NPASS Natural Product

Natural Product: NPC470460

Natural Product ID:	NPC470460
Common Name:	Dodoviscin H
IUPAC Name:	5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)-5-(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one
Synonyms:	dodoviscin H
Molecular Formula:	C26H30O7
Standard InCHIKey:	DJUDTARIJQVMAT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C26H30O7/c1-14(2)5-7-16-9-18(10-17(23(16)30)8-6-15(3)13-27)25-26(32-4)24(31)22-20(29)11-19(28)12-21(22)33-25/h5,9-12,15,27-30H,6-8,13H2,1-4H3
Canonical SMILES:	OCC(CCc1cc(cc(c1O)CC=C(C)C)c1oc2cc(O)cc(c2c(=O)c1OC)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
NPO12477	Dodonaea viscosa	Species	Sapindaceae	Eukaryota				PMID[22512738]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	263.1	%	24099364

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 NPC470460 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	267
0.1-0.2	1135
0.2-0.3	2189
0.3-0.4	5362
0.4-0.5	7896
0.5-0.6	2823
0.6-0.7	3991
0.7-0.8	3814
0.8-0.85	1681
0.85-0.9	1243
0.9-0.95	468
0.95-1	20

Similarity Score	Similarity Level	Natural Product ID
0.993	High Similarity	NPC470461
0.9858	High Similarity	NPC470458
0.9718	High Similarity	NPC5820
0.9718	High Similarity	NPC306488
0.9718	High Similarity	NPC178343
0.9716	High Similarity	NPC158874
0.9648	High Similarity	NPC326500
0.9648	High Similarity	NPC273538
0.9648	High Similarity	NPC224714
0.9648	High Similarity	NPC216538
0.9586	High Similarity	NPC61258
0.958	High Similarity	NPC124729
0.9577	High Similarity	NPC212932
0.9577	High Similarity	NPC24821
0.9577	High Similarity	NPC9117
0.9577	High Similarity	NPC190637
0.9577	High Similarity	NPC293053
0.951	High Similarity	NPC470890
0.9507	High Similarity	NPC473042
0.9507	High Similarity	NPC200694
0.9456	High Similarity	NPC216035
0.9456	High Similarity	NPC217149
0.9448	High Similarity	NPC296869
0.9448	High Similarity	NPC244407
0.9444	High Similarity	NPC472629
0.9437	High Similarity	NPC90582
0.9437	High Similarity	NPC282300
0.9437	High Similarity	NPC262094
0.9392	High Similarity	NPC236756
0.9392	High Similarity	NPC311579
0.9392	High Similarity	NPC193200
0.9388	High Similarity	NPC262039
0.9388	High Similarity	NPC254412
0.9388	High Similarity	NPC262038
0.9388	High Similarity	NPC319910
0.9388	High Similarity	NPC278476
0.9384	High Similarity	NPC5173
0.9379	High Similarity	NPC166757
0.9379	High Similarity	NPC14001
0.9379	High Similarity	NPC308200
0.9375	High Similarity	NPC87486
0.9375	High Similarity	NPC124780
0.9375	High Similarity	NPC271288
0.9366	High Similarity	NPC159275
0.9366	High Similarity	NPC230285
0.9366	High Similarity	NPC241100
0.9366	High Similarity	NPC103342
0.9366	High Similarity	NPC103904
0.9366	High Similarity	NPC184536
0.9366	High Similarity	NPC146679
0.9366	High Similarity	NPC59951
0.9329	High Similarity	NPC111341
0.9329	High Similarity	NPC217706
0.9329	High Similarity	NPC207809
0.9329	High Similarity	NPC304207
0.9329	High Similarity	NPC304745
0.9329	High Similarity	NPC259710
0.9329	High Similarity	NPC48579
0.9324	High Similarity	NPC243171
0.9324	High Similarity	NPC35567
0.9324	High Similarity	NPC138288
0.9324	High Similarity	NPC171651
0.932	High Similarity	NPC471115
0.932	High Similarity	NPC37348
0.932	High Similarity	NPC105136
0.932	High Similarity	NPC474735
0.932	High Similarity	NPC29777
0.9315	High Similarity	NPC168085
0.9315	High Similarity	NPC145467
0.9315	High Similarity	NPC6511
0.9315	High Similarity	NPC39195
0.931	High Similarity	NPC24136
0.931	High Similarity	NPC290133
0.931	High Similarity	NPC187282
0.931	High Similarity	NPC474161
0.931	High Similarity	NPC220418
0.931	High Similarity	NPC476088
0.9306	High Similarity	NPC51887
0.9306	High Similarity	NPC125894
0.9306	High Similarity	NPC278249
0.9306	High Similarity	NPC117836
0.9306	High Similarity	NPC107177
0.9306	High Similarity	NPC81697
