NPASS Natural Product

Natural Product: NPC476463

Natural Product ID:	NPC476463
Common Name:	Thunberginol D
IUPAC Name:	3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydroisochromen-1-one
Synonyms:	thunberginol D
Molecular Formula:	C15H12O6
Standard InCHIKey:	NNFSGOSBNORREV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H12O6/c16-9-3-8-5-13(7-1-2-10(17)11(18)4-7)21-15(20)14(8)12(19)6-9/h1-4,6,13,16-19H,5H2
Canonical SMILES:	Oc1cc2CC(OC(=O)c2c(c1)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
NPO33513	hydrangeae dulcis folium	Species	NA	NA				PMID[9871657]
NPO9360.1	Hydrangea macrophylla var. thunbergii	Varieties	Hydrangeaceae	Eukaryota	Leaves			PMID[17609121]

Biological Activity

Activity Type	# Activity
Others	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	4	%	16309317
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	12.5	%	17629328
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	2.8	%	23642481
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	-0.8	%	19700322
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	-1.2	%	15165138

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 NPC476463 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	289
0.1-0.2	1080
0.2-0.3	2315
0.3-0.4	5085
0.4-0.5	7553
0.5-0.6	3085
0.6-0.7	3633
0.7-0.8	5310
0.8-0.85	2050
0.85-0.9	460
0.9-0.95	27
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9507	High Similarity	NPC257025
0.95	High Similarity	NPC155205
0.9459	High Similarity	NPC227062
0.9286	High Similarity	NPC261292
0.9286	High Similarity	NPC301915
0.9257	High Similarity	NPC295646
0.9195	High Similarity	NPC125487
0.9195	High Similarity	NPC281703
0.9189	High Similarity	NPC204350
0.9155	High Similarity	NPC471819
0.9155	High Similarity	NPC134969
0.9133	High Similarity	NPC67396
0.9116	High Similarity	NPC294852
0.9116	High Similarity	NPC321011
0.9116	High Similarity	NPC188679
0.911	High Similarity	NPC138978
0.911	High Similarity	NPC268366
0.9085	High Similarity	NPC472602
0.9078	High Similarity	NPC235115
0.9073	High Similarity	NPC24640
0.9067	High Similarity	NPC281477
0.9054	High Similarity	NPC183959
0.9054	High Similarity	NPC1612
0.9028	High Similarity	NPC53649
0.9007	High Similarity	NPC199926
0.9007	High Similarity	NPC16082
0.9007	High Similarity	NPC82592
0.9007	High Similarity	NPC20541
0.9	High Similarity	NPC167903
0.8958	High Similarity	NPC158472
0.8954	High Similarity	NPC210459
0.8947	High Similarity	NPC150227
0.8944	High Similarity	NPC223836
0.8933	High Similarity	NPC227485
0.8933	High Similarity	NPC204515
0.8926	High Similarity	NPC237440
0.8926	High Similarity	NPC270160
0.8919	High Similarity	NPC81835
0.8912	High Similarity	NPC83272
0.8896	High Similarity	NPC36217
0.8896	High Similarity	NPC471744
0.8896	High Similarity	NPC321399
0.8889	High Similarity	NPC84935
0.8889	High Similarity	NPC247409
0.8889	High Similarity	NPC77679
0.8889	High Similarity	NPC88269
0.8889	High Similarity	NPC190020
0.8881	High Similarity	NPC70380
0.8874	High Similarity	NPC302950
0.8874	High Similarity	NPC246162
0.8874	High Similarity	NPC36835
0.8874	High Similarity	NPC236637
0.8874	High Similarity	NPC61506
0.8874	High Similarity	NPC9743
0.8874	High Similarity	NPC260491
0.8874	High Similarity	NPC240476
0.8874	High Similarity	NPC219582
0.8867	High Similarity	NPC96501
0.8867	High Similarity	NPC85131
0.8865	High Similarity	NPC153783
0.8859	High Similarity	NPC3036
0.8851	High Similarity	NPC473023
0.8844	High Similarity	NPC242893
0.8844	High Similarity	NPC38065
0.8844	High Similarity	NPC151607
0.8844	High Similarity	NPC42540
0.8839	High Similarity	NPC112418
0.8831	High Similarity	NPC85121
0.8831	High Similarity	NPC329091
0.8828	High Similarity	NPC472601
0.8828	High Similarity	NPC472600
0.8819	High Similarity	NPC191835
0.8819	High Similarity	NPC212693
0.8819	High Similarity	NPC126739
0.8819	High Similarity	NPC478200
0.8819	High Similarity	NPC33144
0.8819	High Similarity	NPC94248
0.8819	High Similarity	NPC197666
0.8816	High Similarity	NPC325028
