NPASS Natural Product

Natural Product: NPC153512

Natural Product ID:	NPC153512
Common Name:	Ophioglonin
IUPAC Name:	3,4,8,10-tetrahydroxy-5H-isochromeno[4,3-b]chromen-7-one
Synonyms:	Ophioglonin
Molecular Formula:	C16H10O7
Standard InCHIKey:	XUFSGVREMRKLBR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H10O7/c17-6-3-10(19)12-11(4-6)23-15-7-1-2-9(18)13(20)8(7)5-22-16(15)14(12)21/h1-4,17-20H,5H2
Canonical SMILES:	Oc1cc(O)c2c(c1)oc1c(c2=O)OCc2c1ccc(c2O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO29649	Areca catechu	Species	Arecaceae	Eukaryota		TCMSP*
NPO1334	Senegalia catechu	Species	Fabaceae	Eukaryota		TM-MC*
NPO22193	Ophioglossum petiolatum	Species	Ophioglossaceae	Eukaryota	Whole Plants	PMID[15787440]
NPO31176	Ophioglossum pedunculosum	Species	Ophioglossaceae	Eukaryota	Whole Plants	PMID[21401115]

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Organism	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	Activity	=	25	%	15787440
NPT2	Others	Unspecified		CC50	=	20400	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 NPC153512 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	349
0.1-0.2	1342
0.2-0.3	2856
0.3-0.4	6982
0.4-0.5	5839
0.5-0.6	2492
0.6-0.7	3818
0.7-0.8	4004
0.8-0.85	1918
0.85-0.9	1057
0.9-0.95	227
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9667	High Similarity	NPC80534
0.9667	High Similarity	NPC56786
0.953	High Similarity	NPC149127
0.953	High Similarity	NPC286342
0.953	High Similarity	NPC188871
0.9477	High Similarity	NPC280680
0.9467	High Similarity	NPC260895
0.9463	High Similarity	NPC87125
0.9463	High Similarity	NPC270465
0.9404	High Similarity	NPC279989
0.9404	High Similarity	NPC82325
0.9396	High Similarity	NPC119059
0.9392	High Similarity	NPC179271
0.9392	High Similarity	NPC20791
0.9342	High Similarity	NPC78326
0.9342	High Similarity	NPC270620
0.9342	High Similarity	NPC236223
0.9342	High Similarity	NPC179126
0.9338	High Similarity	NPC125062
0.9338	High Similarity	NPC252933
0.9338	High Similarity	NPC54394
0.9338	High Similarity	NPC200740
0.9329	High Similarity	NPC74881
0.9329	High Similarity	NPC108406
0.9329	High Similarity	NPC51443
0.9286	High Similarity	NPC273843
0.9281	High Similarity	NPC214138
0.9281	High Similarity	NPC67396
0.9281	High Similarity	NPC133392
0.9276	High Similarity	NPC123886
0.9276	High Similarity	NPC55205
0.9262	High Similarity	NPC169749
0.9257	High Similarity	NPC279121
0.9241	High Similarity	NPC477517
0.9221	High Similarity	NPC24640
0.9221	High Similarity	NPC265511
0.9221	High Similarity	NPC475799
0.9221	High Similarity	NPC471500
0.9221	High Similarity	NPC13779
0.9221	High Similarity	NPC245546
0.9221	High Similarity	NPC43243
0.9221	High Similarity	NPC266960
0.9216	High Similarity	NPC141212
0.9216	High Similarity	NPC162351
0.9216	High Similarity	NPC58382
0.9211	High Similarity	NPC236769
0.9211	High Similarity	NPC133953
0.9211	High Similarity	NPC28274
0.9211	High Similarity	NPC50403
0.9205	High Similarity	NPC195351
0.9205	High Similarity	NPC223579
0.9205	High Similarity	NPC287101
0.9205	High Similarity	NPC183950
0.9205	High Similarity	NPC159103
0.9205	High Similarity	NPC137062
0.9205	High Similarity	NPC52005
0.92	High Similarity	NPC95864
0.92	High Similarity	NPC259632
0.9195	High Similarity	NPC70136
0.9189	High Similarity	NPC175013
0.9167	High Similarity	NPC474960
0.9161	High Similarity	NPC471515
0.9161	High Similarity	NPC287979
0.9161	High Similarity	NPC471479
0.9161	High Similarity	NPC176665
0.9161	High Similarity	NPC237418
0.9161	High Similarity	NPC163524
0.9161	High Similarity	NPC203891
0.9161	High Similarity	NPC101830
0.9161	High Similarity	NPC110070
0.9161	High Similarity	NPC305663
0.9156	High Similarity	NPC201451
0.9156	High Similarity	NPC26227
0.9156	High Similarity	NPC44079
0.915	High Similarity	NPC63187
0.915	High Similarity	NPC36835
0.915	High Similarity	NPC260491
0.915	High Similarity	NPC246162
0.915	High Similarity	NPC9743
0.915	High Similarity	NPC240476
