NPASS Natural Product

Natural Product: NPC40037

Natural Product ID:	NPC40037
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C23H20O7
Standard InCHIKey:	HDDUSYQWBVKRGV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H20O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,24H,10H2,1-4H3
Canonical SMILES:	COc1cc2OCc3c(c2cc1OC)c(=O)c1c(o3)c2C=CC(Oc2cc1O)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO5753	Glycosmis montana	Species	Rutaceae	Eukaryota	UNPD*
NPO12750	Cordia americana	Species	Cordiaceae	Eukaryota	UNPD*
NPO5368	Achillea cretica	Species	Asteraceae	Eukaryota	UNPD*
NPO3890	Scopolia japonica	Species	Solanaceae	Eukaryota	UNPD*
NPO2671	Pedicularis semitorta	Species	Orobanchaceae	Eukaryota	UNPD*
NPO6147	Eupatorium riparium	Species	Asteraceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	1
Others	2

Activity Type	# Activity
Individual Protein	1
Others	1
Protein Family	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2782	Protein Family	Steroid 5-alpha-reductase	Rattus norvegicus	IC50	=	48700	nM	11689062
NPT440	Individual Protein	Quinone oxidoreductase	Mus musculus	CD	>	0.023	nM	14510590
NPT2	Others	Unspecified		Inhibition	=	19	%	14510590

