NPASS Natural Product

Natural Product: NPC95751

Natural Product ID:	NPC95751
Common Name:	5,7-Dihydroxy-3-[(1S,3R,4R)-1,3,4-Trihydroxycyclohexyl]Chromen-4-One
IUPAC Name:	5,7-dihydroxy-3-[(1S,3R,4R)-1,3,4-trihydroxycyclohexyl]chromen-4-one
Synonyms:
Molecular Formula:	C15H16O7
Standard InCHIKey:	LYKJAYDNDPZVTH-OSQNNJELSA-N
Standard InCHI:	InChI=1S/C15H16O7/c16-7-3-10(18)13-12(4-7)22-6-8(14(13)20)15(21)2-1-9(17)11(19)5-15/h3-4,6,9,11,16-19,21H,1-2,5H2/t9-,11-,15+/m1/s1
Canonical SMILES:	O[C@@H]1CC[C@@](C[C@H]1O)(O)c1coc2c(c1=O)c(O)cc(c2)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
NPO6711	Streptomyces mirabilis	Species	Streptomycetaceae	Bacteria				PMID[19818612]

Biological Activity

Activity Type	# Activity
GI50	4
Others	1

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	84000	nM	18341287
NPT165	Cell Line	HeLa	Homo sapiens	CC50	>	162000	nM	11429990
NPT2	Others	Unspecified		GI50	=	138000	nM	11809055
NPT111	Cell Line	K562	Homo sapiens	GI50	>	162000	nM	22624550
NPT737	Cell Line	HUVEC	Homo sapiens	GI50	>	162000	nM	Open TG-GATES in vivo data: Biochemistry