0.915	High Similarity	NPC157784
0.915	High Similarity	NPC37684
0.915	High Similarity	NPC61506
0.9145	High Similarity	NPC184136
0.9145	High Similarity	NPC166753
0.9145	High Similarity	NPC85131
0.9145	High Similarity	NPC77858
0.9145	High Similarity	NPC50728
0.9139	High Similarity	NPC294852
0.9139	High Similarity	NPC3036
0.9139	High Similarity	NPC19545
0.9139	High Similarity	NPC321011
0.9139	High Similarity	NPC120464
0.9139	High Similarity	NPC188679
0.9114	High Similarity	NPC186686
0.9108	High Similarity	NPC289771
0.9108	High Similarity	NPC173137
0.9103	High Similarity	NPC7846
0.9103	High Similarity	NPC210459
0.9103	High Similarity	NPC204854
0.9103	High Similarity	NPC4481
0.9103	High Similarity	NPC152166
0.9103	High Similarity	NPC261004
0.9103	High Similarity	NPC18607
0.9103	High Similarity	NPC191459
0.9103	High Similarity	NPC288669
0.9103	High Similarity	NPC130894
0.9103	High Similarity	NPC18772
0.9103	High Similarity	NPC9609
0.9103	High Similarity	NPC300943
0.9103	High Similarity	NPC176300
0.9103	High Similarity	NPC253634
0.9103	High Similarity	NPC22472
0.9103	High Similarity	NPC115798
0.9103	High Similarity	NPC105242
0.9103	High Similarity	NPC55738
0.9103	High Similarity	NPC19687
0.9103	High Similarity	NPC25495
0.9103	High Similarity	NPC143828
0.9097	High Similarity	NPC292107
0.9097	High Similarity	NPC98661
0.9097	High Similarity	NPC13858
0.9097	High Similarity	NPC49824
0.9097	High Similarity	NPC474638
0.9097	High Similarity	NPC247017
0.9097	High Similarity	NPC320825
0.9097	High Similarity	NPC55619
0.9097	High Similarity	NPC326037
0.9097	High Similarity	NPC100916
0.9097	High Similarity	NPC282307
0.9097	High Similarity	NPC170026
0.9097	High Similarity	NPC200388
0.9097	High Similarity	NPC3980
0.9091	High Similarity	NPC325028
0.9091	High Similarity	NPC246328
0.9091	High Similarity	NPC27532
0.9091	High Similarity	NPC170492
0.9091	High Similarity	NPC256346
0.9085	High Similarity	NPC304295
0.9085	High Similarity	NPC225731
0.9085	High Similarity	NPC59162
0.9085	High Similarity	NPC76376
0.9085	High Similarity	NPC205046
0.9079	High Similarity	NPC183959
0.9079	High Similarity	NPC48479
0.9079	High Similarity	NPC1612
0.9079	High Similarity	NPC177298
0.9079	High Similarity	NPC105512
0.9073	High Similarity	NPC86847
0.9073	High Similarity	NPC12200
0.9073	High Similarity	NPC275772
0.9073	High Similarity	NPC130230
0.9073	High Similarity	NPC239312
0.9073	High Similarity	NPC140840
0.9057	High Similarity	NPC303174
0.9051	High Similarity	NPC78332
0.9051	High Similarity	NPC211107
0.9045	High Similarity	NPC297212
0.9045	High Similarity	NPC321399
0.9045	High Similarity	NPC470183
0.9045	High Similarity	NPC471744
0.9045	High Similarity	NPC36217
0.9045	High Similarity	NPC139036
0.9038	High Similarity	NPC174908
0.9038	High Similarity	NPC93376
0.9038	High Similarity	NPC29841
0.9038	High Similarity	NPC227192
0.9038	High Similarity	NPC78302
0.9038	High Similarity	NPC52530
0.9038	High Similarity	NPC472438
0.9038	High Similarity	NPC67876
0.9038	High Similarity	NPC189179
0.9038	High Similarity	NPC75215
0.9038	High Similarity	NPC224137
0.9038	High Similarity	NPC235215
0.9038	High Similarity	NPC7973
0.9032	High Similarity	NPC213622
0.9032	High Similarity	NPC189960
0.9032	High Similarity	NPC32557
0.9026	High Similarity	NPC293183
0.9026	High Similarity	NPC25270
0.9026	High Similarity	NPC275836
0.9026	High Similarity	NPC71334
0.9026	High Similarity	NPC275722
0.9026	High Similarity	NPC301123
0.9026	High Similarity	NPC222830
0.9026	High Similarity	NPC256283
0.9026	High Similarity	NPC162313
0.9026	High Similarity	NPC19721
0.9026	High Similarity	NPC120163
0.9026	High Similarity	NPC301323
0.9026	High Similarity	NPC236637
0.9026	High Similarity	NPC304954
0.9026	High Similarity	NPC131624
0.9026	High Similarity	NPC188203
0.9026	High Similarity	NPC27208
0.9026	High Similarity	NPC302950
0.9026	High Similarity	NPC156222
0.9026	High Similarity	NPC239128
0.9026	High Similarity	NPC39732

