	NPC471905
0.8947	High Similarity	NPC164912
0.894	High Similarity	NPC255641
0.894	High Similarity	NPC290954
0.894	High Similarity	NPC147735
0.8933	High Similarity	NPC471907
0.8919	High Similarity	NPC471906
0.8917	High Similarity	NPC101769
0.8903	High Similarity	NPC85121
0.8897	High Similarity	NPC416
0.8897	High Similarity	NPC61398
0.8889	High Similarity	NPC254847
0.8882	High Similarity	NPC473201
0.8882	High Similarity	NPC227485
0.8882	High Similarity	NPC302783
0.8874	High Similarity	NPC134293
0.8851	High Similarity	NPC238629
0.8836	High Similarity	NPC190457
0.8836	High Similarity	NPC242994
0.8836	High Similarity	NPC138099
0.8828	High Similarity	NPC53414
0.8828	High Similarity	NPC53206
0.8824	High Similarity	NPC40356
0.8824	High Similarity	NPC154683
0.8816	High Similarity	NPC85131
0.8816	High Similarity	NPC294646
0.8808	High Similarity	NPC166036
0.8808	High Similarity	NPC203077
0.8808	High Similarity	NPC238279
0.8792	High Similarity	NPC19896
0.879	High Similarity	NPC87431
0.8784	High Similarity	NPC474961
0.8776	High Similarity	NPC169452
0.8776	High Similarity	NPC181560
0.8766	High Similarity	NPC208806
0.8758	High Similarity	NPC35
0.8758	High Similarity	NPC78505
0.875	High Similarity	NPC171916
0.875	High Similarity	NPC38545
0.8726	High Similarity	NPC161947
0.8726	High Similarity	NPC155302
0.8716	High Similarity	NPC246638
0.8716	High Similarity	NPC472904
0.871	High Similarity	NPC226656
0.871	High Similarity	NPC68727
0.871	High Similarity	NPC66508
0.8707	High Similarity	NPC143438
0.8704	High Similarity	NPC158226
0.8701	High Similarity	NPC324233
0.8701	High Similarity	NPC113608
0.8701	High Similarity	NPC180944
0.8701	High Similarity	NPC470338
0.8701	High Similarity	NPC51824
0.8701	High Similarity	NPC470337
0.8701	High Similarity	NPC323626
0.8701	High Similarity	NPC268992
0.8699	High Similarity	NPC290030
0.8696	High Similarity	NPC163130
0.8696	High Similarity	NPC165979
0.869	High Similarity	NPC258502
0.8681	High Similarity	NPC267205
0.8667	High Similarity	NPC212290
0.8662	High Similarity	NPC245891
0.8662	High Similarity	NPC210459
0.8662	High Similarity	NPC104876
0.8662	High Similarity	NPC324736
0.8662	High Similarity	NPC477410
0.8658	High Similarity	NPC73061
0.8658	High Similarity	NPC193555
0.8658	High Similarity	NPC291078
0.8645	High Similarity	NPC155686
0.8645	High Similarity	NPC127172
0.8636	High Similarity	NPC46882
0.8636	High Similarity	NPC132990
0.8636	High Similarity	NPC256406
0.8634	High Similarity	NPC105414
0.8634	High Similarity	NPC470341
0.8634	High Similarity	NPC324522
0.8634	High Similarity	NPC234497
0.8634	High Similarity	NPC474024
0.8634	High Similarity	NPC472058
0.863	High Similarity	NPC65005
0.863	High Similarity	NPC264112
0.863	High Similarity	NPC191976
0.863	High Similarity	NPC194764
0.8627	High Similarity	NPC264289
0.8627	High Similarity	NPC333691
0.8627	High Similarity	NPC264550
0.8627	High Similarity	NPC40290
0.8627	High Similarity	NPC200060
0.8627	High Similarity	NPC139293
0.8627	High Similarity	NPC69430
0.8627	High Similarity	NPC195763
0.8627	High Similarity	NPC142876
0.8625	High Similarity	NPC472057
0.8625	High Similarity	NPC472051
0.8625	High Similarity	NPC26386
0.8625	High Similarity	NPC303174
0.8621	High Similarity	NPC44437
0.8618	High Similarity	NPC476463
0.8618	High Similarity	NPC34802
0.8616	High Similarity	NPC294965
0.8616	High Similarity	NPC470694
0.8609	High Similarity	NPC49282
0.8609	High Similarity	NPC160777
0.8609	High Similarity	NPC73416
0.8608	High Similarity	NPC470810
0.8608	High Similarity	NPC36217
0.8608	High Similarity	NPC321399
0.8608	High Similarity	NPC119224
0.8606	High Similarity	NPC207467
0.86	High Similarity	NPC287722
0.86	High Similarity	NPC167663
0.86	High Similarity	NPC66593
0.8599	High Similarity	NPC35598
0.8599	High Similarity	NPC78103
0.8599	High Similarity	NPC222689
0.859	High Similarity	NPC234485