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 NPC95751 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	286
0.1-0.2	1082
0.2-0.3	2378
0.3-0.4	5510
0.4-0.5	7474
0.5-0.6	2902
0.6-0.7	3795
0.7-0.8	4348
0.8-0.85	1977
0.85-0.9	1088
0.9-0.95	48
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9708	High Similarity	NPC201541
0.9424	High Similarity	NPC469523
0.9371	High Similarity	NPC222298
0.9371	High Similarity	NPC51070
0.9209	High Similarity	NPC193792
0.9184	High Similarity	NPC323626
0.9184	High Similarity	NPC324233
0.9172	High Similarity	NPC218490
0.9167	High Similarity	NPC316769
0.9161	High Similarity	NPC117836
0.9161	High Similarity	NPC38065
0.9161	High Similarity	NPC475705
0.9161	High Similarity	NPC242893
0.9161	High Similarity	NPC476178
0.9161	High Similarity	NPC51887
0.9143	High Similarity	NPC212767
0.9137	High Similarity	NPC39426
0.9137	High Similarity	NPC234560
0.9103	High Similarity	NPC85773
0.9071	High Similarity	NPC235428
0.9071	High Similarity	NPC87545
0.906	High Similarity	NPC68727
0.9054	High Similarity	NPC470337
0.9054	High Similarity	NPC268992
0.9054	High Similarity	NPC180944
0.9054	High Similarity	NPC51824
0.9054	High Similarity	NPC113608
0.9054	High Similarity	NPC470340
0.9054	High Similarity	NPC470338
0.9054	High Similarity	NPC167903
0.9048	High Similarity	NPC239363
0.9048	High Similarity	NPC177308
0.9048	High Similarity	NPC124478
0.9048	High Similarity	NPC10467
0.9041	High Similarity	NPC238279
0.9041	High Similarity	NPC166036
0.9041	High Similarity	NPC203077
0.9021	High Similarity	NPC470087
0.9021	High Similarity	NPC469404
0.9021	High Similarity	NPC321980
0.9007	High Similarity	NPC116632
0.9007	High Similarity	NPC303644
0.9007	High Similarity	NPC181124
0.9007	High Similarity	NPC7013
0.9007	High Similarity	NPC209560
0.9007	High Similarity	NPC294409
0.9007	High Similarity	NPC162680
0.9	High Similarity	NPC84699
0.9	High Similarity	NPC164427
0.8993	High Similarity	NPC469405
0.8993	High Similarity	NPC7989
0.8993	High Similarity	NPC223701
0.8993	High Similarity	NPC472583
0.8993	High Similarity	NPC250557
0.8993	High Similarity	NPC124714
0.8986	High Similarity	NPC472420
0.8986	High Similarity	NPC19980
0.8986	High Similarity	NPC472422
0.8986	High Similarity	NPC45291
0.8986	High Similarity	NPC263384
0.8986	High Similarity	NPC471676
0.8986	High Similarity	NPC262623
0.8986	High Similarity	NPC244577
0.898	High Similarity	NPC89442
0.898	High Similarity	NPC183959
0.898	High Similarity	NPC1612
0.898	High Similarity	NPC38545
0.898	High Similarity	NPC171916
0.8973	High Similarity	NPC202494
0.8973	High Similarity	NPC21835
0.8973	High Similarity	NPC188074
0.8973	High Similarity	NPC125449
0.8966	High Similarity	NPC224714
0.8951	High Similarity	NPC253822
0.8951	High Similarity	NPC172250
0.8951	High Similarity	NPC80962
0.8951	High Similarity	NPC215311
0.8951	High Similarity	NPC213659
0.8951	High Similarity	NPC48624
0.8951	High Similarity	NPC259166
0.8951	High Similarity	NPC144118
0.8951	High Similarity	NPC204985
0.8951	High Similarity	NPC326109
0.8951	High Similarity	NPC219917
0.8951	High Similarity	NPC182421
0.8944	High Similarity	NPC309154
0.8944	High Similarity	NPC12175
0.8944	High Similarity	NPC278323
0.8944	High Similarity	NPC90665
0.8944	High Similarity	NPC55162
0.8944	High Similarity	NPC279668
0.894	High Similarity	NPC78103
0.8933	High Similarity	NPC470681
0.8933	High Similarity	NPC134287
0.8933	High Similarity	NPC130589
0.8933	High Similarity	NPC175192
