NPASS Natural Product

Natural Product: NPC119059

Natural Product ID:	NPC119059
Common Name:	Ophioglonol
IUPAC Name:	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(hydroxymethyl)chromen-4-one
Synonyms:	Ophioglonol
Molecular Formula:	C16H12O7
Standard InCHIKey:	NWYYMLNNXGJOKK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H12O7/c17-6-9-15(22)14-12(21)4-8(18)5-13(14)23-16(9)7-1-2-10(19)11(20)3-7/h1-5,17-21H,6H2
Canonical SMILES:	OCc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)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
NPO31176	Ophioglossum pedunculosum	Species	Ophioglossaceae	Eukaryota	Whole Plants			PMID[21401115]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		CC50	=	15900	nM	21401115

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 NPC119059 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	312
0.1-0.2	1228
0.2-0.3	2763
0.3-0.4	6598
0.4-0.5	6312
0.5-0.6	2396
0.6-0.7	3416
0.7-0.8	4205
0.8-0.85	1636
0.85-0.9	1436
0.9-0.95	548
0.95-1	39

Similarity Score	Similarity Level	Natural Product ID
0.9789	High Similarity	NPC108406
0.9716	High Similarity	NPC279121
0.9653	High Similarity	NPC87125
0.9653	High Similarity	NPC223579
0.9653	High Similarity	NPC287101
0.9653	High Similarity	NPC183950
0.9653	High Similarity	NPC137062
0.9653	High Similarity	NPC270465
0.9653	High Similarity	NPC52005
0.965	High Similarity	NPC95864
0.9648	High Similarity	NPC70136
0.9645	High Similarity	NPC175013
0.9586	High Similarity	NPC149127
0.9586	High Similarity	NPC286342
0.9586	High Similarity	NPC184136
0.9586	High Similarity	NPC188871
0.9583	High Similarity	NPC294852
0.9583	High Similarity	NPC321011
0.9583	High Similarity	NPC188679
0.9583	High Similarity	NPC3036
0.9583	High Similarity	NPC120464
0.958	High Similarity	NPC179271
0.958	High Similarity	NPC20791
0.9521	High Similarity	NPC125062
0.9521	High Similarity	NPC54394
0.9521	High Similarity	NPC252933
0.9521	High Similarity	NPC200740
0.9521	High Similarity	NPC260895
0.9517	High Similarity	NPC1612
0.9517	High Similarity	NPC183959
0.9517	High Similarity	NPC177298
0.9517	High Similarity	NPC105512
0.9517	High Similarity	NPC48479
0.9514	High Similarity	NPC12200
0.9514	High Similarity	NPC275772
0.9514	High Similarity	NPC239312
0.9514	High Similarity	NPC51443
0.9514	High Similarity	NPC130230
0.9514	High Similarity	NPC74881
0.9463	High Similarity	NPC470402
0.9459	High Similarity	NPC321779
0.9459	High Similarity	NPC213622
0.9456	High Similarity	NPC120163
0.9456	High Similarity	NPC260491
0.9456	High Similarity	NPC198826
0.9456	High Similarity	NPC246162
0.9456	High Similarity	NPC275836
0.9456	High Similarity	NPC83508
0.9456	High Similarity	NPC301323
0.9456	High Similarity	NPC212678
0.9456	High Similarity	NPC61506
0.9456	High Similarity	NPC293183
0.9456	High Similarity	NPC279989
0.9456	High Similarity	NPC162313
0.9456	High Similarity	NPC131624
0.9456	High Similarity	NPC9743
0.9456	High Similarity	NPC25270
0.9456	High Similarity	NPC240476
0.9456	High Similarity	NPC55205
0.9456	High Similarity	NPC222830
0.9456	High Similarity	NPC156222
0.9456	High Similarity	NPC239128
0.9456	High Similarity	NPC39732
0.9456	High Similarity	NPC187498
0.9456	High Similarity	NPC71334
0.9456	High Similarity	NPC57030
0.9456	High Similarity	NPC82325
0.9456	High Similarity	NPC241498
0.9456	High Similarity	NPC302950
0.9456	High Similarity	NPC219582
0.9456	High Similarity	NPC188203
0.9456	High Similarity	NPC256283
0.9456	High Similarity	NPC236637
0.9456	High Similarity	NPC100887
0.9456	High Similarity	NPC36835
0.9456	High Similarity	NPC60972
0.9456	High Similarity	NPC275722
0.9452	High Similarity	NPC88804
0.9452	High Similarity	NPC3825
0.9448	High Similarity	NPC195202
0.9448	High Similarity	NPC118726
0.9448	High Similarity	NPC12367
0.9444	High Similarity	NPC169749
0.9441	High Similarity	NPC242893