0.9306	High Similarity	NPC245482
0.9306	High Similarity	NPC223812
0.9306	High Similarity	NPC77794
0.9306	High Similarity	NPC85162
0.9306	High Similarity	NPC476178
0.9306	High Similarity	NPC475705
0.9306	High Similarity	NPC301751
0.9301	High Similarity	NPC136840
0.9301	High Similarity	NPC110969
0.9301	High Similarity	NPC166689
0.9301	High Similarity	NPC96408
0.9301	High Similarity	NPC258630
0.9301	High Similarity	NPC469404
0.9301	High Similarity	NPC156190
0.9301	High Similarity	NPC17170
0.9301	High Similarity	NPC279650
0.9296	High Similarity	NPC301217
0.9296	High Similarity	NPC303633
0.9296	High Similarity	NPC143799
0.9296	High Similarity	NPC53181
0.9296	High Similarity	NPC96565
0.9296	High Similarity	NPC216978
0.9296	High Similarity	NPC139554
0.9296	High Similarity	NPC78913
0.9296	High Similarity	NPC241838
0.9296	High Similarity	NPC18260
0.9296	High Similarity	NPC220062
0.9296	High Similarity	NPC55018
0.9296	High Similarity	NPC152042
0.9296	High Similarity	NPC217186
0.9267	High Similarity	NPC20530
0.9267	High Similarity	NPC215917
0.9267	High Similarity	NPC10754
0.9262	High Similarity	NPC248793
0.9262	High Similarity	NPC293286
0.9262	High Similarity	NPC180301
0.9262	High Similarity	NPC268193
0.9252	High Similarity	NPC139966
0.9252	High Similarity	NPC269420
0.9252	High Similarity	NPC471114
0.9252	High Similarity	NPC317492
0.9252	High Similarity	NPC307052
0.9247	High Similarity	NPC237635
0.9247	High Similarity	NPC259632
0.9247	High Similarity	NPC296998
0.9247	High Similarity	NPC79469
0.9247	High Similarity	NPC24673
0.9247	High Similarity	NPC201731
0.9247	High Similarity	NPC473077
0.9247	High Similarity	NPC104406
0.9247	High Similarity	NPC97716
0.9241	High Similarity	NPC235217
0.9241	High Similarity	NPC473014
0.9241	High Similarity	NPC473015
0.9241	High Similarity	NPC311144
0.9241	High Similarity	NPC131568
0.9241	High Similarity	NPC319752
0.9241	High Similarity	NPC311741
0.9241	High Similarity	NPC473013
0.9241	High Similarity	NPC234629
0.9241	High Similarity	NPC131579
0.9236	High Similarity	NPC226636
0.9236	High Similarity	NPC166934
0.9236	High Similarity	NPC11561
0.9236	High Similarity	NPC324134
0.9236	High Similarity	NPC223500
0.9236	High Similarity	NPC1089
0.9236	High Similarity	NPC37496
0.9236	High Similarity	NPC32739
0.9236	High Similarity	NPC227579
0.9236	High Similarity	NPC40833
0.9236	High Similarity	NPC324436
0.9236	High Similarity	NPC76338
0.9236	High Similarity	NPC328164
0.9236	High Similarity	NPC306829
0.9236	High Similarity	NPC194432
0.9236	High Similarity	NPC125855
0.9236	High Similarity	NPC265040
0.9236	High Similarity	NPC148545
0.9236	High Similarity	NPC76372
0.9236	High Similarity	NPC296917
0.9236	High Similarity	NPC66515
0.9236	High Similarity	NPC161506
0.9236	High Similarity	NPC228504
0.9236	High Similarity	NPC167624
0.9236	High Similarity	NPC107572
0.9236	High Similarity	NPC148757
0.9236	High Similarity	NPC78
0.9236	High Similarity	NPC166482
0.9236	High Similarity	NPC10937
0.9236	High Similarity	NPC220998
0.9236	High Similarity	NPC204469
0.9236	High Similarity	NPC177354
0.9236	High Similarity	NPC64915
0.9236	High Similarity	NPC182852
0.9236	High Similarity	NPC162476
0.9231	High Similarity	NPC215311
0.9231	High Similarity	NPC172250
0.9231	High Similarity	NPC129853
0.9231	High Similarity	NPC219917
0.9231	High Similarity	NPC270883
0.9231	High Similarity	NPC213659
0.9231	High Similarity	NPC150522
0.9231	High Similarity	NPC259166
0.9231	High Similarity	NPC269652
0.9231	High Similarity	NPC204985
0.9231	High Similarity	NPC80962
0.9231	High Similarity	NPC144118
0.9231	High Similarity	NPC76445
0.9231	High Similarity	NPC284550
0.9231	High Similarity	NPC172986
0.9231	High Similarity	NPC261227
0.9231	High Similarity	NPC253822
0.9231	High Similarity	NPC326109
0.9231	High Similarity	NPC281207
0.9231	High Similarity	NPC48624
0.9225	High Similarity	NPC276905

