NPASS Natural Product

Natural Product: NPC38775

Natural Product ID:	NPC38775
Common Name:	Uncinoside A
IUPAC Name:	5-hydroxy-2,6,8-trimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Synonyms:	Uncinoside A
Molecular Formula:	C18H22O9
Standard InCHIKey:	SYRSLDAOMRWYGP-MLTZOPNTSA-N
Standard InCHI:	InChI=1S/C18H22O9/c1-6-4-9(20)11-12(21)7(2)16(8(3)17(11)25-6)27-18-15(24)14(23)13(22)10(5-19)26-18/h4,10,13-15,18-19,21-24H,5H2,1-3H3/t10-,13-,14+,15-,18+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2c(C)c(O)c3c(c2C)oc(cc3=O)C)[C@@H]([C@H]([C@@H]1O)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
NPO13931	Selaginella uncinata	Species	Selaginellaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
EC50	1
Others	3

Activity Type	# Activity
Cell Line	1
Organism	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio CC50/EC50	=	5.89		23078294
NPT1452	Cell Line	C8166	Homo sapiens	CC50	=	22.8	ug/ml	23078294
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	3.87	ug/ml	23078294
NPT786	Organism	Tobacco mosaic virus	Tobacco mosaic virus	Inhibition	=	7.9	%	23078294

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 NPC38775 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	255
0.1-0.2	1034
0.2-0.3	2381
0.3-0.4	5225
0.4-0.5	7288
0.5-0.6	4187
0.6-0.7	4170
0.7-0.8	3839
0.8-0.85	1597
0.85-0.9	766
0.9-0.95	134
0.95-1	13

Similarity Score	Similarity Level	Natural Product ID
0.9795	High Similarity	NPC211158
0.9795	High Similarity	NPC78021
0.9795	High Similarity	NPC268950
0.9795	High Similarity	NPC108706
0.9795	High Similarity	NPC87304
0.9728	High Similarity	NPC470603
0.9728	High Similarity	NPC470605
0.9728	High Similarity	NPC470604
0.9597	High Similarity	NPC470606
0.9589	High Similarity	NPC191154
0.9533	High Similarity	NPC470607
0.9524	High Similarity	NPC134819
0.9524	High Similarity	NPC250488
0.9467	High Similarity	NPC23817
0.9456	High Similarity	NPC106025
0.9456	High Similarity	NPC477240
0.9456	High Similarity	NPC214454
0.9452	High Similarity	NPC199335
0.94	High Similarity	NPC17521
0.9396	High Similarity	NPC106625
0.9392	High Similarity	NPC190217
0.9384	High Similarity	NPC23084
0.9346	High Similarity	NPC131745
0.9346	High Similarity	NPC44947
0.9333	High Similarity	NPC95090
0.9333	High Similarity	NPC27408
0.9333	High Similarity	NPC99233
0.9329	High Similarity	NPC259182
0.9329	High Similarity	NPC121001
0.932	High Similarity	NPC10097
0.9286	High Similarity	NPC179198
0.9286	High Similarity	NPC66087
0.9286	High Similarity	NPC278419
0.9286	High Similarity	NPC183672
0.9286	High Similarity	NPC257566
0.9286	High Similarity	NPC124155
0.9281	High Similarity	NPC47923
0.9276	High Similarity	NPC73511
0.9272	High Similarity	NPC127406
0.9272	High Similarity	NPC206378
0.9267	High Similarity	NPC83283
0.9267	High Similarity	NPC143851
0.9267	High Similarity	NPC210003
0.9267	High Similarity	NPC39360
0.9267	High Similarity	NPC29763
0.9257	High Similarity	NPC139966
0.9257	High Similarity	NPC307052
0.9221	High Similarity	NPC190450
0.9221	High Similarity	NPC259834
0.9216	High Similarity	NPC472320
0.9211	High Similarity	NPC161749
0.9211	High Similarity	NPC473512
0.9211	High Similarity	NPC129827
0.9211	High Similarity	NPC258035
0.9211	High Similarity	NPC108831
0.9211	High Similarity	NPC60966
0.9211	High Similarity	NPC156457
0.9211	High Similarity	NPC197896
0.9211	High Similarity	NPC44931
0.9211	High Similarity	NPC313163
0.9211	High Similarity	NPC6985
0.9211	High Similarity	NPC43638
0.9211	High Similarity	NPC182634