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 NPC40037 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	332
0.1-0.2	1301
0.2-0.3	2646
0.3-0.4	6897
0.4-0.5	6207
0.5-0.6	2581
0.6-0.7	3679
0.7-0.8	4016
0.8-0.85	1695
0.85-0.9	1165
0.9-0.95	365
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9677	High Similarity	NPC261470
0.9608	High Similarity	NPC180340
0.9554	High Similarity	NPC50960
0.9551	High Similarity	NPC194427
0.9545	High Similarity	NPC476981
0.9494	High Similarity	NPC120593
0.9487	High Similarity	NPC259456
0.9477	High Similarity	NPC128961
0.9427	High Similarity	NPC229632
0.9427	High Similarity	NPC83922
0.9427	High Similarity	NPC472448
0.9423	High Similarity	NPC476980
0.9423	High Similarity	NPC204290
0.9419	High Similarity	NPC473272
0.9419	High Similarity	NPC284820
0.9379	High Similarity	NPC475669
0.9375	High Similarity	NPC177480
0.9363	High Similarity	NPC29876
0.9363	High Similarity	NPC167678
0.9363	High Similarity	NPC198829
0.9359	High Similarity	NPC184755
0.9359	High Similarity	NPC74178
0.9355	High Similarity	NPC276444
0.9355	High Similarity	NPC471985
0.9351	High Similarity	NPC280937
0.9351	High Similarity	NPC472408
0.9346	High Similarity	NPC226973
0.9346	High Similarity	NPC208043
0.9313	High Similarity	NPC8965
0.9308	High Similarity	NPC239752
0.9308	High Similarity	NPC472450
0.9308	High Similarity	NPC275780
0.9304	High Similarity	NPC474150
0.9304	High Similarity	NPC52204
0.9304	High Similarity	NPC474162
0.9299	High Similarity	NPC119209
0.9299	High Similarity	NPC192686
0.9299	High Similarity	NPC475784
0.9299	High Similarity	NPC118256
0.9295	High Similarity	NPC218871
0.9295	High Similarity	NPC78225
0.9295	High Similarity	NPC476630
0.929	High Similarity	NPC472909
0.929	High Similarity	NPC37392
0.929	High Similarity	NPC213622
0.9286	High Similarity	NPC166201
0.9281	High Similarity	NPC306821
0.9255	High Similarity	NPC471287
0.925	High Similarity	NPC272502
0.925	High Similarity	NPC472449
0.925	High Similarity	NPC39091
0.9245	High Similarity	NPC189473
0.9245	High Similarity	NPC23298
0.9245	High Similarity	NPC306321
0.9245	High Similarity	NPC303460
0.9241	High Similarity	NPC474038
0.9241	High Similarity	NPC266314
0.9241	High Similarity	NPC258331
0.9241	High Similarity	NPC474187
0.9236	High Similarity	NPC152904
0.9236	High Similarity	NPC250214
0.9236	High Similarity	NPC95936
0.9236	High Similarity	NPC204879
0.9236	High Similarity	NPC469658
0.9231	High Similarity	NPC472455
0.9231	High Similarity	NPC282307
0.9231	High Similarity	NPC191146
0.9231	High Similarity	NPC68093
0.9231	High Similarity	NPC170026
0.9226	High Similarity	NPC183878
0.9226	High Similarity	NPC160951
0.9226	High Similarity	NPC176775
0.9226	High Similarity	NPC69394
0.9226	High Similarity	NPC47781
0.9226	High Similarity	NPC145379
0.9226	High Similarity	NPC22519
0.9226	High Similarity	NPC170492
0.9226	High Similarity	NPC231018
0.9226	High Similarity	NPC255350
0.9226	High Similarity	NPC472915
0.9226	High Similarity	NPC274327
0.9226	High Similarity	NPC86485
0.9221	High Similarity	NPC308451
0.9221	High Similarity	NPC117579
0.9221	High Similarity	NPC262623
0.9216	High Similarity	NPC328119
0.9198	High Similarity	NPC472276
0.9193	High Similarity	NPC471288
0.9182	High Similarity	NPC81679
0.9177	High Similarity	NPC246478
0.9177	High Similarity	NPC474287
0.9177	High Similarity	NPC475886
0.9172	High Similarity	NPC165977
0.9172	High Similarity	NPC472914
0.9172	High Similarity	NPC223787