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC153512 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	359
0.1-0.2	923
0.2-0.3	1707
0.3-0.4	2622
0.4-0.5	1840
0.5-0.6	1052
0.6-0.7	482
0.7-0.8	123
0.8-0.85	37
0.85-0.9	13
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9392	High Similarity	NPD1512	Approved
0.9257	High Similarity	NPD1511	Approved
0.9026	High Similarity	NPD1934	Approved
0.8974	High Similarity	NPD3882	Suspended
0.8968	High Similarity	NPD2393	Clinical (unspecified phase)
0.8968	High Similarity	NPD2801	Approved
0.891	High Similarity	NPD3817	Phase 2
0.882	High Similarity	NPD6168	Clinical (unspecified phase)
0.882	High Similarity	NPD6167	Clinical (unspecified phase)
0.882	High Similarity	NPD6166	Phase 2
0.878	High Similarity	NPD6797	Phase 2
0.8727	High Similarity	NPD7251	Discontinued
0.8693	High Similarity	NPD4378	Clinical (unspecified phase)
0.8675	High Similarity	NPD4338	Clinical (unspecified phase)
0.8563	High Similarity	NPD7808	Phase 3
0.8545	High Similarity	NPD7054	Approved
0.8494	Intermediate Similarity	NPD7472	Approved
0.8485	Intermediate Similarity	NPD3818	Discontinued
0.8477	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8477	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8467	Intermediate Similarity	NPD1510	Phase 2
0.8438	Intermediate Similarity	NPD5402	Approved
0.8421	Intermediate Similarity	NPD1549	Phase 2
0.8418	Intermediate Similarity	NPD4380	Phase 2
0.8387	Intermediate Similarity	NPD6799	Approved
0.8385	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8383	Intermediate Similarity	NPD7074	Phase 3
0.8344	Intermediate Similarity	NPD5403	Approved
0.8333	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD5401	Approved
0.8333	Intermediate Similarity	NPD7075	Discontinued
0.8312	Intermediate Similarity	NPD3750	Approved
0.8301	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8261	Intermediate Similarity	NPD1465	Phase 2
0.8261	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8261	Intermediate Similarity	NPD7819	Suspended
0.8224	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8199	Intermediate Similarity	NPD6801	Discontinued
0.8187	Intermediate Similarity	NPD6599	Discontinued
0.8182	Intermediate Similarity	NPD6959	Discontinued
0.817	Intermediate Similarity	NPD2796	Approved
0.8133	Intermediate Similarity	NPD6232	Discontinued
0.8121	Intermediate Similarity	NPD5494	Approved
0.8118	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8098	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD7473	Discontinued
0.8079	Intermediate Similarity	NPD943	Approved
0.8079	Intermediate Similarity	NPD1240	Approved
0.8047	Intermediate Similarity	NPD3751	Discontinued
0.8	Intermediate Similarity	NPD5844	Phase 1
0.8	Intermediate Similarity	NPD3749	Approved
0.7987	Intermediate Similarity	NPD3748	Approved
0.7974	Intermediate Similarity	NPD1607	Approved
0.7964	Intermediate Similarity	NPD1247	Approved
0.7952	Intermediate Similarity	NPD919	Approved
0.7917	Intermediate Similarity	NPD3787	Discontinued
0.7914	Intermediate Similarity	NPD7411	Suspended
0.7843	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD1613	Approved
0.7821	Intermediate Similarity	NPD1551	Phase 2
0.7815	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7792	Intermediate Similarity	NPD230	Phase 1
0.7765	Intermediate Similarity	NPD3926	Phase 2
0.7765	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD2534	Approved