0.8816	High Similarity	NPC256346
0.8816	High Similarity	NPC192083
0.8816	High Similarity	NPC27532
0.8816	High Similarity	NPC18727
0.8816	High Similarity	NPC213896
0.8816	High Similarity	NPC246328
0.8811	High Similarity	NPC291454
0.8808	High Similarity	NPC215921
0.8808	High Similarity	NPC70016
0.8808	High Similarity	NPC202157
0.88	High Similarity	NPC105512
0.8792	High Similarity	NPC95864
0.8782	High Similarity	NPC471745
0.8782	High Similarity	NPC472964
0.8782	High Similarity	NPC201800
0.8776	High Similarity	NPC121573
0.8776	High Similarity	NPC226738
0.8776	High Similarity	NPC190587
0.8776	High Similarity	NPC469542
0.8776	High Similarity	NPC478202
0.8776	High Similarity	NPC159721
0.8776	High Similarity	NPC470130
0.8776	High Similarity	NPC22176
0.8774	High Similarity	NPC472902
0.8774	High Similarity	NPC24627
0.8767	High Similarity	NPC472603
0.8767	High Similarity	NPC472604
0.8767	High Similarity	NPC130485
0.8767	High Similarity	NPC472605
0.8767	High Similarity	NPC313123
0.8767	High Similarity	NPC478217
0.8767	High Similarity	NPC158634
0.8766	High Similarity	NPC474010
0.8766	High Similarity	NPC108456
0.8766	High Similarity	NPC135222
0.8759	High Similarity	NPC105456
0.8759	High Similarity	NPC32360
0.8759	High Similarity	NPC139634
0.8759	High Similarity	NPC268052
0.8758	High Similarity	NPC79998
0.8758	High Similarity	NPC38898
0.8758	High Similarity	NPC321779
0.875	High Similarity	NPC19721
0.875	High Similarity	NPC106976
0.875	High Similarity	NPC260979
0.875	High Similarity	NPC62907
0.875	High Similarity	NPC71256
0.8742	High Similarity	NPC151473
0.8742	High Similarity	NPC470107
0.8742	High Similarity	NPC62042
0.8741	High Similarity	NPC27407
0.8741	High Similarity	NPC142027
0.8734	High Similarity	NPC472452
0.8733	High Similarity	NPC218490
0.8733	High Similarity	NPC119059
0.8733	High Similarity	NPC221352
0.8733	High Similarity	NPC276930
0.8726	High Similarity	NPC186686
0.8725	High Similarity	NPC51513
0.8725	High Similarity	NPC267509
0.8725	High Similarity	NPC202112
0.8723	High Similarity	NPC219892
0.8723	High Similarity	NPC189823
0.8723	High Similarity	NPC470831
0.8723	High Similarity	NPC214702
0.8716	High Similarity	NPC210425
0.8716	High Similarity	NPC279121
0.8716	High Similarity	NPC280404
0.8716	High Similarity	NPC277426
0.8716	High Similarity	NPC86373
0.8707	High Similarity	NPC250755
0.8707	High Similarity	NPC322112
0.8707	High Similarity	NPC82913
0.8707	High Similarity	NPC471733
0.8701	High Similarity	NPC471500
0.8701	High Similarity	NPC278778
0.8701	High Similarity	NPC153512
0.8701	High Similarity	NPC291878
0.8701	High Similarity	NPC195796
0.8701	High Similarity	NPC35038
0.8701	High Similarity	NPC326037
0.8701	High Similarity	NPC201837
0.8701	High Similarity	NPC54928
0.8701	High Similarity	NPC13858
0.8701	High Similarity	NPC320825
0.8701	High Similarity	NPC235165
0.8701	High Similarity	NPC255106
0.8699	High Similarity	NPC187690
0.8693	High Similarity	NPC238672
0.8693	High Similarity	NPC298692
0.8693	High Similarity	NPC74924
0.8693	High Similarity	NPC291510
0.8693	High Similarity	NPC144801
0.8693	High Similarity	NPC89474
0.8693	High Similarity	NPC469550
0.8693	High Similarity	NPC43872
0.8693	High Similarity	NPC197188
0.8693	High Similarity	NPC116850
0.8693	High Similarity	NPC141212
0.869	High Similarity	NPC221104
0.869	High Similarity	NPC175552
0.8671	High Similarity	NPC175943
0.8671	High Similarity	NPC293319
0.8671	High Similarity	NPC248150
0.8671	High Similarity	NPC471788
0.8667	High Similarity	NPC108406
0.8667	High Similarity	NPC166583
0.8667	High Similarity	NPC125449
0.8667	High Similarity	NPC53362
0.8667	High Similarity	NPC188074
0.8662	High Similarity	NPC14030
0.8662	High Similarity	NPC211107
0.8662	High Similarity	NPC291957
0.8658	High Similarity	NPC70136
0.8658	High Similarity	NPC32470
0.8654	High Similarity	NPC292415
0.8654	High Similarity	NPC470183
0.8654	High Similarity	NPC299436
0.8654	High Similarity	NPC200594
0.8654	High Similarity	NPC474960
0.8652	High Similarity	NPC233056