0.9172	High Similarity	NPC472911
0.9172	High Similarity	NPC162869
0.9172	High Similarity	NPC27337
0.9172	High Similarity	NPC48208
0.9172	High Similarity	NPC156057
0.9172	High Similarity	NPC245758
0.9172	High Similarity	NPC475267
0.9172	High Similarity	NPC52889
0.9172	High Similarity	NPC262286
0.9172	High Similarity	NPC36852
0.9172	High Similarity	NPC218313
0.9172	High Similarity	NPC222814
0.9172	High Similarity	NPC472910
0.9172	High Similarity	NPC217677
0.9172	High Similarity	NPC474681
0.9172	High Similarity	NPC78071
0.9172	High Similarity	NPC181960
0.9172	High Similarity	NPC470402
0.9172	High Similarity	NPC96167
0.9172	High Similarity	NPC472913
0.9172	High Similarity	NPC19097
0.9172	High Similarity	NPC474208
0.9172	High Similarity	NPC474836
0.9167	High Similarity	NPC39184
0.9167	High Similarity	NPC163780
0.9167	High Similarity	NPC20830
0.9167	High Similarity	NPC183597
0.9167	High Similarity	NPC134287
0.9167	High Similarity	NPC128863
0.9167	High Similarity	NPC234255
0.9167	High Similarity	NPC256612
0.9167	High Similarity	NPC166054
0.9167	High Similarity	NPC227325
0.9167	High Similarity	NPC2476
0.9167	High Similarity	NPC472280
0.9167	High Similarity	NPC50715
0.9167	High Similarity	NPC226025
0.9167	High Similarity	NPC92659
0.9167	High Similarity	NPC130589
0.9167	High Similarity	NPC200246
0.9167	High Similarity	NPC196439
0.9167	High Similarity	NPC189960
0.9167	High Similarity	NPC201136
0.9167	High Similarity	NPC146165
0.9167	High Similarity	NPC32557
0.9167	High Similarity	NPC256925
0.9167	High Similarity	NPC4455
0.9167	High Similarity	NPC167815
0.9167	High Similarity	NPC55662
0.9167	High Similarity	NPC138360
0.9167	High Similarity	NPC280339
0.9161	High Similarity	NPC212678
0.9161	High Similarity	NPC275722
0.9161	High Similarity	NPC241498
0.9161	High Similarity	NPC120163
0.9161	High Similarity	NPC25270
0.9161	High Similarity	NPC100887
0.9161	High Similarity	NPC256283
0.9161	High Similarity	NPC71334
0.9161	High Similarity	NPC301123
0.9161	High Similarity	NPC239128
0.9161	High Similarity	NPC57030
0.9161	High Similarity	NPC293183
0.9161	High Similarity	NPC187498
0.9161	High Similarity	NPC142540
0.9161	High Similarity	NPC162313
0.9161	High Similarity	NPC188203
0.9161	High Similarity	NPC131624
0.9161	High Similarity	NPC156222
0.9161	High Similarity	NPC275836
0.9161	High Similarity	NPC83508
0.9161	High Similarity	NPC198826
0.9161	High Similarity	NPC301323
0.9161	High Similarity	NPC222830
0.9161	High Similarity	NPC471982
0.9156	High Similarity	NPC239363
0.9156	High Similarity	NPC5840
0.9156	High Similarity	NPC189270
0.9156	High Similarity	NPC156953
0.915	High Similarity	NPC195202
0.9141	High Similarity	NPC223375
0.9141	High Similarity	NPC475825
0.9136	High Similarity	NPC476637
0.9136	High Similarity	NPC475805
0.9136	High Similarity	NPC326877
0.913	High Similarity	NPC37870
0.9125	High Similarity	NPC472625
0.9125	High Similarity	NPC186686
0.9125	High Similarity	NPC146134
0.9125	High Similarity	NPC272064
0.9125	High Similarity	NPC152659
0.9125	High Similarity	NPC41301
0.9125	High Similarity	NPC236521
0.9125	High Similarity	NPC248638
0.9125	High Similarity	NPC470459
0.9125	High Similarity	NPC273959
0.9119	High Similarity	NPC471210
0.9119	High Similarity	NPC61010
0.9119	High Similarity	NPC474186
0.9119	High Similarity	NPC474351
0.9119	High Similarity	NPC57715
0.9119	High Similarity	NPC165549
0.9119	High Similarity	NPC26326
0.9119	High Similarity	NPC66288
0.9119	High Similarity	NPC134783

