NPASS Natural Product

Natural Product: NPC476280

Natural Product ID:	NPC476280
Common Name:	Ugonin R
IUPAC Name:	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(1S)-2-hydroxy-2,6,6-trimethylcyclohexyl]methyl]chromen-4-one
Synonyms:	Ugonin R
Molecular Formula:	C25H28O7
Standard InCHIKey:	IEDRNKKFHHTLRT-BWDMCYIDSA-N
Standard InCHI:	InChI=1S/C25H28O7/c1-24(2)7-4-8-25(3,31)21(24)10-14-16(27)11-20-22(23(14)30)18(29)12-19(32-20)13-5-6-15(26)17(28)9-13/h5-6,9,11-12,21,26-28,30-31H,4,7-8,10H2,1-3H3/t21-,25?/m0/s1
Canonical SMILES:	Oc1cc2oc(cc(=O)c2c(c1C[C@H]1C(C)(C)CCCC1(C)O)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
NPO11959	Helminthostachys zeylanica	Species	Ophioglossaceae	Eukaryota	Rhizomes			PMID[19583252]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	2
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	10000	nM	26213786
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	10924160
NPT2	Others	Unspecified		IC50	=	4560	nM	21572583
NPT2	Others	Unspecified		IC50	>	10000	nM	18519731