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476463 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	288
0.1-0.2	839
0.2-0.3	1572
0.3-0.4	2634
0.4-0.5	2032
0.5-0.6	1149
0.6-0.7	467
0.7-0.8	140
0.8-0.85	32
0.85-0.9	8
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8874	High Similarity	NPD1934	Approved
0.8816	High Similarity	NPD2393	Clinical (unspecified phase)
0.8716	High Similarity	NPD1511	Approved
0.8601	High Similarity	NPD230	Phase 1
0.86	High Similarity	NPD1512	Approved
0.8581	High Similarity	NPD4868	Clinical (unspecified phase)
0.8531	High Similarity	NPD943	Approved
0.8503	High Similarity	NPD970	Clinical (unspecified phase)
0.8452	Intermediate Similarity	NPD1465	Phase 2
0.8435	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8435	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8428	Intermediate Similarity	NPD6232	Discontinued
0.8378	Intermediate Similarity	NPD1549	Phase 2
0.8333	Intermediate Similarity	NPD2801	Approved
0.8333	Intermediate Similarity	NPD7819	Suspended
0.8323	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD6166	Phase 2
0.8323	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8299	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8299	Intermediate Similarity	NPD1510	Phase 2
0.828	Intermediate Similarity	NPD3817	Phase 2
0.8272	Intermediate Similarity	NPD7473	Discontinued
0.8258	Intermediate Similarity	NPD4380	Phase 2
0.8232	Intermediate Similarity	NPD7074	Phase 3
0.8221	Intermediate Similarity	NPD3818	Discontinued
0.8193	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD7075	Discontinued
0.8171	Intermediate Similarity	NPD7054	Approved
0.8171	Intermediate Similarity	NPD5844	Phase 1
0.8121	Intermediate Similarity	NPD7472	Approved
0.8113	Intermediate Similarity	NPD3882	Suspended
0.8101	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD6797	Phase 2
0.8063	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8052	Intermediate Similarity	NPD2532	Approved
0.8052	Intermediate Similarity	NPD2534	Approved
0.8052	Intermediate Similarity	NPD2533	Approved
0.8027	Intermediate Similarity	NPD1240	Approved
0.8026	Intermediate Similarity	NPD3750	Approved
0.8024	Intermediate Similarity	NPD7251	Discontinued
0.7974	Intermediate Similarity	NPD6190	Approved
0.7964	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD9269	Phase 2
0.795	Intermediate Similarity	NPD3749	Approved
0.7935	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD1607	Approved
0.7914	Intermediate Similarity	NPD6959	Discontinued
0.7905	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7905	Intermediate Similarity	NPD1613	Approved
0.7881	Intermediate Similarity	NPD1551	Phase 2
0.7871	Intermediate Similarity	NPD6799	Approved
0.787	Intermediate Similarity	NPD7808	Phase 3
0.7862	Intermediate Similarity	NPD7411	Suspended
0.7853	Intermediate Similarity	NPD5494	Approved
0.7826	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD6801	Discontinued
0.7799	Intermediate Similarity	NPD6599	Discontinued
0.7791	Intermediate Similarity	NPD6234	Discontinued
0.777	Intermediate Similarity	NPD3764	Approved
0.7763	Intermediate Similarity	NPD2796	Approved
0.7763	Intermediate Similarity	NPD2935	Discontinued
0.7755	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD5402	Approved
0.7697	Intermediate Similarity	NPD3748	Approved