0.859	High Similarity	NPC134287
0.859	High Similarity	NPC39184
0.859	High Similarity	NPC130589
0.859	High Similarity	NPC67396
0.8581	High Similarity	NPC470340
0.8581	High Similarity	NPC472903
0.8581	High Similarity	NPC106976
0.858	High Similarity	NPC99613
0.858	High Similarity	NPC49487
0.8571	High Similarity	NPC29160
0.8571	High Similarity	NPC205766
0.8571	High Similarity	NPC147418
0.8571	High Similarity	NPC472279
0.8571	High Similarity	NPC225854
0.8571	High Similarity	NPC10467
0.8571	High Similarity	NPC43319
0.8562	High Similarity	NPC270837
0.8562	High Similarity	NPC254702
0.8562	High Similarity	NPC236132
0.8562	High Similarity	NPC194653
0.8562	High Similarity	NPC472056
0.8562	High Similarity	NPC80710
0.8562	High Similarity	NPC139364
0.8562	High Similarity	NPC197168
0.8562	High Similarity	NPC203747
0.8554	High Similarity	NPC473785
0.8552	High Similarity	NPC294226
0.8544	High Similarity	NPC329091
0.8544	High Similarity	NPC45846
0.8543	High Similarity	NPC242893
0.8543	High Similarity	NPC38065
0.8543	High Similarity	NPC142165
0.8543	High Similarity	NPC105213
0.8535	High Similarity	NPC24640
0.8535	High Similarity	NPC279605
0.8535	High Similarity	NPC142339
0.8533	High Similarity	NPC301178
0.8533	High Similarity	NPC94076
0.8533	High Similarity	NPC284556
0.8533	High Similarity	NPC182255
0.8526	High Similarity	NPC125487
0.8526	High Similarity	NPC298692
0.8526	High Similarity	NPC74924
0.8526	High Similarity	NPC213896
0.8526	High Similarity	NPC281703
0.8526	High Similarity	NPC214632
0.8526	High Similarity	NPC250557
0.8526	High Similarity	NPC192083
0.8526	High Similarity	NPC472211

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC280295 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	321
0.1-0.2	925
0.2-0.3	1657
0.3-0.4	2718
0.4-0.5	1966
0.5-0.6	1063
0.6-0.7	356
0.7-0.8	133
0.8-0.85	18
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8889	High Similarity	NPD1509	Clinical (unspecified phase)
0.8616	High Similarity	NPD6232	Discontinued
0.8571	High Similarity	NPD7473	Discontinued
0.8526	High Similarity	NPD2393	Clinical (unspecified phase)
0.8483	Intermediate Similarity	NPD943	Approved
0.8344	Intermediate Similarity	NPD1934	Approved
0.8323	Intermediate Similarity	NPD6959	Discontinued
0.8301	Intermediate Similarity	NPD7390	Discontinued
0.8247	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD4380	Phase 2
0.8075	Intermediate Similarity	NPD3882	Suspended
0.8075	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8065	Intermediate Similarity	NPD1511	Approved
0.8063	Intermediate Similarity	NPD2801	Approved
0.8063	Intermediate Similarity	NPD7819	Suspended
0.8061	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD6166	Phase 2
0.8061	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD1510	Phase 2
0.8	Intermediate Similarity	NPD1470	Approved
0.8	Intermediate Similarity	NPD1607	Approved
0.7964	Intermediate Similarity	NPD3818	Discontinued
0.7962	Intermediate Similarity	NPD1512	Approved
0.7933	Intermediate Similarity	NPD230	Phase 1
0.7917	Intermediate Similarity	NPD5844	Phase 1
0.7914	Intermediate Similarity	NPD7075	Discontinued
0.7901	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD2532	Approved
0.7898	Intermediate Similarity	NPD2533	Approved
0.7898	Intermediate Similarity	NPD2534	Approved
0.7867	Intermediate Similarity	NPD1240	Approved
0.7857	Intermediate Similarity	NPD1549	Phase 2
0.784	Intermediate Similarity	NPD1465	Phase 2
0.7818	Intermediate Similarity	NPD5494	Approved
0.7812	Intermediate Similarity	NPD3226	Approved
0.7792	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7792	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD6801	Discontinued
0.7771	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD7074	Phase 3
0.7742	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD5408	Approved