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 NPC476280 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	343
0.1-0.2	1270
0.2-0.3	2302
0.3-0.4	5465
0.4-0.5	7271
0.5-0.6	2847
0.6-0.7	3474
0.7-0.8	4589
0.8-0.85	1889
0.85-0.9	1222
0.9-0.95	209
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9934	High Similarity	NPC46736
0.9869	High Similarity	NPC206605
0.9868	High Similarity	NPC297212
0.9805	High Similarity	NPC12461
0.9803	High Similarity	NPC197856
0.9677	High Similarity	NPC476295
0.9542	High Similarity	NPC3980
0.9539	High Similarity	NPC170492
0.9494	High Similarity	NPC476306
0.9487	High Similarity	NPC78332
0.947	High Similarity	NPC3825
0.947	High Similarity	NPC88804
0.9423	High Similarity	NPC234644
0.9423	High Similarity	NPC472906
0.9416	High Similarity	NPC276444
0.9416	High Similarity	NPC471985
0.9408	High Similarity	NPC154345
0.9367	High Similarity	NPC156432
0.9363	High Similarity	NPC474150
0.9363	High Similarity	NPC329760
0.9363	High Similarity	NPC474162
0.9359	High Similarity	NPC45146
0.9359	High Similarity	NPC80375
0.9359	High Similarity	NPC476283
0.9359	High Similarity	NPC235018
0.9359	High Similarity	NPC188433
0.9359	High Similarity	NPC28241
0.9359	High Similarity	NPC471973
0.9355	High Similarity	NPC237418
0.9355	High Similarity	NPC273843
0.9355	High Similarity	NPC476630
0.9355	High Similarity	NPC218871
0.9346	High Similarity	NPC157784
0.9346	High Similarity	NPC37684
0.9346	High Similarity	NPC63187
0.9304	High Similarity	NPC207690
0.9304	High Similarity	NPC189473
0.9304	High Similarity	NPC306321
0.9304	High Similarity	NPC23298
0.9304	High Similarity	NPC186686
0.9304	High Similarity	NPC303460
0.9299	High Similarity	NPC32694
0.9299	High Similarity	NPC472275
0.9299	High Similarity	NPC278427
0.9299	High Similarity	NPC57715
0.9295	High Similarity	NPC172770
0.9295	High Similarity	NPC235448
0.9295	High Similarity	NPC185258
0.929	High Similarity	NPC13779
0.929	High Similarity	NPC170026
0.929	High Similarity	NPC475799
0.929	High Similarity	NPC282307
0.9281	High Similarity	NPC59162
0.9281	High Similarity	NPC205046
0.9281	High Similarity	NPC305965
0.9281	High Similarity	NPC304295
0.9245	High Similarity	NPC239752
0.9245	High Similarity	NPC275780
0.9245	High Similarity	NPC472450
0.9236	High Similarity	NPC204290
0.9236	High Similarity	NPC119209
0.9236	High Similarity	NPC192686
0.9236	High Similarity	NPC118256
0.9231	High Similarity	NPC161960
0.9231	High Similarity	NPC304008
0.9231	High Similarity	NPC471209
0.9231	High Similarity	NPC187745
0.9231	High Similarity	NPC136674
0.9231	High Similarity	NPC218313
0.9231	High Similarity	NPC79053
0.9231	High Similarity	NPC474681
0.9226	High Similarity	NPC472280
0.9226	High Similarity	NPC133392
0.9226	High Similarity	NPC234255
0.9221	High Similarity	NPC471982
0.9221	High Similarity	NPC237994
0.9221	High Similarity	NPC249570
0.9193	High Similarity	NPC476637
0.9193	High Similarity	NPC165456
0.9193	High Similarity	NPC288813
0.9187	High Similarity	NPC43319
0.9187	High Similarity	NPC37870
0.9187	High Similarity	NPC472449
0.9187	High Similarity	NPC39091
0.9182	High Similarity	NPC220313
0.9177	High Similarity	NPC167678
0.9177	High Similarity	NPC259456
0.9177	High Similarity	NPC187354
0.9177	High Similarity	NPC29876
0.9177	High Similarity	NPC474038
0.9177	High Similarity	NPC198829
0.9172	High Similarity	NPC204879
0.9172	High Similarity	NPC210459
0.9172	High Similarity	NPC280680
0.9172	High Similarity	NPC74178