0.9441	High Similarity	NPC38065
0.94	High Similarity	NPC172202
0.94	High Similarity	NPC476410
0.94	High Similarity	NPC117418
0.94	High Similarity	NPC53545
0.94	High Similarity	NPC284127
0.9396	High Similarity	NPC153512
0.9396	High Similarity	NPC320825
0.9396	High Similarity	NPC326037
0.9396	High Similarity	NPC13858
0.9392	High Similarity	NPC325028
0.9392	High Similarity	NPC18727
0.9392	High Similarity	NPC213896
0.9392	High Similarity	NPC141212
0.9392	High Similarity	NPC192083
0.9392	High Similarity	NPC274327
0.9392	High Similarity	NPC183878
0.9392	High Similarity	NPC270620
0.9392	High Similarity	NPC179126
0.9392	High Similarity	NPC231018
0.9392	High Similarity	NPC255350
0.9392	High Similarity	NPC78326
0.9392	High Similarity	NPC176775
0.9392	High Similarity	NPC246328
0.9392	High Similarity	NPC236223
0.9392	High Similarity	NPC47781
0.9392	High Similarity	NPC256346
0.9392	High Similarity	NPC69394
0.9392	High Similarity	NPC27532
0.9392	High Similarity	NPC145379
0.9392	High Similarity	NPC22519
0.9392	High Similarity	NPC160951
0.9388	High Similarity	NPC28274
0.9388	High Similarity	NPC204515
0.9388	High Similarity	NPC50403
0.9388	High Similarity	NPC133953
0.9388	High Similarity	NPC31363
0.9384	High Similarity	NPC296197
0.9384	High Similarity	NPC216318
0.9384	High Similarity	NPC259713
0.9384	High Similarity	NPC17286
0.9384	High Similarity	NPC195351
0.9384	High Similarity	NPC159103
0.9379	High Similarity	NPC168803
0.9379	High Similarity	NPC62536
0.9379	High Similarity	NPC33265
0.9333	High Similarity	NPC52530
0.9333	High Similarity	NPC474055
0.9333	High Similarity	NPC183851
0.9333	High Similarity	NPC63454
0.9333	High Similarity	NPC472598
0.9329	High Similarity	NPC196439
0.9329	High Similarity	NPC201136
0.9329	High Similarity	NPC67396
0.9329	High Similarity	NPC4455
0.9329	High Similarity	NPC138360
0.9329	High Similarity	NPC201451
0.9329	High Similarity	NPC256612
0.9329	High Similarity	NPC2928
0.9329	High Similarity	NPC92659
0.9329	High Similarity	NPC227325
0.9329	High Similarity	NPC44079
0.9329	High Similarity	NPC167815
0.9329	High Similarity	NPC20830
0.9329	High Similarity	NPC183597
0.9329	High Similarity	NPC26227
0.9329	High Similarity	NPC133392
0.9329	High Similarity	NPC214138
0.9329	High Similarity	NPC163780
0.9329	High Similarity	NPC280339
0.9329	High Similarity	NPC146165
0.9329	High Similarity	NPC80534
0.9329	High Similarity	NPC50715
0.9329	High Similarity	NPC56786
0.9329	High Similarity	NPC2476
0.9329	High Similarity	NPC128863
0.9324	High Similarity	NPC260979
0.9324	High Similarity	NPC472912
0.9324	High Similarity	NPC477231
0.9324	High Similarity	NPC157784
0.9324	High Similarity	NPC19721
0.9324	High Similarity	NPC323626
0.9324	High Similarity	NPC257648
0.9324	High Similarity	NPC142540
0.9324	High Similarity	NPC123886
0.9324	High Similarity	NPC471982
0.9324	High Similarity	NPC324233
0.9324	High Similarity	NPC63187
0.9324	High Similarity	NPC37684
0.9324	High Similarity	NPC106976
0.932	High Similarity	NPC306821
0.932	High Similarity	NPC45873
0.932	High Similarity	NPC77858
0.932	High Similarity	NPC62042
0.932	High Similarity	NPC166753
0.932	High Similarity	NPC10467
0.932	High Similarity	NPC50728
0.9315	High Similarity	NPC80710
0.9315	High Similarity	NPC218490
0.9315	High Similarity	NPC276930
0.9315	High Similarity	NPC203747
0.9315	High Similarity	NPC194653
0.9315	High Similarity	NPC139364
0.9315	High Similarity	NPC254702
0.9301	High Similarity	NPC284556
0.9301	High Similarity	NPC301178
0.9276	High Similarity	NPC113163
0.9276	High Similarity	NPC305987
0.9276	High Similarity	NPC84324
0.9276	High Similarity	NPC198829
0.9276	High Similarity	NPC165970
0.9276	High Similarity	NPC288131
0.9276	High Similarity	NPC289771
0.9276	High Similarity	NPC474038
0.9276	High Similarity	NPC26326
0.9276	High Similarity	NPC66618