0.8926	High Similarity	NPC285623
0.8926	High Similarity	NPC245382
0.8926	High Similarity	NPC31627
0.8926	High Similarity	NPC181209
0.8926	High Similarity	NPC35763
0.8926	High Similarity	NPC209487
0.8926	High Similarity	NPC327269
0.8926	High Similarity	NPC121522
0.8926	High Similarity	NPC269451
0.8926	High Similarity	NPC216769
0.8926	High Similarity	NPC100263
0.8926	High Similarity	NPC291802
0.8926	High Similarity	NPC256141
0.8926	High Similarity	NPC131266
0.8926	High Similarity	NPC476238
0.8926	High Similarity	NPC100971
0.8919	High Similarity	NPC85131
0.8919	High Similarity	NPC61258
0.8919	High Similarity	NPC37348
0.8919	High Similarity	NPC225854
0.8919	High Similarity	NPC156953
0.8912	High Similarity	NPC139364
0.8912	High Similarity	NPC218569
0.8912	High Similarity	NPC194653
0.8912	High Similarity	NPC80710
0.8912	High Similarity	NPC119059
0.8912	High Similarity	NPC254702
0.8912	High Similarity	NPC294852
0.8912	High Similarity	NPC10097
0.8912	High Similarity	NPC203747
0.8912	High Similarity	NPC321011
0.8912	High Similarity	NPC188679
0.8904	High Similarity	NPC474302
0.8904	High Similarity	NPC148011
0.8904	High Similarity	NPC1940
0.8904	High Similarity	NPC12377
0.8897	High Similarity	NPC245482
0.8897	High Similarity	NPC301751
0.8889	High Similarity	NPC26051
0.8889	High Similarity	NPC52789
0.8889	High Similarity	NPC268204
0.8889	High Similarity	NPC470089
0.8889	High Similarity	NPC55832
0.8881	High Similarity	NPC470211
0.8881	High Similarity	NPC283429
0.8881	High Similarity	NPC295384
0.8867	High Similarity	NPC27532
0.8867	High Similarity	NPC325028
0.8867	High Similarity	NPC246328
0.8867	High Similarity	NPC256346
0.8867	High Similarity	NPC155686
0.8867	High Similarity	NPC74924
0.8867	High Similarity	NPC280937
0.8859	High Similarity	NPC328740
0.8859	High Similarity	NPC471677
0.8859	High Similarity	NPC46882
0.8859	High Similarity	NPC204515
0.8859	High Similarity	NPC471675
0.8859	High Similarity	NPC132990
0.8859	High Similarity	NPC256406
0.8859	High Similarity	NPC209846
0.8859	High Similarity	NPC474744
0.8859	High Similarity	NPC472423
0.8859	High Similarity	NPC289774
0.8859	High Similarity	NPC474021
0.8859	High Similarity	NPC474023
0.8859	High Similarity	NPC477897
0.8859	High Similarity	NPC474772
0.8851	High Similarity	NPC264289
0.8851	High Similarity	NPC333691
0.8851	High Similarity	NPC142876
0.8851	High Similarity	NPC270160
0.8851	High Similarity	NPC139293
0.8851	High Similarity	NPC40290
0.8851	High Similarity	NPC139966
0.8851	High Similarity	NPC237440
0.8851	High Similarity	NPC69430
0.8851	High Similarity	NPC200060
0.8851	High Similarity	NPC195763
0.8851	High Similarity	NPC307052
0.8851	High Similarity	NPC5173
0.8851	High Similarity	NPC264550
0.8849	High Similarity	NPC65060
0.8844	High Similarity	NPC470670
0.8844	High Similarity	NPC91902
0.8844	High Similarity	NPC472627
0.8844	High Similarity	NPC47388
0.8844	High Similarity	NPC473133
0.8841	High Similarity	NPC185497
0.8836	High Similarity	NPC470890
0.8836	High Similarity	NPC4152
0.8836	High Similarity	NPC306607
0.8836	High Similarity	NPC49130
0.8836	High Similarity	NPC70136
0.8836	High Similarity	NPC297788
0.8836	High Similarity	NPC208176
0.8836	High Similarity	NPC326506
0.8836	High Similarity	NPC142731
0.8836	High Similarity	NPC62290
0.8836	High Similarity	NPC279417
0.8828	High Similarity	NPC287722
0.8828	High Similarity	NPC148545
0.8828	High Similarity	NPC471417
0.8828	High Similarity	NPC73028