0.9211	High Similarity	NPC65003
0.9205	High Similarity	NPC26195
0.9205	High Similarity	NPC97052
0.9205	High Similarity	NPC39351
0.9205	High Similarity	NPC169248
0.9205	High Similarity	NPC72649
0.92	High Similarity	NPC88484
0.92	High Similarity	NPC259767
0.9195	High Similarity	NPC213723
0.9178	High Similarity	NPC18886
0.9156	High Similarity	NPC303913
0.915	High Similarity	NPC138811
0.915	High Similarity	NPC473634
0.915	High Similarity	NPC41121
0.915	High Similarity	NPC472459
0.915	High Similarity	NPC111929
0.915	High Similarity	NPC22062
0.915	High Similarity	NPC320283
0.9145	High Similarity	NPC261866
0.9145	High Similarity	NPC170475
0.9145	High Similarity	NPC307938
0.9145	High Similarity	NPC323593
0.9145	High Similarity	NPC203500
0.9145	High Similarity	NPC45165
0.9122	High Similarity	NPC218685
0.9122	High Similarity	NPC85773
0.9091	High Similarity	NPC142860
0.9091	High Similarity	NPC153342
0.9091	High Similarity	NPC97285
0.9091	High Similarity	NPC246469
0.9091	High Similarity	NPC271270
0.9091	High Similarity	NPC187379
0.9091	High Similarity	NPC473623
0.9085	High Similarity	NPC78263
0.9085	High Similarity	NPC135391
0.9085	High Similarity	NPC77672
0.9085	High Similarity	NPC133671
0.9085	High Similarity	NPC54802
0.9085	High Similarity	NPC122809
0.9085	High Similarity	NPC197304
0.9073	High Similarity	NPC150123
0.9073	High Similarity	NPC244583
0.9073	High Similarity	NPC256141
0.9073	High Similarity	NPC161881
0.9073	High Similarity	NPC56232
0.9073	High Similarity	NPC10807
0.906	High Similarity	NPC472345
0.9054	High Similarity	NPC474302
0.9051	High Similarity	NPC5319
0.9051	High Similarity	NPC259905
0.9048	High Similarity	NPC112749
0.9045	High Similarity	NPC178851
0.9032	High Similarity	NPC253788
0.9032	High Similarity	NPC276377
0.9032	High Similarity	NPC173582
0.9032	High Similarity	NPC48093
0.9032	High Similarity	NPC139320
0.9032	High Similarity	NPC116458
0.9032	High Similarity	NPC249281
0.9032	High Similarity	NPC181465
0.9032	High Similarity	NPC476215
0.9032	High Similarity	NPC163242
0.9032	High Similarity	NPC129217
0.9032	High Similarity	NPC159579
0.9032	High Similarity	NPC265885
0.9032	High Similarity	NPC215710
0.9032	High Similarity	NPC224530
0.9032	High Similarity	NPC85707
0.9032	High Similarity	NPC101636
0.9032	High Similarity	NPC473438
0.9032	High Similarity	NPC216496
0.9032	High Similarity	NPC246943
0.9032	High Similarity	NPC259957
0.9026	High Similarity	NPC43761
0.9026	High Similarity	NPC308265
0.902	High Similarity	NPC149368
0.902	High Similarity	NPC265480
0.902	High Similarity	NPC295613
0.902	High Similarity	NPC473657
0.9007	High Similarity	NPC23253
0.9007	High Similarity	NPC209846
0.9007	High Similarity	NPC477897
0.9007	High Similarity	NPC328740
0.9007	High Similarity	NPC289774
0.8994	High Similarity	NPC150767
0.8994	High Similarity	NPC76047
0.8994	High Similarity	NPC78734
0.8993	High Similarity	NPC470670
0.8993	High Similarity	NPC47388
0.8993	High Similarity	NPC91902
0.8993	High Similarity	NPC473133
0.8987	High Similarity	NPC477502
0.8981	High Similarity	NPC294722
0.898	High Similarity	NPC276565
0.898	High Similarity	NPC294432
0.8974	High Similarity	NPC93215
0.8974	High Similarity	NPC475382
0.8974	High Similarity	NPC27942
0.8974	High Similarity	NPC240306
0.8974	High Similarity	NPC150164
0.8974	High Similarity	NPC127782
0.8974	High Similarity	NPC300537
0.8974	High Similarity	NPC473043
0.8974	High Similarity	NPC298171
0.8968	High Similarity	NPC304741
0.8968	High Similarity	NPC200708
0.8968	High Similarity	NPC136761