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC40037 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	349
0.1-0.2	924
0.2-0.3	1732
0.3-0.4	2649
0.4-0.5	1845
0.5-0.6	1027
0.6-0.7	450
0.7-0.8	143
0.8-0.85	25
0.85-0.9	16
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9226	High Similarity	NPD2801	Approved
0.8981	High Similarity	NPD2393	Clinical (unspecified phase)
0.8917	High Similarity	NPD1934	Approved
0.882	High Similarity	NPD5494	Approved
0.872	High Similarity	NPD6168	Clinical (unspecified phase)
0.872	High Similarity	NPD6167	Clinical (unspecified phase)
0.872	High Similarity	NPD6166	Phase 2
0.871	High Similarity	NPD4378	Clinical (unspecified phase)
0.8645	High Similarity	NPD1511	Approved
0.8634	High Similarity	NPD3882	Suspended
0.8571	High Similarity	NPD3817	Phase 2
0.8563	High Similarity	NPD7054	Approved
0.8553	High Similarity	NPD4380	Phase 2
0.8535	High Similarity	NPD1512	Approved
0.8512	High Similarity	NPD7074	Phase 3
0.8512	High Similarity	NPD7472	Approved
0.8503	High Similarity	NPD3818	Discontinued
0.8471	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8471	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8373	Intermediate Similarity	NPD6232	Discontinued
0.8363	Intermediate Similarity	NPD7808	Phase 3
0.8353	Intermediate Similarity	NPD6797	Phase 2
0.8343	Intermediate Similarity	NPD5844	Phase 1
0.8333	Intermediate Similarity	NPD7473	Discontinued
0.8313	Intermediate Similarity	NPD1247	Approved
0.8313	Intermediate Similarity	NPD6959	Discontinued
0.8304	Intermediate Similarity	NPD7251	Discontinued
0.8293	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8258	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8258	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8247	Intermediate Similarity	NPD1510	Phase 2
0.8242	Intermediate Similarity	NPD7075	Discontinued
0.8242	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8232	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8232	Intermediate Similarity	NPD5402	Approved
0.8221	Intermediate Similarity	NPD6801	Discontinued
0.8205	Intermediate Similarity	NPD1549	Phase 2
0.8194	Intermediate Similarity	NPD2796	Approved
0.8171	Intermediate Similarity	NPD7819	Suspended
0.8171	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.816	Intermediate Similarity	NPD7411	Suspended
0.7987	Intermediate Similarity	NPD1240	Approved
0.7976	Intermediate Similarity	NPD919	Approved
0.7962	Intermediate Similarity	NPD2935	Discontinued
0.7953	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7952	Intermediate Similarity	NPD1465	Phase 2
0.795	Intermediate Similarity	NPD6799	Approved
0.7931	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD2800	Approved
0.7885	Intermediate Similarity	NPD1607	Approved
0.7857	Intermediate Similarity	NPD7768	Phase 2
0.7805	Intermediate Similarity	NPD5403	Approved
0.7805	Intermediate Similarity	NPD920	Approved
0.7791	Intermediate Similarity	NPD2533	Approved
0.7791	Intermediate Similarity	NPD2534	Approved
0.7791	Intermediate Similarity	NPD2532	Approved
0.7791	Intermediate Similarity	NPD3926	Phase 2
0.7784	Intermediate Similarity	NPD6559	Discontinued
0.7778	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD6599	Discontinued
0.7764	Intermediate Similarity	NPD3750	Approved
0.7756	Intermediate Similarity	NPD943	Approved
0.775	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD3749	Approved
0.7702	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD5401	Approved
0.7614	Intermediate Similarity	NPD7286	Phase 2
0.7595	Intermediate Similarity	NPD447	Suspended
0.7594	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD3751	Discontinued
0.7547	Intermediate Similarity	NPD6651	Approved
0.7542	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD1613	Approved
0.7532	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD3787	Discontinued
0.7528	Intermediate Similarity	NPD5953	Discontinued
0.7516	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD1551	Phase 2
0.7516	Intermediate Similarity	NPD2313	Discontinued
0.7515	Intermediate Similarity	NPD7390	Discontinued
0.75	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3226	Approved
0.7485	Intermediate Similarity	NPD1243	Approved
0.7484	Intermediate Similarity	NPD230	Phase 1
0.7455	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD2799	Discontinued
0.7453	Intermediate Similarity	NPD3748	Approved
0.7453	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD3027	Phase 3
0.7439	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD6780	Approved
0.7407	Intermediate Similarity	NPD6778	Approved
0.7407	Intermediate Similarity	NPD6776	Approved
0.7407	Intermediate Similarity	NPD6099	Approved
0.7407	Intermediate Similarity	NPD6100	Approved
0.7407	Intermediate Similarity	NPD6782	Approved
0.7407	Intermediate Similarity	NPD6781	Approved
0.7407	Intermediate Similarity	NPD6777	Approved
0.7407	Intermediate Similarity	NPD6779	Approved
0.7405	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7199	Phase 2
0.7368	Intermediate Similarity	NPD37	Approved
0.7362	Intermediate Similarity	NPD2346	Discontinued
0.7362	Intermediate Similarity	NPD2344	Approved