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC95751 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	286
0.1-0.2	855
0.2-0.3	1711
0.3-0.4	2566
0.4-0.5	1951
0.5-0.6	1154
0.6-0.7	453
0.7-0.8	140
0.8-0.85	30
0.85-0.9	13
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9137	High Similarity	NPD1510	Phase 2
0.9048	High Similarity	NPD4380	Phase 2
0.8811	High Similarity	NPD1549	Phase 2
0.8767	High Similarity	NPD1511	Approved
0.8742	High Similarity	NPD2393	Clinical (unspecified phase)
0.8741	High Similarity	NPD1550	Clinical (unspecified phase)
0.8741	High Similarity	NPD1552	Clinical (unspecified phase)
0.8714	High Similarity	NPD1240	Approved
0.8693	High Similarity	NPD4381	Clinical (unspecified phase)
0.8675	High Similarity	NPD1934	Approved
0.8649	High Similarity	NPD1512	Approved
0.8618	High Similarity	NPD2801	Approved
0.8592	High Similarity	NPD1607	Approved
0.8581	High Similarity	NPD4378	Clinical (unspecified phase)
0.8542	High Similarity	NPD2796	Approved
0.8491	Intermediate Similarity	NPD3818	Discontinued
0.8365	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8365	Intermediate Similarity	NPD6166	Phase 2
0.8365	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD7075	Discontinued
0.8333	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8312	Intermediate Similarity	NPD6801	Discontinued
0.8299	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD3882	Suspended
0.8258	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.821	Intermediate Similarity	NPD7054	Approved
0.8205	Intermediate Similarity	NPD5402	Approved
0.8205	Intermediate Similarity	NPD3817	Phase 2
0.8194	Intermediate Similarity	NPD943	Approved
0.816	Intermediate Similarity	NPD7074	Phase 3
0.816	Intermediate Similarity	NPD7472	Approved
0.8146	Intermediate Similarity	NPD6799	Approved
0.8121	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.811	Intermediate Similarity	NPD6797	Phase 2
0.8105	Intermediate Similarity	NPD5403	Approved
0.8098	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8089	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8067	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD7251	Discontinued
0.8041	Intermediate Similarity	NPD2935	Discontinued
0.8025	Intermediate Similarity	NPD7819	Suspended
0.8013	Intermediate Similarity	NPD7411	Suspended
0.8012	Intermediate Similarity	NPD7808	Phase 3
0.8	Intermediate Similarity	NPD5494	Approved
0.7974	Intermediate Similarity	NPD5401	Approved
0.795	Intermediate Similarity	NPD6959	Discontinued
0.7949	Intermediate Similarity	NPD6599	Discontinued
0.7947	Intermediate Similarity	NPD3750	Approved
0.7919	Intermediate Similarity	NPD1551	Phase 2
0.7901	Intermediate Similarity	NPD6232	Discontinued
0.7892	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7891	Intermediate Similarity	NPD230	Phase 1
0.7866	Intermediate Similarity	NPD7473	Discontinued
0.7857	Intermediate Similarity	NPD2533	Approved
0.7857	Intermediate Similarity	NPD2534	Approved
0.7857	Intermediate Similarity	NPD2532	Approved
0.7844	Intermediate Similarity	NPD6559	Discontinued
0.7838	Intermediate Similarity	NPD6651	Approved
0.7771	Intermediate Similarity	NPD5844	Phase 1
0.7764	Intermediate Similarity	NPD3749	Approved
0.7763	Intermediate Similarity	NPD2800	Approved
0.7733	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD4628	Phase 3
0.7703	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7703	Intermediate Similarity	NPD1613	Approved
0.7702	Intermediate Similarity	NPD7768	Phase 2
0.7697	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD1465	Phase 2
0.7647	Intermediate Similarity	NPD1243	Approved
0.7647	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD920	Approved
0.7628	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD1247	Approved
0.7619	Intermediate Similarity	NPD3027	Phase 3
0.7616	Intermediate Similarity	NPD3748	Approved
0.7613	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD3751	Discontinued
0.7568	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD6100	Approved
0.7566	Intermediate Similarity	NPD6099	Approved
0.7552	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD6190	Approved
0.7543	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD2798	Approved
0.7532	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7033	Discontinued
0.75	Intermediate Similarity	NPD919	Approved
0.7485	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD1653	Approved
0.7483	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD3787	Discontinued
0.7466	Intermediate Similarity	NPD1203	Approved
0.7452	Intermediate Similarity	NPD7390	Discontinued
0.745	Intermediate Similarity	NPD2313	Discontinued
0.7432	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD2654	Approved
0.7403	Intermediate Similarity	NPD2344	Approved
0.7394	Intermediate Similarity	NPD1548	Phase 1
0.7379	Intermediate Similarity	NPD9269	Phase 2
0.7372	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD5953	Discontinued
0.7365	Intermediate Similarity	NPD9494	Approved
0.7353	Intermediate Similarity	NPD7286	Phase 2
0.7321	Intermediate Similarity	NPD3926	Phase 2
0.7314	Intermediate Similarity	NPD8434	Phase 2
0.731	Intermediate Similarity	NPD1610	Phase 2
0.7303	Intermediate Similarity	NPD447	Suspended