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470460 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	281
0.1-0.2	879
0.2-0.3	1513
0.3-0.4	2467
0.4-0.5	2104
0.5-0.6	1190
0.6-0.7	499
0.7-0.8	166
0.8-0.85	34
0.85-0.9	27
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9648	High Similarity	NPD4378	Clinical (unspecified phase)
0.8954	High Similarity	NPD7075	Discontinued
0.894	High Similarity	NPD6801	Discontinued
0.8933	High Similarity	NPD4380	Phase 2
0.8889	High Similarity	NPD1552	Clinical (unspecified phase)
0.8889	High Similarity	NPD1550	Clinical (unspecified phase)
0.8882	High Similarity	NPD7096	Clinical (unspecified phase)
0.8882	High Similarity	NPD2393	Clinical (unspecified phase)
0.8881	High Similarity	NPD1510	Phase 2
0.8851	High Similarity	NPD7410	Clinical (unspecified phase)
0.8828	High Similarity	NPD1549	Phase 2
0.8824	High Similarity	NPD8443	Clinical (unspecified phase)
0.8819	High Similarity	NPD2796	Approved
0.8805	High Similarity	NPD7804	Clinical (unspecified phase)
0.8667	High Similarity	NPD1512	Approved
0.8658	High Similarity	NPD6799	Approved
0.8627	High Similarity	NPD7411	Suspended
0.8601	High Similarity	NPD1240	Approved
0.859	High Similarity	NPD4381	Clinical (unspecified phase)
0.8581	High Similarity	NPD3817	Phase 2
0.8571	High Similarity	NPD1934	Approved
0.8533	High Similarity	NPD1511	Approved
0.8526	High Similarity	NPD3882	Suspended
0.8516	High Similarity	NPD7819	Suspended
0.8516	High Similarity	NPD2801	Approved
0.85	High Similarity	NPD6166	Phase 2
0.85	High Similarity	NPD6168	Clinical (unspecified phase)
0.85	High Similarity	NPD6167	Clinical (unspecified phase)
0.8483	Intermediate Similarity	NPD1607	Approved
0.8442	Intermediate Similarity	NPD6599	Discontinued
0.8428	Intermediate Similarity	NPD6959	Discontinued
0.8389	Intermediate Similarity	NPD2800	Approved
0.8366	Intermediate Similarity	NPD5403	Approved
0.8354	Intermediate Similarity	NPD6797	Phase 2
0.8322	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8303	Intermediate Similarity	NPD7251	Discontinued
0.8291	Intermediate Similarity	NPD7768	Phase 2
0.8272	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8267	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8253	Intermediate Similarity	NPD7808	Phase 3
0.8253	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD5401	Approved
0.8231	Intermediate Similarity	NPD6651	Approved
0.8228	Intermediate Similarity	NPD5402	Approved
0.8212	Intermediate Similarity	NPD3750	Approved
0.8171	Intermediate Similarity	NPD3818	Discontinued
0.8146	Intermediate Similarity	NPD1243	Approved
0.8144	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8137	Intermediate Similarity	NPD5494	Approved
0.8129	Intermediate Similarity	NPD920	Approved
0.8121	Intermediate Similarity	NPD7054	Approved
0.8117	Intermediate Similarity	NPD2532	Approved
0.8117	Intermediate Similarity	NPD2534	Approved
0.8117	Intermediate Similarity	NPD2533	Approved
0.8082	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD7074	Phase 3
0.8072	Intermediate Similarity	NPD7472	Approved
0.8067	Intermediate Similarity	NPD2935	Discontinued
0.8067	Intermediate Similarity	NPD1551	Phase 2
0.8	Intermediate Similarity	NPD7473	Discontinued
0.8	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD2799	Discontinued
0.7987	Intermediate Similarity	NPD643	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	NPD2313	Discontinued
0.7959	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.795	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD6232	Discontinued
0.7917	Intermediate Similarity	NPD5953	Discontinued