0.9172	High Similarity	NPC184755
0.9167	High Similarity	NPC472455
0.9167	High Similarity	NPC5322
0.9167	High Similarity	NPC6633
0.9167	High Similarity	NPC133970
0.9167	High Similarity	NPC142339
0.9167	High Similarity	NPC115853
0.9167	High Similarity	NPC24640
0.9161	High Similarity	NPC74924
0.9161	High Similarity	NPC476631
0.9161	High Similarity	NPC192083
0.9161	High Similarity	NPC213896
0.9145	High Similarity	NPC108406
0.9136	High Similarity	NPC101107
0.913	High Similarity	NPC218226
0.913	High Similarity	NPC126204
0.9125	High Similarity	NPC303174
0.9125	High Similarity	NPC293319
0.9119	High Similarity	NPC194427
0.9119	High Similarity	NPC83922
0.9119	High Similarity	NPC470694
0.9119	High Similarity	NPC472448
0.9119	High Similarity	NPC229632
0.9119	High Similarity	NPC25152
0.9114	High Similarity	NPC328102
0.9114	High Similarity	NPC475784
0.9114	High Similarity	NPC474960
0.9114	High Similarity	NPC139036
0.9114	High Similarity	NPC321399
0.9114	High Similarity	NPC476980
0.9114	High Similarity	NPC36217
0.9108	High Similarity	NPC180011
0.9108	High Similarity	NPC284820
0.9108	High Similarity	NPC236796
0.9108	High Similarity	NPC473272
0.9108	High Similarity	NPC27337
0.9108	High Similarity	NPC52889
0.9108	High Similarity	NPC219867
0.9103	High Similarity	NPC80534
0.9103	High Similarity	NPC56786
0.9103	High Similarity	NPC200246
0.9103	High Similarity	NPC321779
0.9103	High Similarity	NPC67396
0.9097	High Similarity	NPC106976
0.9074	High Similarity	NPC475805
0.9074	High Similarity	NPC300307
0.9074	High Similarity	NPC188079
0.9073	High Similarity	NPC279121
0.9073	High Similarity	NPC11700
0.9068	High Similarity	NPC320741
0.9068	High Similarity	NPC171985
0.9062	High Similarity	NPC472625
0.9062	High Similarity	NPC152659
0.9062	High Similarity	NPC236521
0.9062	High Similarity	NPC319200
0.9062	High Similarity	NPC187491
0.9062	High Similarity	NPC248638
0.9057	High Similarity	NPC471210
0.9057	High Similarity	NPC26326
0.9057	High Similarity	NPC472632
0.9057	High Similarity	NPC61010
0.9057	High Similarity	NPC142252
0.9051	High Similarity	NPC53545
0.9051	High Similarity	NPC100123
0.9051	High Similarity	NPC469658
0.9051	High Similarity	NPC85121
0.9051	High Similarity	NPC117418
0.9051	High Similarity	NPC474290
0.9045	High Similarity	NPC68093
0.9045	High Similarity	NPC470600
0.9045	High Similarity	NPC35038
0.9045	High Similarity	NPC192587
0.9045	High Similarity	NPC472907
0.9045	High Similarity	NPC278778
0.9045	High Similarity	NPC291878
0.9045	High Similarity	NPC191146
0.9045	High Similarity	NPC195796
0.9038	High Similarity	NPC70433
0.9038	High Similarity	NPC33051
0.9038	High Similarity	NPC298692
0.9038	High Similarity	NPC280530
0.9038	High Similarity	NPC472905
0.9038	High Similarity	NPC178964
0.9038	High Similarity	NPC227337
0.9038	High Similarity	NPC89474
0.9038	High Similarity	NPC95842
0.9038	High Similarity	NPC273462
0.9038	High Similarity	NPC49402
0.9038	High Similarity	NPC329844
0.9026	High Similarity	NPC10027
0.9026	High Similarity	NPC52005
0.9026	High Similarity	NPC177298
0.9026	High Similarity	NPC65775
0.9026	High Similarity	NPC223579
0.9026	High Similarity	NPC270465
0.9026	High Similarity	NPC87125
0.9026	High Similarity	NPC137062
0.9026	High Similarity	NPC48479
0.9026	High Similarity	NPC287101
0.9026	High Similarity	NPC38545
0.9026	High Similarity	NPC183950
0.9026	High Similarity	NPC171916
0.9018	High Similarity	NPC472276
0.9013	High Similarity	NPC70136
0.9013	High Similarity	NPC470673

