NPASS Natural Product

Natural Product: NPC476295

Natural Product ID:	NPC476295
Common Name:	Ugonin Q
IUPAC Name:	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(1S,5S)-5-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl]chromen-4-one
Synonyms:	Ugonin Q
Molecular Formula:	C25H26O7
Standard InCHIKey:	OISBJOVEPZACQR-CVEARBPZSA-N
Standard InCHI:	InChI=1S/C25H26O7/c1-12-15(25(2,3)7-6-16(12)26)9-14-18(28)10-22-23(24(14)31)20(30)11-21(32-22)13-4-5-17(27)19(29)8-13/h4-5,8,10-11,15-16,26-29,31H,1,6-7,9H2,2-3H3/t15-,16+/m1/s1
Canonical SMILES:	O[C@H]1CCC([C@@H](C1=C)Cc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O)(C)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
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	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	22260257
NPT2	Others	Unspecified		IC50	=	490	nM	18077363
NPT2	Others	Unspecified		IC50	=	2800	nM	Open TG-GATES in vivo data: Organ Weight

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 NPC476295 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	323
0.1-0.2	1153
0.2-0.3	2153
0.3-0.4	4748
0.4-0.5	7480
0.5-0.6	3479
0.6-0.7	3126
0.7-0.8	4644
0.8-0.85	2012
0.85-0.9	1520
0.9-0.95	244
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9805	High Similarity	NPC297212
0.974	High Similarity	NPC46736
0.9677	High Similarity	NPC476280
0.9618	High Similarity	NPC12461
0.9613	High Similarity	NPC197856
0.9554	High Similarity	NPC206605
0.9551	High Similarity	NPC476283
0.9427	High Similarity	NPC321399
0.9419	High Similarity	NPC321779
0.9371	High Similarity	NPC186686
0.9367	High Similarity	NPC142252
0.9367	High Similarity	NPC26326
0.9367	High Similarity	NPC187354
0.9367	High Similarity	NPC474038
0.9363	High Similarity	NPC210459
0.9363	High Similarity	NPC53545
0.9363	High Similarity	NPC117418
0.9359	High Similarity	NPC3980
0.9355	High Similarity	NPC192083
0.9355	High Similarity	NPC213896
0.9308	High Similarity	NPC474150
0.9308	High Similarity	NPC474162
0.9308	High Similarity	NPC476247
0.9304	High Similarity	NPC192686
0.9304	High Similarity	NPC28241
0.9304	High Similarity	NPC119209
0.9304	High Similarity	NPC36217
0.9304	High Similarity	NPC475784
0.9304	High Similarity	NPC118256
0.9299	High Similarity	NPC471209
0.9299	High Similarity	NPC474055
0.9299	High Similarity	NPC472598
0.9295	High Similarity	NPC67396
0.929	High Similarity	NPC106976
0.929	High Similarity	NPC324233
0.929	High Similarity	NPC323626
0.9286	High Similarity	NPC3825
0.9286	High Similarity	NPC88804
0.9259	High Similarity	NPC165456
0.9259	High Similarity	NPC300307
0.9259	High Similarity	NPC288813
0.9259	High Similarity	NPC188079
0.9255	High Similarity	NPC43319
0.9255	High Similarity	NPC320741
0.9255	High Similarity	NPC171985
0.925	High Similarity	NPC472625
0.9245	High Similarity	NPC289771
0.9245	High Similarity	NPC472632
0.9245	High Similarity	NPC32694
0.9245	High Similarity	NPC472275
0.9245	High Similarity	NPC198829
0.9241	High Similarity	NPC469658
0.9241	High Similarity	NPC476410
0.9241	High Similarity	NPC85121
0.9241	High Similarity	NPC284127
0.9241	High Similarity	NPC172202
0.9241	High Similarity	NPC22192
0.9236	High Similarity	NPC24640
0.9236	High Similarity	NPC282307
0.9236	High Similarity	NPC291878
0.9236	High Similarity	NPC278778
0.9236	High Similarity	NPC35038
0.9236	High Similarity	NPC170026
0.9236	High Similarity	NPC195796
0.9231	High Similarity	NPC170492
0.9231	High Similarity	NPC74924
0.9231	High Similarity	NPC298692
0.9202	High Similarity	NPC279209
0.9202	High Similarity	NPC102277
0.9198	High Similarity	NPC476306
0.9198	High Similarity	NPC218226
0.9193	High Similarity	NPC472277
0.9193	High Similarity	NPC473286
0.9193	High Similarity	NPC293319
0.9187	High Similarity	NPC194427
0.9187	High Similarity	NPC201800
0.9187	High Similarity	NPC211107
0.9187	High Similarity	NPC474034
0.9187	High Similarity	NPC78332
0.9187	High Similarity	NPC474033
0.9182	High Similarity	NPC45146