0.7904	Intermediate Similarity	NPD7286	Phase 2
0.7901	Intermediate Similarity	NPD3749	Approved
0.7886	Intermediate Similarity	NPD4363	Phase 3
0.7886	Intermediate Similarity	NPD4360	Phase 2
0.7881	Intermediate Similarity	NPD3748	Approved
0.7829	Intermediate Similarity	NPD6099	Approved
0.7829	Intermediate Similarity	NPD6100	Approved
0.7823	Intermediate Similarity	NPD4908	Phase 1
0.7811	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD5844	Phase 1
0.7797	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD2344	Approved
0.7763	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD7033	Discontinued
0.7742	Intermediate Similarity	NPD4628	Phase 3
0.774	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD4361	Phase 2
0.7718	Intermediate Similarity	NPD3268	Approved
0.7708	Intermediate Similarity	NPD1610	Phase 2
0.7707	Intermediate Similarity	NPD7390	Discontinued
0.7688	Intermediate Similarity	NPD3226	Approved
0.7687	Intermediate Similarity	NPD2798	Approved
0.7682	Intermediate Similarity	NPD5124	Phase 1
0.7682	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7676	Intermediate Similarity	NPD1548	Phase 1
0.7628	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD1203	Approved
0.7619	Intermediate Similarity	NPD2797	Approved
0.7593	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD6832	Phase 2
0.758	Intermediate Similarity	NPD2309	Approved
0.7571	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD3926	Phase 2
0.7548	Intermediate Similarity	NPD2346	Discontinued
0.7515	Intermediate Similarity	NPD2403	Approved
0.75	Intermediate Similarity	NPD943	Approved
0.75	Intermediate Similarity	NPD5710	Approved
0.75	Intermediate Similarity	NPD5711	Approved
0.7483	Intermediate Similarity	NPD6798	Discontinued
0.7466	Intermediate Similarity	NPD422	Phase 1
0.7452	Intermediate Similarity	NPD2654	Approved
0.7451	Intermediate Similarity	NPD6355	Discontinued
0.7438	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD3751	Discontinued
0.7419	Intermediate Similarity	NPD4308	Phase 3
0.7415	Intermediate Similarity	NPD9717	Approved
0.7396	Intermediate Similarity	NPD7229	Phase 3
0.7396	Intermediate Similarity	NPD3787	Discontinued
0.7394	Intermediate Similarity	NPD1465	Phase 2
0.7386	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD1613	Approved
0.7386	Intermediate Similarity	NPD4060	Phase 1
0.7383	Intermediate Similarity	NPD3267	Approved
0.7383	Intermediate Similarity	NPD3266	Approved
0.7368	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD7458	Discontinued
0.7353	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD8434	Phase 2
0.7341	Intermediate Similarity	NPD1729	Discontinued
0.7338	Intermediate Similarity	NPD230	Phase 1
0.7338	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD7584	Approved
0.7325	Intermediate Similarity	NPD1471	Phase 3
0.7325	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD6233	Phase 2
0.7315	Intermediate Similarity	NPD3225	Approved
0.731	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD4625	Phase 3
0.7297	Intermediate Similarity	NPD1608	Approved
0.7285	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD8313	Approved
0.7273	Intermediate Similarity	NPD8312	Approved
0.7248	Intermediate Similarity	NPD4749	Approved
0.7246	Intermediate Similarity	NPD4288	Approved
0.7239	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD7199	Phase 2
0.7229	Intermediate Similarity	NPD37	Approved
0.7229	Intermediate Similarity	NPD6844	Discontinued
0.7215	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD6002	Phase 3
0.7215	Intermediate Similarity	NPD6005	Phase 3