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476280 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	361
0.1-0.2	904
0.2-0.3	1561
0.3-0.4	2556
0.4-0.5	2016
0.5-0.6	1064
0.6-0.7	492
0.7-0.8	155
0.8-0.85	41
0.85-0.9	9
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9161	High Similarity	NPD2393	Clinical (unspecified phase)
0.9073	High Similarity	NPD1511	Approved
0.8954	High Similarity	NPD1512	Approved
0.8917	High Similarity	NPD2801	Approved
0.8854	High Similarity	NPD1934	Approved
0.8766	High Similarity	NPD4378	Clinical (unspecified phase)
0.8766	High Similarity	NPD7410	Clinical (unspecified phase)
0.8659	High Similarity	NPD6166	Phase 2
0.8659	High Similarity	NPD6168	Clinical (unspecified phase)
0.8659	High Similarity	NPD6167	Clinical (unspecified phase)
0.8509	High Similarity	NPD8443	Clinical (unspecified phase)
0.8494	Intermediate Similarity	NPD7473	Discontinued
0.8491	Intermediate Similarity	NPD4380	Phase 2
0.8457	Intermediate Similarity	NPD3882	Suspended
0.8424	Intermediate Similarity	NPD6232	Discontinued
0.8415	Intermediate Similarity	NPD5494	Approved
0.8395	Intermediate Similarity	NPD3817	Phase 2
0.8393	Intermediate Similarity	NPD7054	Approved
0.8364	Intermediate Similarity	NPD6959	Discontinued
0.8344	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8343	Intermediate Similarity	NPD7472	Approved
0.8343	Intermediate Similarity	NPD7074	Phase 3
0.8333	Intermediate Similarity	NPD7819	Suspended
0.8333	Intermediate Similarity	NPD3818	Discontinued
0.8294	Intermediate Similarity	NPD6797	Phase 2
0.8246	Intermediate Similarity	NPD7251	Discontinued
0.821	Intermediate Similarity	NPD7411	Suspended
0.8205	Intermediate Similarity	NPD2800	Approved
0.8194	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD1510	Phase 2
0.8182	Intermediate Similarity	NPD7075	Discontinued
0.8182	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD5844	Phase 1
0.8153	Intermediate Similarity	NPD3750	Approved
0.8141	Intermediate Similarity	NPD1549	Phase 2
0.8141	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD6099	Approved
0.8129	Intermediate Similarity	NPD6100	Approved
0.8129	Intermediate Similarity	NPD2796	Approved
0.811	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.811	Intermediate Similarity	NPD1465	Phase 2
0.8092	Intermediate Similarity	NPD7808	Phase 3
0.8092	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD3749	Approved
0.807	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD6801	Discontinued
0.8039	Intermediate Similarity	NPD1240	Approved
0.8039	Intermediate Similarity	NPD943	Approved
0.8037	Intermediate Similarity	NPD6599	Discontinued
0.8012	Intermediate Similarity	NPD7768	Phase 2
0.8	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD1607	Approved
0.7888	Intermediate Similarity	NPD7390	Discontinued
0.7888	Intermediate Similarity	NPD6799	Approved
0.7874	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD3226	Approved
0.784	Intermediate Similarity	NPD2533	Approved
0.784	Intermediate Similarity	NPD2532	Approved
0.784	Intermediate Similarity	NPD2534	Approved
0.7834	Intermediate Similarity	NPD3748	Approved
0.7834	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD6651	Approved
0.7812	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD2935	Discontinued
0.7778	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD5402	Approved
0.7727	Intermediate Similarity	NPD6559	Discontinued
0.7722	Intermediate Similarity	NPD2799	Discontinued
0.7722	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD1247	Approved
0.7712	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD919	Approved
0.7684	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD1243	Approved
0.7636	Intermediate Similarity	NPD5403	Approved
0.763	Intermediate Similarity	NPD3926	Phase 2
0.7625	Intermediate Similarity	NPD2346	Discontinued
0.7624	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD7199	Phase 2
0.7602	Intermediate Similarity	NPD6234	Discontinued
0.7593	Intermediate Similarity	NPD4628	Phase 3
0.758	Intermediate Similarity	NPD1613	Approved
0.758	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD2313	Discontinued
0.7556	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD4908	Phase 1
0.7541	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD230	Phase 1
0.753	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD920	Approved
0.7529	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD2344	Approved
0.7515	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD5401	Approved
0.75	Intermediate Similarity	NPD4625	Phase 3
0.75	Intermediate Similarity	NPD3751	Discontinued
0.7471	Intermediate Similarity	NPD3787	Discontinued
0.7459	Intermediate Similarity	NPD4360	Phase 2
0.7459	Intermediate Similarity	NPD4363	Phase 3
0.7453	Intermediate Similarity	NPD1551	Phase 2
0.7452	Intermediate Similarity	NPD3268	Approved
0.7452	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD8313	Approved
0.7444	Intermediate Similarity	NPD8312	Approved
0.744	Intermediate Similarity	NPD7458	Discontinued
0.7421	Intermediate Similarity	NPD447	Suspended
0.7419	Intermediate Similarity	NPD2798	Approved
0.7418	Intermediate Similarity	NPD8434	Phase 2
0.7412	Intermediate Similarity	NPD37	Approved