0.9182	High Similarity	NPC282009
0.9182	High Similarity	NPC328102
0.9182	High Similarity	NPC287328
0.9182	High Similarity	NPC174953
0.9182	High Similarity	NPC235018
0.9177	High Similarity	NPC291508
0.9177	High Similarity	NPC27337
0.9177	High Similarity	NPC273843
0.9177	High Similarity	NPC183851
0.9177	High Similarity	NPC473272
0.9177	High Similarity	NPC63454
0.9177	High Similarity	NPC284820
0.9172	High Similarity	NPC477503
0.9172	High Similarity	NPC133392
0.9172	High Similarity	NPC470327
0.9172	High Similarity	NPC45849
0.9172	High Similarity	NPC200761
0.9167	High Similarity	NPC63187
0.9167	High Similarity	NPC37684
0.9167	High Similarity	NPC157784
0.9167	High Similarity	NPC471982
0.9156	High Similarity	NPC119059
0.9146	High Similarity	NPC4200
0.9141	High Similarity	NPC107627
0.9141	High Similarity	NPC475212
0.9136	High Similarity	NPC13481
0.9136	High Similarity	NPC224851
0.9136	High Similarity	NPC207575
0.913	High Similarity	NPC18100
0.913	High Similarity	NPC205265
0.913	High Similarity	NPC472281
0.913	High Similarity	NPC329669
0.913	High Similarity	NPC473313
0.913	High Similarity	NPC220313
0.913	High Similarity	NPC472278
0.9125	High Similarity	NPC113163
0.9125	High Similarity	NPC472634
0.9125	High Similarity	NPC84324
0.9125	High Similarity	NPC66618
0.9125	High Similarity	NPC288131
0.9125	High Similarity	NPC57715
0.9125	High Similarity	NPC471210
0.9125	High Similarity	NPC305987
0.9125	High Similarity	NPC472906
0.9125	High Similarity	NPC471499
0.9125	High Similarity	NPC278427
0.9125	High Similarity	NPC165970
0.9125	High Similarity	NPC158188
0.9125	High Similarity	NPC234644
0.9119	High Similarity	NPC329091
0.9119	High Similarity	NPC473990
0.9119	High Similarity	NPC184755
0.9119	High Similarity	NPC185258
0.9119	High Similarity	NPC235448
0.9119	High Similarity	NPC172770
0.9119	High Similarity	NPC74178
0.9114	High Similarity	NPC475799
0.9114	High Similarity	NPC471985
0.9114	High Similarity	NPC276444
0.9114	High Similarity	NPC208152
0.9114	High Similarity	NPC78492
0.9114	High Similarity	NPC209614
0.9114	High Similarity	NPC13779
0.9114	High Similarity	NPC472626
0.9114	High Similarity	NPC470328
0.9108	High Similarity	NPC18727
0.9103	High Similarity	NPC304295
0.9103	High Similarity	NPC154345
0.9103	High Similarity	NPC205046
0.9103	High Similarity	NPC59162
0.9097	High Similarity	NPC38545
0.9097	High Similarity	NPC171916
0.9091	High Similarity	NPC108406
0.9091	High Similarity	NPC471969
0.9085	High Similarity	NPC472276
0.908	High Similarity	NPC117854
0.908	High Similarity	NPC474024
0.908	High Similarity	NPC260266
0.908	High Similarity	NPC6588
0.908	High Similarity	NPC477154
0.9074	High Similarity	NPC472450
0.9074	High Similarity	NPC475888
0.9074	High Similarity	NPC156432
0.9074	High Similarity	NPC303174
0.9074	High Similarity	NPC239752
0.9074	High Similarity	NPC275780
0.9074	High Similarity	NPC62261
0.9068	High Similarity	NPC329760
0.9068	High Similarity	NPC472964
0.9068	High Similarity	NPC472635
0.9062	High Similarity	NPC474960
0.9062	High Similarity	NPC471973
0.9062	High Similarity	NPC101731
0.9062	High Similarity	NPC299436
0.9062	High Similarity	NPC470183
0.9062	High Similarity	NPC80375
0.9062	High Similarity	NPC188433
0.9062	High Similarity	NPC472902
0.9062	High Similarity	NPC470326
0.9062	High Similarity	NPC472630
0.9062	High Similarity	NPC472631
0.9062	High Similarity	NPC472624
0.9057	High Similarity	NPC218871
0.9057	High Similarity	NPC52889
0.9057	High Similarity	NPC476630
0.9057	High Similarity	NPC223787
0.9057	High Similarity	NPC79053
0.9057	High Similarity	NPC219867
0.9057	High Similarity	NPC129684
0.9057	High Similarity	NPC161960
0.9057	High Similarity	NPC299520
0.9057	High Similarity	NPC304008
0.9057	High Similarity	NPC78071
0.9057	High Similarity	NPC180011
0.9057	High Similarity	NPC237418
0.9057	High Similarity	NPC470402
0.9057	High Similarity	NPC187745
0.9051	High Similarity	NPC226025
0.9051	High Similarity	NPC56786