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC119059 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	337
0.1-0.2	848
0.2-0.3	1686
0.3-0.4	2597
0.4-0.5	1858
0.5-0.6	1102
0.6-0.7	533
0.7-0.8	141
0.8-0.85	32
0.85-0.9	21
0.9-0.95	4
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9716	High Similarity	NPD1511	Approved
0.958	High Similarity	NPD1512	Approved
0.9456	High Similarity	NPD1934	Approved
0.9392	High Similarity	NPD2393	Clinical (unspecified phase)
0.9392	High Similarity	NPD2801	Approved
0.9013	High Similarity	NPD3882	Suspended
0.8981	High Similarity	NPD3818	Discontinued
0.8974	High Similarity	NPD6167	Clinical (unspecified phase)
0.8974	High Similarity	NPD6166	Phase 2
0.8974	High Similarity	NPD6168	Clinical (unspecified phase)
0.8947	High Similarity	NPD3817	Phase 2
0.8924	High Similarity	NPD7054	Approved
0.8889	High Similarity	NPD1552	Clinical (unspecified phase)
0.8889	High Similarity	NPD1550	Clinical (unspecified phase)
0.8881	High Similarity	NPD1510	Phase 2
0.8868	High Similarity	NPD7472	Approved
0.8851	High Similarity	NPD4378	Clinical (unspecified phase)
0.8828	High Similarity	NPD1549	Phase 2
0.8812	High Similarity	NPD6797	Phase 2
0.8808	High Similarity	NPD4380	Phase 2
0.8758	High Similarity	NPD7251	Discontinued
0.875	High Similarity	NPD7074	Phase 3
0.871	High Similarity	NPD4381	Clinical (unspecified phase)
0.8704	High Similarity	NPD4338	Clinical (unspecified phase)
0.8645	High Similarity	NPD4868	Clinical (unspecified phase)
0.8589	High Similarity	NPD7808	Phase 3
0.8562	High Similarity	NPD2796	Approved
0.8472	Intermediate Similarity	NPD1240	Approved
0.8472	Intermediate Similarity	NPD943	Approved
0.8411	Intermediate Similarity	NPD6799	Approved
0.8356	Intermediate Similarity	NPD1607	Approved
0.8355	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD7075	Discontinued
0.8345	Intermediate Similarity	NPD1613	Approved
0.8345	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD5402	Approved
0.8333	Intermediate Similarity	NPD6801	Discontinued
0.8322	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.828	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.828	Intermediate Similarity	NPD7819	Suspended
0.825	Intermediate Similarity	NPD5494	Approved
0.8247	Intermediate Similarity	NPD5403	Approved
0.8242	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD5401	Approved
0.8232	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8228	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD3750	Approved
0.8194	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8188	Intermediate Similarity	NPD1551	Phase 2
0.8165	Intermediate Similarity	NPD1465	Phase 2
0.8163	Intermediate Similarity	NPD230	Phase 1
0.8153	Intermediate Similarity	NPD7411	Suspended
0.8148	Intermediate Similarity	NPD6232	Discontinued
0.8125	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.811	Intermediate Similarity	NPD7473	Discontinued
0.8089	Intermediate Similarity	NPD6599	Discontinued
0.8086	Intermediate Similarity	NPD6959	Discontinued
0.8012	Intermediate Similarity	NPD5844	Phase 1
0.8	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7976	Intermediate Similarity	NPD6559	Discontinued
0.7975	Intermediate Similarity	NPD1247	Approved
0.7974	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7963	Intermediate Similarity	NPD919	Approved
0.7959	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7908	Intermediate Similarity	NPD2800	Approved
0.7901	Intermediate Similarity	NPD3749	Approved
0.7891	Intermediate Similarity	NPD3027	Phase 3