0.7687	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7676	Intermediate Similarity	NPD9268	Approved
0.7669	Intermediate Similarity	NPD7768	Phase 2
0.7665	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD5405	Approved
0.7647	Intermediate Similarity	NPD5404	Approved
0.7647	Intermediate Similarity	NPD5406	Approved
0.7647	Intermediate Similarity	NPD5408	Approved
0.7643	Intermediate Similarity	NPD7390	Discontinued
0.7639	Intermediate Similarity	NPD1201	Approved
0.7633	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD5403	Approved
0.7606	Intermediate Similarity	NPD9545	Approved
0.7602	Intermediate Similarity	NPD6559	Discontinued
0.76	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD5401	Approved
0.7595	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD37	Approved
0.759	Intermediate Similarity	NPD7199	Phase 2
0.7586	Intermediate Similarity	NPD8150	Discontinued
0.7576	Intermediate Similarity	NPD919	Approved
0.7574	Intermediate Similarity	NPD7228	Approved
0.7564	Intermediate Similarity	NPD4628	Phase 3
0.7561	Intermediate Similarity	NPD4966	Approved
0.7561	Intermediate Similarity	NPD4965	Approved
0.7561	Intermediate Similarity	NPD4967	Phase 2
0.7551	Intermediate Similarity	NPD1470	Approved
0.7545	Intermediate Similarity	NPD5710	Approved
0.7545	Intermediate Similarity	NPD5711	Approved
0.7533	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD3226	Approved
0.7514	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD447	Suspended
0.7484	Intermediate Similarity	NPD7266	Discontinued
0.7484	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD2346	Discontinued
0.7471	Intermediate Similarity	NPD3751	Discontinued
0.7467	Intermediate Similarity	NPD3027	Phase 3
0.7465	Intermediate Similarity	NPD9493	Approved
0.7453	Intermediate Similarity	NPD1653	Approved
0.7452	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD1164	Approved
0.7432	Intermediate Similarity	NPD1203	Approved
0.7429	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD920	Approved
0.7389	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD8166	Discontinued
0.7337	Intermediate Similarity	NPD3787	Discontinued
0.7314	Intermediate Similarity	NPD8312	Approved
0.7314	Intermediate Similarity	NPD8313	Approved
0.7301	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD7685	Pre-registration
0.7279	Intermediate Similarity	NPD1610	Phase 2
0.7278	Intermediate Similarity	NPD1243	Approved
0.7278	Intermediate Similarity	NPD2800	Approved
0.7278	Intermediate Similarity	NPD1247	Approved
0.7273	Intermediate Similarity	NPD1933	Approved
0.7261	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD1608	Approved
0.7219	Intermediate Similarity	NPD9494	Approved
0.7197	Intermediate Similarity	NPD6100	Approved
0.7197	Intermediate Similarity	NPD6099	Approved
0.7196	Intermediate Similarity	NPD8151	Discontinued
0.7195	Intermediate Similarity	NPD3455	Phase 2
0.7193	Intermediate Similarity	NPD5242	Approved
0.7193	Intermediate Similarity	NPD3926	Phase 2
0.719	Intermediate Similarity	NPD2313	Discontinued
0.7186	Intermediate Similarity	NPD4288	Approved
0.7162	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6534	Approved
0.7143	Intermediate Similarity	NPD5953	Discontinued
0.7143	Intermediate Similarity	NPD6535	Approved
0.7135	Intermediate Similarity	NPD7229	Phase 3
0.7135	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD2799	Discontinued