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476295 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	340
0.1-0.2	853
0.2-0.3	1599
0.3-0.4	2521
0.4-0.5	2002
0.5-0.6	1100
0.6-0.7	520
0.7-0.8	176
0.8-0.85	29
0.85-0.9	19
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9355	High Similarity	NPD2393	Clinical (unspecified phase)
0.9045	High Similarity	NPD1934	Approved
0.8957	High Similarity	NPD6168	Clinical (unspecified phase)
0.8957	High Similarity	NPD6167	Clinical (unspecified phase)
0.8957	High Similarity	NPD6166	Phase 2
0.8896	High Similarity	NPD1511	Approved
0.8868	High Similarity	NPD2801	Approved
0.8797	High Similarity	NPD4380	Phase 2
0.8782	High Similarity	NPD1512	Approved
0.8718	High Similarity	NPD4378	Clinical (unspecified phase)
0.8696	High Similarity	NPD8443	Clinical (unspecified phase)
0.8683	High Similarity	NPD7054	Approved
0.8631	High Similarity	NPD7074	Phase 3
0.8631	High Similarity	NPD7472	Approved
0.8623	High Similarity	NPD3818	Discontinued
0.8598	High Similarity	NPD5494	Approved
0.858	High Similarity	NPD6797	Phase 2
0.8545	High Similarity	NPD6959	Discontinued
0.8529	High Similarity	NPD7251	Discontinued
0.8528	High Similarity	NPD3882	Suspended
0.8528	High Similarity	NPD4868	Clinical (unspecified phase)
0.8481	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8466	Intermediate Similarity	NPD3817	Phase 2
0.8462	Intermediate Similarity	NPD5844	Phase 1
0.8452	Intermediate Similarity	NPD7473	Discontinued
0.8405	Intermediate Similarity	NPD7819	Suspended
0.8387	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8387	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8383	Intermediate Similarity	NPD6232	Discontinued
0.8372	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8372	Intermediate Similarity	NPD7808	Phase 3
0.8364	Intermediate Similarity	NPD7075	Discontinued
0.8353	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD6801	Discontinued
0.8333	Intermediate Similarity	NPD1549	Phase 2
0.8323	Intermediate Similarity	NPD2796	Approved
0.8293	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8282	Intermediate Similarity	NPD7411	Suspended
0.8258	Intermediate Similarity	NPD1510	Phase 2
0.815	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.811	Intermediate Similarity	NPD6599	Discontinued
0.8101	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8084	Intermediate Similarity	NPD7768	Phase 2
0.807	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.805	Intermediate Similarity	NPD2800	Approved
0.8024	Intermediate Similarity	NPD5402	Approved
0.8	Intermediate Similarity	NPD6559	Discontinued
0.8	Intermediate Similarity	NPD1240	Approved
0.8	Intermediate Similarity	NPD3750	Approved
0.7964	Intermediate Similarity	NPD1465	Phase 2
0.7963	Intermediate Similarity	NPD6799	Approved
0.7927	Intermediate Similarity	NPD5403	Approved
0.7914	Intermediate Similarity	NPD2533	Approved
0.7914	Intermediate Similarity	NPD2534	Approved
0.7914	Intermediate Similarity	NPD2532	Approved
0.7898	Intermediate Similarity	NPD1607	Approved
0.7888	Intermediate Similarity	NPD4628	Phase 3
0.7885	Intermediate Similarity	NPD943	Approved
0.7885	Intermediate Similarity	NPD1613	Approved
0.7885	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD6099	Approved
0.7862	Intermediate Similarity	NPD6100	Approved
0.7853	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7824	Intermediate Similarity	NPD3749	Approved
0.7805	Intermediate Similarity	NPD5401	Approved
0.7805	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD1247	Approved
0.7791	Intermediate Similarity	NPD7199	Phase 2
0.779	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD6651	Approved
0.7778	Intermediate Similarity	NPD919	Approved