0.7727	Intermediate Similarity	NPD5404	Approved
0.7727	Intermediate Similarity	NPD5405	Approved
0.7727	Intermediate Similarity	NPD5406	Approved
0.7724	Intermediate Similarity	NPD1201	Approved
0.7716	Intermediate Similarity	NPD7411	Suspended
0.7706	Intermediate Similarity	NPD7054	Approved
0.7684	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD3817	Phase 2
0.7661	Intermediate Similarity	NPD7472	Approved
0.7657	Intermediate Similarity	NPD8150	Discontinued
0.7651	Intermediate Similarity	NPD6234	Discontinued
0.7616	Intermediate Similarity	NPD6797	Phase 2
0.7616	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD2796	Approved
0.759	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7572	Intermediate Similarity	NPD7251	Discontinued
0.7572	Intermediate Similarity	NPD6559	Discontinued
0.7561	Intermediate Similarity	NPD37	Approved
0.7546	Intermediate Similarity	NPD6599	Discontinued
0.7529	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2935	Discontinued
0.75	Intermediate Similarity	NPD6535	Approved
0.75	Intermediate Similarity	NPD6534	Approved
0.7485	Intermediate Similarity	NPD3749	Approved
0.7484	Intermediate Similarity	NPD6190	Approved
0.7468	Intermediate Similarity	NPD2800	Approved
0.7452	Intermediate Similarity	NPD2346	Discontinued
0.7447	Intermediate Similarity	NPD8151	Discontinued
0.7432	Intermediate Similarity	NPD9269	Phase 2
0.7429	Intermediate Similarity	NPD7808	Phase 3
0.7425	Intermediate Similarity	NPD4965	Approved
0.7425	Intermediate Similarity	NPD4967	Phase 2
0.7425	Intermediate Similarity	NPD4966	Approved
0.7425	Intermediate Similarity	NPD7768	Phase 2
0.7421	Intermediate Similarity	NPD3750	Approved
0.7419	Intermediate Similarity	NPD6651	Approved
0.7399	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6776	Approved
0.7391	Intermediate Similarity	NPD6778	Approved
0.7391	Intermediate Similarity	NPD6779	Approved
0.7391	Intermediate Similarity	NPD6777	Approved
0.7391	Intermediate Similarity	NPD6780	Approved
0.7391	Intermediate Similarity	NPD6799	Approved
0.7391	Intermediate Similarity	NPD6781	Approved
0.7391	Intermediate Similarity	NPD6782	Approved
0.7377	Intermediate Similarity	NPD7700	Phase 2
0.7377	Intermediate Similarity	NPD7699	Phase 2
0.7368	Intermediate Similarity	NPD3926	Phase 2
0.7362	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD7228	Approved
0.7312	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD8166	Discontinued
0.731	Intermediate Similarity	NPD5710	Approved
0.731	Intermediate Similarity	NPD5711	Approved
0.7303	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD8312	Approved
0.7288	Intermediate Similarity	NPD8313	Approved
0.7278	Intermediate Similarity	NPD1551	Phase 2
0.7273	Intermediate Similarity	NPD3764	Approved
0.7273	Intermediate Similarity	NPD7435	Discontinued
0.7262	Intermediate Similarity	NPD5402	Approved
0.7253	Intermediate Similarity	NPD6212	Phase 3
0.7253	Intermediate Similarity	NPD6213	Phase 3
0.7253	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD1247	Approved
0.725	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD3751	Discontinued
0.7235	Intermediate Similarity	NPD919	Approved
0.7234	Intermediate Similarity	NPD8320	Phase 1
0.7234	Intermediate Similarity	NPD8319	Approved
0.7233	Intermediate Similarity	NPD2344	Approved
0.7216	Intermediate Similarity	NPD5953	Discontinued
0.7205	Intermediate Similarity	NPD4628	Phase 3
0.7192	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD9494	Approved
0.7181	Intermediate Similarity	NPD7697	Approved
0.7181	Intermediate Similarity	NPD7698	Approved
0.7181	Intermediate Similarity	NPD7696	Phase 3
0.717	Intermediate Similarity	NPD6099	Approved
0.717	Intermediate Similarity	NPD6100	Approved
0.7169	Intermediate Similarity	NPD7458	Discontinued
0.7169	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD9268	Approved
0.7152	Intermediate Similarity	NPD5403	Approved