0.7881	Intermediate Similarity	NPD3748	Approved
0.784	Intermediate Similarity	NPD7768	Phase 2
0.7831	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD2935	Discontinued
0.7801	Intermediate Similarity	NPD1548	Phase 1
0.78	Intermediate Similarity	NPD447	Suspended
0.7792	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD920	Approved
0.7771	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD2533	Approved
0.7771	Intermediate Similarity	NPD3926	Phase 2
0.7771	Intermediate Similarity	NPD2534	Approved
0.7771	Intermediate Similarity	NPD2532	Approved
0.7756	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD4628	Phase 3
0.774	Intermediate Similarity	NPD1203	Approved
0.7738	Intermediate Similarity	NPD3751	Discontinued
0.7736	Intermediate Similarity	NPD1653	Approved
0.7719	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD2313	Discontinued
0.7692	Intermediate Similarity	NPD6190	Approved
0.7677	Intermediate Similarity	NPD1243	Approved
0.7673	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD2344	Approved
0.7651	Intermediate Similarity	NPD7199	Phase 2
0.7635	Intermediate Similarity	NPD9494	Approved
0.7605	Intermediate Similarity	NPD3787	Discontinued
0.7597	Intermediate Similarity	NPD6100	Approved
0.7597	Intermediate Similarity	NPD6099	Approved
0.7586	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD1610	Phase 2
0.7578	Intermediate Similarity	NPD3226	Approved
0.7566	Intermediate Similarity	NPD1933	Approved
0.7566	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD9269	Phase 2
0.7532	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD7033	Discontinued
0.7516	Intermediate Similarity	NPD6651	Approved
0.75	Intermediate Similarity	NPD5953	Discontinued
0.7485	Intermediate Similarity	NPD7286	Phase 2
0.7484	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD2309	Approved
0.7467	Intermediate Similarity	NPD6832	Phase 2
0.7467	Intermediate Similarity	NPD4908	Phase 1
0.7466	Intermediate Similarity	NPD422	Phase 1
0.7456	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD2346	Discontinued
0.7432	Intermediate Similarity	NPD3225	Approved
0.7425	Intermediate Similarity	NPD6234	Discontinued
0.7419	Intermediate Similarity	NPD2799	Discontinued
0.7415	Intermediate Similarity	NPD9717	Approved
0.7389	Intermediate Similarity	NPD4363	Phase 3
0.7389	Intermediate Similarity	NPD4360	Phase 2
0.7377	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD7390	Discontinued
0.7368	Intermediate Similarity	NPD3268	Approved
0.7368	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD7685	Pre-registration
0.7333	Intermediate Similarity	NPD6844	Discontinued
0.7333	Intermediate Similarity	NPD37	Approved
0.7333	Intermediate Similarity	NPD2798	Approved
0.7308	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD4308	Phase 3
0.7305	Intermediate Similarity	NPD4967	Phase 2
0.7305	Intermediate Similarity	NPD4965	Approved
0.7305	Intermediate Similarity	NPD4966	Approved
0.7297	Intermediate Similarity	NPD1608	Approved
0.7296	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD8313	Approved
0.7273	Intermediate Similarity	NPD8312	Approved
0.7267	Intermediate Similarity	NPD2797	Approved
0.726	Intermediate Similarity	NPD9268	Approved
0.7255	Intermediate Similarity	NPD411	Approved
0.7253	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD4361	Phase 2
0.7246	Intermediate Similarity	NPD4288	Approved
0.7233	Intermediate Similarity	NPD1652	Phase 2
0.7233	Intermediate Similarity	NPD2654	Approved
0.723	Intermediate Similarity	NPD1201	Approved