0.7778	Intermediate Similarity	NPD6234	Discontinued
0.7756	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD2935	Discontinued
0.7744	Intermediate Similarity	NPD7390	Discontinued
0.7725	Intermediate Similarity	NPD3226	Approved
0.7717	Intermediate Similarity	NPD4360	Phase 2
0.7717	Intermediate Similarity	NPD4363	Phase 3
0.7709	Intermediate Similarity	NPD8313	Approved
0.7709	Intermediate Similarity	NPD8312	Approved
0.7705	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD3027	Phase 3
0.7692	Intermediate Similarity	NPD37	Approved
0.7688	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD3748	Approved
0.767	Intermediate Similarity	NPD7228	Approved
0.767	Intermediate Similarity	NPD3751	Discontinued
0.7661	Intermediate Similarity	NPD4966	Approved
0.7661	Intermediate Similarity	NPD4967	Phase 2
0.7661	Intermediate Similarity	NPD4965	Approved
0.7644	Intermediate Similarity	NPD3787	Discontinued
0.7628	Intermediate Similarity	NPD4908	Phase 1
0.7628	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7624	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD230	Phase 1
0.7605	Intermediate Similarity	NPD920	Approved
0.76	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD3926	Phase 2
0.7582	Intermediate Similarity	NPD8434	Phase 2
0.7578	Intermediate Similarity	NPD2799	Discontinued
0.7578	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD6273	Approved
0.754	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD1551	Phase 2
0.7515	Intermediate Similarity	NPD7458	Discontinued
0.7513	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1243	Approved
0.7486	Intermediate Similarity	NPD8150	Discontinued
0.7486	Intermediate Similarity	NPD8127	Discontinued
0.7485	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD2346	Discontinued
0.747	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD8166	Discontinued
0.7444	Intermediate Similarity	NPD5953	Discontinued
0.7443	Intermediate Similarity	NPD7229	Phase 3
0.7442	Intermediate Similarity	NPD5761	Phase 2
0.7442	Intermediate Similarity	NPD5760	Phase 2
0.743	Intermediate Similarity	NPD7286	Phase 2
0.7421	Intermediate Similarity	NPD6781	Approved
0.7421	Intermediate Similarity	NPD6777	Approved
0.7421	Intermediate Similarity	NPD2313	Discontinued
0.7421	Intermediate Similarity	NPD6779	Approved
0.7421	Intermediate Similarity	NPD6776	Approved
0.7421	Intermediate Similarity	NPD6780	Approved
0.7421	Intermediate Similarity	NPD6778	Approved
0.7421	Intermediate Similarity	NPD6782	Approved
0.741	Intermediate Similarity	NPD6190	Approved
0.7403	Intermediate Similarity	NPD7685	Pre-registration
0.7394	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD4361	Phase 2
0.7391	Intermediate Similarity	NPD5124	Phase 1
0.7391	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7385	Intermediate Similarity	NPD8151	Discontinued
0.7378	Intermediate Similarity	NPD2344	Approved
0.7362	Intermediate Similarity	NPD7033	Discontinued
0.7353	Intermediate Similarity	NPD1653	Approved
0.7349	Intermediate Similarity	NPD7003	Approved
0.7345	Intermediate Similarity	NPD5710	Approved
0.7345	Intermediate Similarity	NPD5711	Approved
0.7321	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD3268	Approved
0.7306	Intermediate Similarity	NPD7435	Discontinued
0.729	Intermediate Similarity	NPD1610	Phase 2
0.7284	Intermediate Similarity	NPD447	Suspended
0.7282	Intermediate Similarity	NPD7584	Approved
0.7278	Intermediate Similarity	NPD2798	Approved
0.725	Intermediate Similarity	NPD4625	Phase 3
0.7241	Intermediate Similarity	NPD8455	Phase 2
0.7225	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD4060	Phase 1
0.7222	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7783	Phase 2