0.7152	Intermediate Similarity	NPD920	Approved
0.7151	Intermediate Similarity	NPD7199	Phase 2
0.7143	Intermediate Similarity	NPD7870	Phase 2
0.7143	Intermediate Similarity	NPD7871	Phase 2
0.7134	Intermediate Similarity	NPD5401	Approved
0.712	Intermediate Similarity	NPD7701	Phase 2
0.7107	Intermediate Similarity	NPD3748	Approved
0.7107	Intermediate Similarity	NPD2799	Discontinued
0.7099	Intermediate Similarity	NPD7003	Approved
0.7097	Intermediate Similarity	NPD3027	Phase 3
0.707	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD1613	Approved
0.7069	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD1164	Approved
0.7055	Intermediate Similarity	NPD2309	Approved
0.7047	Intermediate Similarity	NPD7874	Approved
0.7047	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD6823	Phase 2
0.7037	Intermediate Similarity	NPD1243	Approved
0.7016	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD3300	Phase 2
0.701	Intermediate Similarity	NPD7801	Approved
0.7006	Intermediate Similarity	NPD7286	Phase 2
0.6994	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6979	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD8434	Phase 2
0.6968	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD9493	Approved
0.6944	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD2313	Discontinued
0.6928	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD447	Suspended
0.6914	Remote Similarity	NPD3787	Discontinued
0.6914	Remote Similarity	NPD1471	Phase 3
0.6909	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD2798	Approved
0.6889	Remote Similarity	NPD7240	Approved
0.6883	Remote Similarity	NPD1283	Approved
0.6879	Remote Similarity	NPD4625	Phase 3
0.6867	Remote Similarity	NPD9545	Approved
0.6867	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD3972	Approved
0.6862	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD7783	Phase 2
0.6835	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD1651	Approved
0.6818	Remote Similarity	NPD7229	Phase 3
0.6816	Remote Similarity	NPD6020	Phase 2
0.681	Remote Similarity	NPD7266	Discontinued
0.6797	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD7685	Pre-registration
0.6786	Remote Similarity	NPD6273	Approved
0.6776	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD3019	Approved
0.6774	Remote Similarity	NPD1876	Approved
0.6772	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD3455	Phase 2
0.676	Remote Similarity	NPD7177	Discontinued
0.675	Remote Similarity	NPD3620	Phase 2
0.675	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD2438	Suspended
0.6731	Remote Similarity	NPD1203	Approved

Structure

NPC280295 OpenBabel07101718222D 25 27 0 0 1 0 0 0 0 0999 V2000 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 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 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 2 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 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 4.3301 -0.5000 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 0.8660 -0.5000 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 -0.8660 -0.5000 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 0.0000 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 5.1962 -2.0000 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 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 1.0000 0.0000 O 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 2 25 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 1 1 1 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10759989
ChEMBL	CHEMBL498249
ZINC

Physicochemical Properties

Molecular Weight:	346.07
ALogP:	-2.88
MLogP:	2.45
XLogP:	-0.768
# Rotatable Bonds:	9
Polar Surface Area:	144.52
# H-Bond Aceptor:	3
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	25

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