0.7356	Intermediate Similarity	NPD6234	Discontinued
0.7341	Intermediate Similarity	NPD4967	Phase 2
0.7341	Intermediate Similarity	NPD4966	Approved
0.7341	Intermediate Similarity	NPD4965	Approved
0.7337	Intermediate Similarity	NPD1653	Approved
0.7333	Intermediate Similarity	NPD4628	Phase 3
0.7326	Intermediate Similarity	NPD4363	Phase 3
0.7326	Intermediate Similarity	NPD4360	Phase 2
0.7308	Intermediate Similarity	NPD8313	Approved
0.7308	Intermediate Similarity	NPD8312	Approved
0.7292	Intermediate Similarity	NPD7435	Discontinued
0.7292	Intermediate Similarity	NPD7696	Phase 3
0.7292	Intermediate Similarity	NPD7697	Approved
0.7292	Intermediate Similarity	NPD7698	Approved
0.7289	Intermediate Similarity	NPD6190	Approved
0.7288	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD8150	Discontinued
0.7278	Intermediate Similarity	NPD4908	Phase 1
0.7267	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD5124	Phase 1
0.7267	Intermediate Similarity	NPD1933	Approved
0.7267	Intermediate Similarity	NPD6844	Discontinued
0.7263	Intermediate Similarity	NPD7228	Approved
0.7254	Intermediate Similarity	NPD7870	Phase 2
0.7254	Intermediate Similarity	NPD7871	Phase 2
0.7253	Intermediate Similarity	NPD7549	Discontinued
0.7249	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD7033	Discontinued
0.7232	Intermediate Similarity	NPD5710	Approved
0.7232	Intermediate Similarity	NPD5711	Approved
0.7229	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD9494	Approved
0.7208	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD7783	Phase 2
0.7198	Intermediate Similarity	NPD7685	Pre-registration
0.7193	Intermediate Similarity	NPD7458	Discontinued
0.7191	Intermediate Similarity	NPD5242	Approved
0.7189	Intermediate Similarity	NPD8434	Phase 2
0.7186	Intermediate Similarity	NPD2309	Approved
0.7179	Intermediate Similarity	NPD7584	Approved
0.716	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD2403	Approved
0.715	Intermediate Similarity	NPD6823	Phase 2
0.7143	Intermediate Similarity	NPD6534	Approved
0.7143	Intermediate Similarity	NPD7701	Phase 2
0.7143	Intermediate Similarity	NPD6535	Approved
0.7135	Intermediate Similarity	NPD7229	Phase 3
0.7125	Intermediate Similarity	NPD4625	Phase 3
0.7124	Intermediate Similarity	NPD1548	Phase 1
0.711	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD8151	Discontinued
0.7105	Intermediate Similarity	NPD4361	Phase 2
0.7105	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD1203	Approved
0.7081	Intermediate Similarity	NPD3268	Approved
0.7071	Intermediate Similarity	NPD7874	Approved
0.7071	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6832	Phase 2
0.7059	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD1610	Phase 2
0.7044	Intermediate Similarity	NPD2798	Approved
0.7035	Intermediate Similarity	NPD7801	Approved
0.7031	Intermediate Similarity	NPD7700	Phase 2
0.7031	Intermediate Similarity	NPD7699	Phase 2
0.703	Intermediate Similarity	NPD4308	Phase 3
0.7025	Intermediate Similarity	NPD3225	Approved
0.7011	Intermediate Similarity	NPD6385	Approved
0.7011	Intermediate Similarity	NPD6386	Approved
0.7006	Intermediate Similarity	NPD2424	Discontinued
0.7	Intermediate Similarity	NPD2861	Phase 2
0.6995	Remote Similarity	NPD1729	Discontinued
0.6994	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD5353	Approved
0.6981	Remote Similarity	NPD2797	Approved
0.6961	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD422	Phase 1
0.6933	Remote Similarity	NPD6233	Phase 2
0.6932	Remote Similarity	NPD8455	Phase 2
0.6919	Remote Similarity	NPD7240	Approved
0.6901	Remote Similarity	NPD4357	Discontinued
0.6899	Remote Similarity	NPD9717	Approved
0.6899	Remote Similarity	NPD1608	Approved
0.6894	Remote Similarity	NPD3018	Phase 2
0.6893	Remote Similarity	NPD4288	Approved
0.689	Remote Similarity	NPD4060	Phase 1

Structure

CID40037 OpenBabel06191715372D 30 34 0 0 0 0 0 0 0 0999 V2000 -0.2588 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 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 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 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -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 5.1962 2.0000 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 6.0622 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 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 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 4.3301 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 3.4641 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 -0.0000 -1.0000 0.0000 C 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 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 23 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 24 1 0 0 0 0 14 28 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 25 2 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5491616
ChEMBL	CHEMBL122787
ZINC

Physicochemical Properties

Molecular Weight:	408.12
ALogP:	-0.3911
MLogP:	3.22
XLogP:	2.241
# Rotatable Bonds:	7
Polar Surface Area:	83.45
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	30

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