0.8968	High Similarity	NPC471079
0.8968	High Similarity	NPC271479
0.8968	High Similarity	NPC470405
0.8961	High Similarity	NPC288084
0.8954	High Similarity	NPC87404
0.8954	High Similarity	NPC92395
0.8954	High Similarity	NPC111341
0.8954	High Similarity	NPC304745
0.894	High Similarity	NPC470908
0.894	High Similarity	NPC180351
0.894	High Similarity	NPC321387
0.894	High Similarity	NPC327059
0.894	High Similarity	NPC105136
0.8938	High Similarity	NPC256760
0.8919	High Similarity	NPC33653
0.8919	High Similarity	NPC474939
0.8919	High Similarity	NPC470909
0.8919	High Similarity	NPC96216
0.8919	High Similarity	NPC184738
0.8917	High Similarity	NPC284960
0.8917	High Similarity	NPC243930
0.8917	High Similarity	NPC19709
0.8917	High Similarity	NPC473644
0.8917	High Similarity	NPC311850
0.8917	High Similarity	NPC94777
0.8917	High Similarity	NPC222936
0.8917	High Similarity	NPC309025
0.8917	High Similarity	NPC88023
0.8917	High Similarity	NPC121703
0.8912	High Similarity	NPC74397

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC38775 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	262
0.1-0.2	847
0.2-0.3	1839
0.3-0.4	2659
0.4-0.5	1988
0.5-0.6	1079
0.6-0.7	321
0.7-0.8	127
0.8-0.85	26
0.85-0.9	11
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9211	High Similarity	NPD4381	Clinical (unspecified phase)
0.9051	High Similarity	NPD7804	Clinical (unspecified phase)
0.8816	High Similarity	NPD4380	Phase 2
0.8696	High Similarity	NPD7054	Approved
0.8642	High Similarity	NPD7472	Approved
0.8642	High Similarity	NPD7074	Phase 3
0.8634	High Similarity	NPD3818	Discontinued
0.8599	High Similarity	NPD7075	Discontinued
0.8589	High Similarity	NPD6797	Phase 2
0.8581	High Similarity	NPD6801	Discontinued
0.8537	High Similarity	NPD7251	Discontinued
0.8537	High Similarity	NPD6559	Discontinued
0.8526	High Similarity	NPD2393	Clinical (unspecified phase)
0.8487	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8485	Intermediate Similarity	NPD7808	Phase 3
0.8408	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8389	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8389	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8373	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8366	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD1934	Approved
0.8333	Intermediate Similarity	NPD1549	Phase 2
0.828	Intermediate Similarity	NPD7411	Suspended
0.8239	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD6166	Phase 2
0.8158	Intermediate Similarity	NPD2800	Approved
0.8121	Intermediate Similarity	NPD6651	Approved
0.8079	Intermediate Similarity	NPD2796	Approved
0.8065	Intermediate Similarity	NPD6799	Approved
0.8063	Intermediate Similarity	NPD2801	Approved
0.8063	Intermediate Similarity	NPD7819	Suspended
0.8025	Intermediate Similarity	NPD5403	Approved
0.8013	Intermediate Similarity	NPD1510	Phase 2
0.8013	Intermediate Similarity	NPD2532	Approved
0.8013	Intermediate Similarity	NPD2533	Approved
0.8013	Intermediate Similarity	NPD2534	Approved
0.8012	Intermediate Similarity	NPD3817	Phase 2
0.7988	Intermediate Similarity	NPD6959	Discontinued
0.7963	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7949	Intermediate Similarity	NPD1511	Approved
0.7898	Intermediate Similarity	NPD5401	Approved
0.7875	Intermediate Similarity	NPD6599	Discontinued
0.7871	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7867	Intermediate Similarity	NPD1240	Approved
0.7848	Intermediate Similarity	NPD1512	Approved