0.7215	Intermediate Similarity	NPD6004	Phase 3
0.7202	Intermediate Similarity	NPD4967	Phase 2
0.7202	Intermediate Similarity	NPD4966	Approved
0.7202	Intermediate Similarity	NPD4965	Approved
0.7197	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD9545	Approved
0.719	Intermediate Similarity	NPD3027	Phase 3
0.7189	Intermediate Similarity	NPD6776	Approved
0.7189	Intermediate Similarity	NPD6777	Approved
0.7189	Intermediate Similarity	NPD6781	Approved
0.7189	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD6778	Approved
0.7189	Intermediate Similarity	NPD6782	Approved
0.7189	Intermediate Similarity	NPD6780	Approved
0.7189	Intermediate Similarity	NPD6779	Approved
0.7188	Intermediate Similarity	NPD7003	Approved
0.7186	Intermediate Similarity	NPD5761	Phase 2
0.7186	Intermediate Similarity	NPD5760	Phase 2
0.7181	Intermediate Similarity	NPD3972	Approved
0.7178	Intermediate Similarity	NPD5049	Phase 3
0.7171	Intermediate Similarity	NPD2861	Phase 2
0.717	Intermediate Similarity	NPD2424	Discontinued
0.7169	Intermediate Similarity	NPD5889	Approved
0.7169	Intermediate Similarity	NPD5890	Approved
0.7166	Intermediate Similarity	NPD7435	Discontinued
0.7161	Intermediate Similarity	NPD4307	Phase 2
0.7151	Intermediate Similarity	NPD8150	Discontinued
0.7143	Intermediate Similarity	NPD2354	Approved
0.7143	Intermediate Similarity	NPD3887	Approved
0.7143	Intermediate Similarity	NPD6190	Approved
0.7143	Intermediate Similarity	NPD1296	Phase 2
0.7125	Intermediate Similarity	NPD1652	Phase 2
0.7118	Intermediate Similarity	NPD6234	Discontinued
0.7115	Intermediate Similarity	NPD1933	Approved
0.7115	Intermediate Similarity	NPD447	Suspended
0.7114	Intermediate Similarity	NPD1201	Approved
0.7105	Intermediate Similarity	NPD1019	Discontinued
0.7095	Intermediate Similarity	NPD17	Approved
0.7083	Intermediate Similarity	NPD1241	Discontinued
0.7083	Intermediate Similarity	NPD8455	Phase 2
0.7074	Intermediate Similarity	NPD7697	Approved
0.7074	Intermediate Similarity	NPD7698	Approved
0.7074	Intermediate Similarity	NPD7696	Phase 3

Structure

NPC470460 OpenBabel07101718312D 33 35 0 0 1 0 0 0 0 0999 V2000 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 -4.3301 -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 -4.3301 -0.5000 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 -2.5981 -0.5000 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 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 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 3 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 -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 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 -3.4641 1.0000 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 -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 -2.5981 5.5000 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 1.7321 -3.0000 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 -0.0000 -3.0000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 9 18 2 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 19 1 0 0 0 0 12 21 2 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 16 23 2 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 31 2 0 0 0 0 25 26 2 0 0 0 0 25 33 1 0 0 0 0 26 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	57408288
ChEMBL	CHEMBL2037153
ZINC

Physicochemical Properties

Molecular Weight:	454.20
ALogP:	-0.3963
MLogP:	3.55
XLogP:	3.628
# Rotatable Bonds:	16
Polar Surface Area:	116.45
# H-Bond Aceptor:	3
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	33

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