0.741	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD7228	Approved
0.7394	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD3027	Phase 3
0.7384	Intermediate Similarity	NPD4966	Approved
0.7384	Intermediate Similarity	NPD4965	Approved
0.7384	Intermediate Similarity	NPD4967	Phase 2
0.7378	Intermediate Similarity	NPD7003	Approved
0.7378	Intermediate Similarity	NPD8166	Discontinued
0.7374	Intermediate Similarity	NPD5953	Discontinued
0.7371	Intermediate Similarity	NPD7229	Phase 3
0.736	Intermediate Similarity	NPD7286	Phase 2
0.7355	Intermediate Similarity	NPD2797	Approved
0.7349	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD5404	Approved
0.7346	Intermediate Similarity	NPD5405	Approved
0.7346	Intermediate Similarity	NPD5406	Approved
0.7346	Intermediate Similarity	NPD5408	Approved
0.7337	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2309	Approved
0.7322	Intermediate Similarity	NPD8150	Discontinued
0.732	Intermediate Similarity	NPD1201	Approved
0.7287	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD5710	Approved
0.7273	Intermediate Similarity	NPD1608	Approved
0.7273	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD5711	Approved
0.7267	Intermediate Similarity	NPD5760	Phase 2
0.7267	Intermediate Similarity	NPD5761	Phase 2
0.7263	Intermediate Similarity	NPD6777	Approved
0.7263	Intermediate Similarity	NPD6781	Approved
0.7263	Intermediate Similarity	NPD6779	Approved
0.7263	Intermediate Similarity	NPD6776	Approved
0.7263	Intermediate Similarity	NPD6778	Approved
0.7263	Intermediate Similarity	NPD6780	Approved
0.7263	Intermediate Similarity	NPD6782	Approved
0.7262	Intermediate Similarity	NPD6273	Approved
0.7244	Intermediate Similarity	NPD1470	Approved
0.7244	Intermediate Similarity	NPD1203	Approved
0.7238	Intermediate Similarity	NPD7685	Pre-registration
0.7234	Intermediate Similarity	NPD4361	Phase 2
0.7234	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD6190	Approved
0.7226	Intermediate Similarity	NPD4749	Approved
0.7225	Intermediate Similarity	NPD4288	Approved
0.7216	Intermediate Similarity	NPD8127	Discontinued
0.7208	Intermediate Similarity	NPD1610	Phase 2
0.7205	Intermediate Similarity	NPD5124	Phase 1
0.7205	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD3300	Phase 2
0.7178	Intermediate Similarity	NPD4308	Phase 3
0.7178	Intermediate Similarity	NPD7033	Discontinued
0.717	Intermediate Similarity	NPD7095	Approved
0.7151	Intermediate Similarity	NPD4287	Approved
0.715	Intermediate Similarity	NPD7435	Discontinued
0.7143	Intermediate Similarity	NPD4060	Phase 1
0.7143	Intermediate Similarity	NPD8151	Discontinued
0.7134	Intermediate Similarity	NPD3266	Approved
0.7134	Intermediate Similarity	NPD3267	Approved
0.7128	Intermediate Similarity	NPD7584	Approved
0.7125	Intermediate Similarity	NPD3764	Approved
0.7115	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD1933	Approved
0.7097	Intermediate Similarity	NPD422	Phase 1
0.7095	Intermediate Similarity	NPD2403	Approved
0.7078	Intermediate Similarity	NPD17	Approved
0.7076	Intermediate Similarity	NPD1653	Approved
0.7071	Intermediate Similarity	NPD7783	Phase 2
0.7071	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD3225	Approved
0.7062	Intermediate Similarity	NPD7697	Approved
0.7062	Intermediate Similarity	NPD7696	Phase 3
0.7062	Intermediate Similarity	NPD7698	Approved
0.7059	Intermediate Similarity	NPD1548	Phase 1
0.7052	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD9717	Approved
0.7051	Intermediate Similarity	NPD3972	Approved
0.7051	Intermediate Similarity	NPD9269	Phase 2
0.7047	Intermediate Similarity	NPD2494	Approved
0.7047	Intermediate Similarity	NPD2493	Approved
0.7044	Intermediate Similarity	NPD9494	Approved
0.7026	Intermediate Similarity	NPD7871	Phase 2
0.7026	Intermediate Similarity	NPD7870	Phase 2
0.7026	Intermediate Similarity	NPD4582	Approved
0.7026	Intermediate Similarity	NPD4583	Approved

Structure

NPC476280 OpenBabel07101719152D 32 35 0 0 1 0 0 0 0 0999 V2000 1.4732 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 2.3660 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 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 3.4641 1.0000 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 0.8660 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 -1.7321 -2.0000 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 0.0000 1.0000 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 1.5000 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 -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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 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 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 23 2 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 22 1 0 0 0 0 18 29 2 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 6 0 0 0 22 23 1 0 0 0 0 23 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	45269028
ChEMBL	CHEMBL561372
ZINC

Physicochemical Properties

Molecular Weight:	440.18
ALogP:	-1.4194
MLogP:	3.44
XLogP:	3.604
# Rotatable Bonds:	11
Polar Surface Area:	127.45
# H-Bond Aceptor:	2
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	32

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