0.7216	Intermediate Similarity	NPD7698	Approved
0.7216	Intermediate Similarity	NPD7696	Phase 3
0.7216	Intermediate Similarity	NPD7697	Approved
0.7215	Intermediate Similarity	NPD2797	Approved
0.7213	Intermediate Similarity	NPD7240	Approved
0.7212	Intermediate Similarity	NPD5408	Approved
0.7212	Intermediate Similarity	NPD5404	Approved
0.7212	Intermediate Similarity	NPD5405	Approved
0.7212	Intermediate Similarity	NPD5406	Approved
0.7202	Intermediate Similarity	NPD2309	Approved
0.7186	Intermediate Similarity	NPD6674	Discontinued
0.7186	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD6844	Discontinued
0.7179	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD7871	Phase 2
0.7179	Intermediate Similarity	NPD7870	Phase 2
0.7179	Intermediate Similarity	NPD1201	Approved
0.7165	Intermediate Similarity	NPD6823	Phase 2
0.7158	Intermediate Similarity	NPD6535	Approved
0.7158	Intermediate Similarity	NPD6534	Approved
0.7157	Intermediate Similarity	NPD7701	Phase 2
0.7143	Intermediate Similarity	NPD1548	Phase 1
0.7136	Intermediate Similarity	NPD7801	Approved
0.7134	Intermediate Similarity	NPD1608	Approved
0.7125	Intermediate Similarity	NPD2861	Phase 2
0.7125	Intermediate Similarity	NPD9494	Approved
0.7117	Intermediate Similarity	NPD3620	Phase 2
0.7117	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD2494	Approved
0.7113	Intermediate Similarity	NPD2493	Approved
0.7107	Intermediate Similarity	NPD1470	Approved
0.7107	Intermediate Similarity	NPD1203	Approved
0.7102	Intermediate Similarity	NPD4288	Approved
0.7099	Intermediate Similarity	NPD6798	Discontinued
0.7092	Intermediate Similarity	NPD4582	Approved
0.7092	Intermediate Similarity	NPD4583	Approved
0.709	Intermediate Similarity	NPD2488	Approved
0.709	Intermediate Similarity	NPD2490	Approved

Structure

NPC476295 OpenBabel07101718282D 32 35 0 0 1 0 0 0 0 0999 V2000 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 2.3660 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 -5.1962 2.0000 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 3.4641 2.0000 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 1.7321 0.0000 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 -2.5981 0.5000 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 -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 2.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 1 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 -4.3301 3.5000 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 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 -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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 O 0 0 0 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 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 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 -1.0000 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 12 2 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 25 1 0 0 0 0 8 13 2 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 10 18 2 0 0 0 0 10 22 1 0 0 0 0 11 20 1 0 0 0 0 11 21 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 24 2 0 0 0 0 15 9 1 1 0 0 0 15 25 1 0 0 0 0 16 26 1 6 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 23 1 0 0 0 0 20 30 2 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 24 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44233940
ChEMBL	CHEMBL562706
ZINC

Physicochemical Properties

Molecular Weight:	438.17
ALogP:	-1.4647
MLogP:	3.44
XLogP:	2.829
# Rotatable Bonds:	10
Polar Surface Area:	127.45
# H-Bond Aceptor:	2
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	32

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