0.7301	Intermediate Similarity	NPD37	Approved
0.7278	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD2799	Discontinued
0.7273	Intermediate Similarity	NPD9545	Approved
0.7263	Intermediate Similarity	NPD4360	Phase 2
0.7263	Intermediate Similarity	NPD4363	Phase 3
0.7262	Intermediate Similarity	NPD5710	Approved
0.7262	Intermediate Similarity	NPD5711	Approved
0.726	Intermediate Similarity	NPD9717	Approved
0.7254	Intermediate Similarity	NPD9493	Approved
0.7253	Intermediate Similarity	NPD6781	Approved
0.7253	Intermediate Similarity	NPD6777	Approved
0.7253	Intermediate Similarity	NPD6780	Approved
0.7253	Intermediate Similarity	NPD6776	Approved
0.7253	Intermediate Similarity	NPD6779	Approved
0.7253	Intermediate Similarity	NPD6778	Approved
0.7253	Intermediate Similarity	NPD6782	Approved
0.7232	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD1470	Approved
0.7222	Intermediate Similarity	NPD9268	Approved
0.7222	Intermediate Similarity	NPD3226	Approved
0.7216	Intermediate Similarity	NPD8150	Discontinued
0.7215	Intermediate Similarity	NPD2309	Approved
0.7204	Intermediate Similarity	NPD7584	Approved
0.72	Intermediate Similarity	NPD6832	Phase 2
0.72	Intermediate Similarity	NPD4908	Phase 1
0.7197	Intermediate Similarity	NPD1652	Phase 2
0.7195	Intermediate Similarity	NPD6844	Discontinued
0.7192	Intermediate Similarity	NPD422	Phase 1
0.7192	Intermediate Similarity	NPD1201	Approved
0.719	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD5124	Phase 1
0.7188	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD6234	Discontinued
0.7169	Intermediate Similarity	NPD4965	Approved
0.7169	Intermediate Similarity	NPD4967	Phase 2
0.7169	Intermediate Similarity	NPD4966	Approved
0.7161	Intermediate Similarity	NPD4308	Phase 3
0.7159	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3972	Approved
0.7143	Intermediate Similarity	NPD8313	Approved
0.7143	Intermediate Similarity	NPD8312	Approved
0.7135	Intermediate Similarity	NPD7435	Discontinued
0.7128	Intermediate Similarity	NPD8151	Discontinued
0.7126	Intermediate Similarity	NPD7685	Pre-registration
0.7125	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD7458	Discontinued
0.7105	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD3268	Approved
0.7105	Intermediate Similarity	NPD3764	Approved
0.7101	Intermediate Similarity	NPD7199	Phase 2
0.7095	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD2403	Approved
0.707	Intermediate Similarity	NPD2346	Discontinued
0.7063	Intermediate Similarity	NPD3300	Phase 2
0.7048	Intermediate Similarity	NPD5761	Phase 2
0.7048	Intermediate Similarity	NPD5760	Phase 2
0.7043	Intermediate Similarity	NPD7696	Phase 3
0.7043	Intermediate Similarity	NPD7698	Approved
0.7043	Intermediate Similarity	NPD7697	Approved
0.7033	Intermediate Similarity	NPD4361	Phase 2
0.7033	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD2424	Discontinued
0.702	Intermediate Similarity	NPD2861	Phase 2
0.7012	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD5408	Approved
0.7006	Intermediate Similarity	NPD5404	Approved
0.7006	Intermediate Similarity	NPD5406	Approved
0.7006	Intermediate Similarity	NPD4288	Approved
0.7006	Intermediate Similarity	NPD5405	Approved
0.7006	Intermediate Similarity	NPD5353	Approved
0.7005	Intermediate Similarity	NPD7871	Phase 2
0.7005	Intermediate Similarity	NPD7870	Phase 2
0.7	Intermediate Similarity	NPD2797	Approved
0.7	Intermediate Similarity	NPD1164	Approved
0.6994	Remote Similarity	NPD7228	Approved
0.6993	Remote Similarity	NPD1296	Phase 2
0.6993	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD6798	Discontinued
0.6993	Remote Similarity	NPD411	Approved
0.6989	Remote Similarity	NPD6823	Phase 2
0.6984	Remote Similarity	NPD7701	Phase 2
0.698	Remote Similarity	NPD4749	Approved
0.6978	Remote Similarity	NPD6535	Approved
0.6978	Remote Similarity	NPD6534	Approved
0.6975	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD4662	Approved
0.6975	Remote Similarity	NPD4661	Approved
0.6973	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD1933	Approved

Structure

NPC95751 OpenBabel07101719512D 22 24 0 0 1 0 0 0 0 0999 V2000 3.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.8660 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8660 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 2 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 3.2321 0.8660 0.0000 C 0 0 2 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 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 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0000 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 3.7321 1.7321 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 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 12 2 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 22 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 6 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 1 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	46879794
ChEMBL	CHEMBL1081363
ZINC

Physicochemical Properties

Molecular Weight:	308.09
ALogP:	-3.1307
MLogP:	2.34
XLogP:	-0.936
# Rotatable Bonds:	6
Polar Surface Area:	127.45
# H-Bond Aceptor:	4
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	22

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