0.7764	Intermediate Similarity	NPD2532	Approved
0.7764	Intermediate Similarity	NPD2533	Approved
0.7748	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD7768	Phase 2
0.7719	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7673	Intermediate Similarity	NPD2800	Approved
0.7597	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD6190	Approved
0.7576	Intermediate Similarity	NPD3226	Approved
0.7569	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD6559	Discontinued
0.7544	Intermediate Similarity	NPD7199	Phase 2
0.7532	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7390	Discontinued
0.7484	Intermediate Similarity	NPD6100	Approved
0.7484	Intermediate Similarity	NPD2935	Discontinued
0.7484	Intermediate Similarity	NPD6099	Approved
0.7459	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD920	Approved
0.7453	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD447	Suspended
0.7439	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD2346	Discontinued
0.7438	Intermediate Similarity	NPD2344	Approved
0.7432	Intermediate Similarity	NPD1548	Phase 1
0.7427	Intermediate Similarity	NPD6234	Discontinued
0.7423	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD3027	Phase 3
0.7416	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD4628	Phase 3
0.7389	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD1203	Approved
0.738	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD2313	Discontinued
0.7355	Intermediate Similarity	NPD4908	Phase 1
0.7353	Intermediate Similarity	NPD4288	Approved
0.7351	Intermediate Similarity	NPD1610	Phase 2
0.7349	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD1243	Approved
0.7333	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD3225	Approved
0.7312	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD1653	Approved
0.729	Intermediate Similarity	NPD9494	Approved
0.7278	Intermediate Similarity	NPD8313	Approved
0.7278	Intermediate Similarity	NPD8312	Approved
0.7278	Intermediate Similarity	NPD4060	Phase 1
0.7261	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD2309	Approved
0.7237	Intermediate Similarity	NPD1201	Approved
0.7237	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD37	Approved
0.7233	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD1933	Approved
0.7232	Intermediate Similarity	NPD7228	Approved
0.7229	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD1471	Phase 3
0.7216	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD4967	Phase 2
0.7209	Intermediate Similarity	NPD4965	Approved
0.7209	Intermediate Similarity	NPD4966	Approved
0.7207	Intermediate Similarity	NPD5953	Discontinued
0.7205	Intermediate Similarity	NPD2799	Discontinued
0.7204	Intermediate Similarity	NPD4360	Phase 2
0.7204	Intermediate Similarity	NPD4363	Phase 3
0.72	Intermediate Similarity	NPD5710	Approved
0.72	Intermediate Similarity	NPD5711	Approved
0.7196	Intermediate Similarity	NPD6779	Approved
0.7196	Intermediate Similarity	NPD6778	Approved
0.7196	Intermediate Similarity	NPD6776	Approved
0.7196	Intermediate Similarity	NPD6777	Approved
0.7196	Intermediate Similarity	NPD6782	Approved
0.7196	Intermediate Similarity	NPD6780	Approved
0.7196	Intermediate Similarity	NPD6781	Approved
0.7191	Intermediate Similarity	NPD7286	Phase 2
0.719	Intermediate Similarity	NPD9269	Phase 2
0.7188	Intermediate Similarity	NPD6651	Approved
0.7173	Intermediate Similarity	NPD7435	Discontinued