0.7225	Intermediate Similarity	NPD7228	Approved
0.7222	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD5710	Approved
0.7193	Intermediate Similarity	NPD5711	Approved
0.7192	Intermediate Similarity	NPD9545	Approved
0.7191	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD2861	Phase 2
0.7152	Intermediate Similarity	NPD3266	Approved
0.7152	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD3267	Approved
0.7152	Intermediate Similarity	NPD1470	Approved
0.7151	Intermediate Similarity	NPD5242	Approved
0.7151	Intermediate Similarity	NPD8434	Phase 2
0.7143	Intermediate Similarity	NPD7584	Approved
0.7143	Intermediate Similarity	NPD1296	Phase 2
0.7143	Intermediate Similarity	NPD6798	Discontinued
0.7115	Intermediate Similarity	NPD5124	Phase 1
0.7115	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7266	Discontinued
0.7105	Intermediate Similarity	NPD1019	Discontinued
0.7097	Intermediate Similarity	NPD6233	Phase 2
0.7095	Intermediate Similarity	NPD17	Approved
0.7093	Intermediate Similarity	NPD7229	Phase 3
0.7083	Intermediate Similarity	NPD1241	Discontinued
0.7078	Intermediate Similarity	NPD4625	Phase 3
0.7067	Intermediate Similarity	NPD1481	Phase 2
0.7066	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD6386	Approved
0.7066	Intermediate Similarity	NPD6385	Approved
0.7059	Intermediate Similarity	NPD3018	Phase 2
0.7055	Intermediate Similarity	NPD9493	Approved
0.7051	Intermediate Similarity	NPD4307	Phase 2
0.7041	Intermediate Similarity	NPD5353	Approved
0.7032	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD3764	Approved
0.702	Intermediate Similarity	NPD4749	Approved
0.7012	Intermediate Similarity	NPD4662	Approved
0.7012	Intermediate Similarity	NPD4661	Approved
0.7011	Intermediate Similarity	NPD2403	Approved
0.7011	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD5536	Phase 2
0.7006	Intermediate Similarity	NPD6355	Discontinued
0.7005	Intermediate Similarity	NPD6777	Approved
0.7005	Intermediate Similarity	NPD6779	Approved
0.7005	Intermediate Similarity	NPD6776	Approved
0.7005	Intermediate Similarity	NPD6782	Approved
0.7005	Intermediate Similarity	NPD6780	Approved
0.7005	Intermediate Similarity	NPD6781	Approved
0.7005	Intermediate Similarity	NPD6778	Approved
0.7	Intermediate Similarity	NPD1535	Discovery

Structure

CID119059 OpenBabel06191715472D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7321 -1.0000 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 1.7321 0.0000 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 -1.7321 -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 -0.8660 1.5000 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 -3.4641 -0.0000 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 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 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 -1.7321 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 -4.3301 0.5000 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 -0.0000 3.0000 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 2 2 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 11 2 0 0 0 0 10 19 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 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11347622
ChEMBL	CHEMBL1773608
ZINC

Physicochemical Properties

Molecular Weight:	316.06
ALogP:	-2.8824
MLogP:	2.45
XLogP:	0.606
# Rotatable Bonds:	7
Polar Surface Area:	127.45
# H-Bond Aceptor:	2
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	23

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