0.7134	Intermediate Similarity	NPD7033	Discontinued
0.7126	Intermediate Similarity	NPD7286	Phase 2
0.7114	Intermediate Similarity	NPD9717	Approved
0.7112	Intermediate Similarity	NPD7435	Discontinued
0.7103	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD7240	Approved
0.7083	Intermediate Similarity	NPD5353	Approved
0.7074	Intermediate Similarity	NPD8320	Phase 1
0.7074	Intermediate Similarity	NPD8319	Approved
0.7059	Intermediate Similarity	NPD6832	Phase 2
0.7059	Intermediate Similarity	NPD4908	Phase 1
0.7047	Intermediate Similarity	NPD422	Phase 1
0.7044	Intermediate Similarity	NPD2344	Approved
0.7043	Intermediate Similarity	NPD6776	Approved
0.7043	Intermediate Similarity	NPD6780	Approved
0.7043	Intermediate Similarity	NPD6778	Approved
0.7043	Intermediate Similarity	NPD6781	Approved
0.7043	Intermediate Similarity	NPD6777	Approved
0.7043	Intermediate Similarity	NPD6782	Approved
0.7043	Intermediate Similarity	NPD6779	Approved
0.7037	Intermediate Similarity	NPD3300	Phase 2
0.7027	Intermediate Similarity	NPD7699	Phase 2
0.7027	Intermediate Similarity	NPD7700	Phase 2
0.7027	Intermediate Similarity	NPD17	Approved
0.7021	Intermediate Similarity	NPD9266	Approved
0.7021	Intermediate Similarity	NPD74	Approved
0.702	Intermediate Similarity	NPD1283	Approved
0.7017	Intermediate Similarity	NPD4287	Approved
0.7007	Intermediate Similarity	NPD1548	Phase 1
0.7006	Intermediate Similarity	NPD6651	Approved
0.7006	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD8434	Phase 2
0.6987	Remote Similarity	NPD4060	Phase 1
0.6981	Remote Similarity	NPD9570	Approved
0.6974	Remote Similarity	NPD2797	Approved
0.6968	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD3268	Approved
0.6968	Remote Similarity	NPD5005	Approved
0.6968	Remote Similarity	NPD5006	Approved
0.6968	Remote Similarity	NPD6798	Discontinued
0.6968	Remote Similarity	NPD411	Approved
0.6966	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD1652	Phase 2
0.695	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.695	Remote Similarity	NPD9263	Approved
0.695	Remote Similarity	NPD9267	Approved
0.695	Remote Similarity	NPD9264	Approved
0.6943	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD6355	Discontinued
0.6943	Remote Similarity	NPD7783	Phase 2
0.6928	Remote Similarity	NPD2798	Approved
0.6923	Remote Similarity	NPD8455	Phase 2

Structure

NPC476463 OpenBabel07101719242D 21 23 0 0 1 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 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 1.7321 1.0000 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 -2.5981 2.5000 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 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 3 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 -0.5000 0.0000 C 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 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 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 0.8660 -1.5000 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 8 2 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	188928
ChEMBL	CHEMBL71702
ZINC

Physicochemical Properties

Molecular Weight:	288.06
ALogP:	-1.9203
MLogP:	2.45
XLogP:	1.634
# Rotatable Bonds:	5
Polar Surface Area:	107.22
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	21

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