0.7169	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD7685	Pre-registration
0.7161	Intermediate Similarity	NPD1470	Approved
0.716	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD8434	Phase 2
0.7158	Intermediate Similarity	NPD8150	Discontinued
0.7152	Intermediate Similarity	NPD3268	Approved
0.7152	Intermediate Similarity	NPD6798	Discontinued
0.7143	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6832	Phase 2
0.7125	Intermediate Similarity	NPD6355	Discontinued
0.7124	Intermediate Similarity	NPD422	Phase 1
0.7119	Intermediate Similarity	NPD2403	Approved
0.7115	Intermediate Similarity	NPD2798	Approved
0.7108	Intermediate Similarity	NPD3300	Phase 2
0.7107	Intermediate Similarity	NPD6233	Phase 2
0.7102	Intermediate Similarity	NPD7229	Phase 3
0.7099	Intermediate Similarity	NPD7033	Discontinued
0.7091	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD4625	Phase 3
0.7081	Intermediate Similarity	NPD4287	Approved
0.7078	Intermediate Similarity	NPD1608	Approved
0.7078	Intermediate Similarity	NPD9717	Approved
0.7055	Intermediate Similarity	NPD5406	Approved
0.7055	Intermediate Similarity	NPD5408	Approved
0.7055	Intermediate Similarity	NPD5405	Approved
0.7055	Intermediate Similarity	NPD5404	Approved
0.7051	Intermediate Similarity	NPD2797	Approved
0.7044	Intermediate Similarity	NPD3764	Approved
0.7035	Intermediate Similarity	NPD6844	Discontinued
0.6995	Remote Similarity	NPD7696	Phase 3
0.6995	Remote Similarity	NPD7698	Approved
0.6995	Remote Similarity	NPD7697	Approved
0.6994	Remote Similarity	NPD4308	Phase 3
0.699	Remote Similarity	NPD8151	Discontinued
0.6984	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD4361	Phase 2
0.6979	Remote Similarity	NPD2494	Approved
0.6979	Remote Similarity	NPD3452	Approved
0.6979	Remote Similarity	NPD2493	Approved
0.6979	Remote Similarity	NPD3450	Approved
0.6966	Remote Similarity	NPD5242	Approved
0.6962	Remote Similarity	NPD2861	Phase 2
0.6959	Remote Similarity	NPD7871	Phase 2
0.6959	Remote Similarity	NPD7870	Phase 2
0.6954	Remote Similarity	NPD7874	Approved
0.6954	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD2354	Approved
0.6943	Remote Similarity	NPD3267	Approved
0.6943	Remote Similarity	NPD3266	Approved
0.6939	Remote Similarity	NPD7701	Phase 2
0.6937	Remote Similarity	NPD411	Approved
0.6931	Remote Similarity	NPD6535	Approved
0.6931	Remote Similarity	NPD6534	Approved

Structure

CID153512 OpenBabel06191715522D 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 3.4641 -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 4.3301 -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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -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 -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 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 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 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 -2.5981 -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 -0.0000 -0.0000 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 2 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11461162
ChEMBL	CHEMBL480269
ZINC

Physicochemical Properties

Molecular Weight:	314.04
ALogP:	-2.8274
MLogP:	2.45
XLogP:	0.752
# Rotatable Bonds:	4
Polar Surface Area:	116.45
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	23

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