0.7844	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD5124	Phase 1
0.7814	Intermediate Similarity	NPD7584	Approved
0.7791	Intermediate Similarity	NPD5402	Approved
0.7784	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD1607	Approved
0.7744	Intermediate Similarity	NPD3882	Suspended
0.7742	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD5494	Approved
0.7692	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD8313	Approved
0.7688	Intermediate Similarity	NPD8312	Approved
0.764	Intermediate Similarity	NPD1653	Approved
0.7636	Intermediate Similarity	NPD7768	Phase 2
0.7622	Intermediate Similarity	NPD8455	Phase 2
0.7619	Intermediate Similarity	NPD6232	Discontinued
0.7616	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD5844	Phase 1
0.7588	Intermediate Similarity	NPD7473	Discontinued
0.758	Intermediate Similarity	NPD1243	Approved
0.7578	Intermediate Similarity	NPD920	Approved
0.7532	Intermediate Similarity	NPD3750	Approved
0.7532	Intermediate Similarity	NPD4628	Phase 3
0.7515	Intermediate Similarity	NPD5710	Approved
0.7515	Intermediate Similarity	NPD5711	Approved
0.7514	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD6779	Approved
0.7486	Intermediate Similarity	NPD6782	Approved
0.7486	Intermediate Similarity	NPD6778	Approved
0.7486	Intermediate Similarity	NPD6777	Approved
0.7486	Intermediate Similarity	NPD6780	Approved
0.7486	Intermediate Similarity	NPD6781	Approved
0.7486	Intermediate Similarity	NPD6776	Approved
0.7483	Intermediate Similarity	NPD1091	Approved
0.7453	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD8151	Discontinued
0.7438	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD5953	Discontinued
0.7399	Intermediate Similarity	NPD7286	Phase 2
0.7394	Intermediate Similarity	NPD7585	Approved
0.7389	Intermediate Similarity	NPD2935	Discontinued
0.7389	Intermediate Similarity	NPD1551	Phase 2
0.7386	Intermediate Similarity	NPD2313	Discontinued
0.7381	Intermediate Similarity	NPD3749	Approved
0.7366	Intermediate Similarity	NPD7435	Discontinued
0.7362	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD1652	Phase 2
0.7353	Intermediate Similarity	NPD7199	Phase 2
0.7349	Intermediate Similarity	NPD37	Approved
0.7341	Intermediate Similarity	NPD7228	Approved
0.7341	Intermediate Similarity	NPD3751	Discontinued
0.734	Intermediate Similarity	NPD7583	Approved
0.7337	Intermediate Similarity	NPD919	Approved
0.7337	Intermediate Similarity	NPD6234	Discontinued
0.7325	Intermediate Similarity	NPD7033	Discontinued
0.7321	Intermediate Similarity	NPD4966	Approved
0.7321	Intermediate Similarity	NPD4965	Approved
0.7321	Intermediate Similarity	NPD4967	Phase 2
0.731	Intermediate Similarity	NPD3787	Discontinued
0.7308	Intermediate Similarity	NPD6535	Approved
0.7308	Intermediate Similarity	NPD4360	Phase 2
0.7308	Intermediate Similarity	NPD4363	Phase 3
0.7308	Intermediate Similarity	NPD6534	Approved
0.7305	Intermediate Similarity	NPD1465	Phase 2
0.7277	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD7783	Phase 2
0.7273	Intermediate Similarity	NPD7696	Phase 3
0.7273	Intermediate Similarity	NPD7458	Discontinued
0.7273	Intermediate Similarity	NPD7697	Approved
0.7273	Intermediate Similarity	NPD7698	Approved
0.7251	Intermediate Similarity	NPD1247	Approved
0.725	Intermediate Similarity	NPD6674	Discontinued
0.7244	Intermediate Similarity	NPD1933	Approved
0.7234	Intermediate Similarity	NPD7871	Phase 2
0.7234	Intermediate Similarity	NPD7870	Phase 2
0.7219	Intermediate Similarity	NPD6823	Phase 2
0.7215	Intermediate Similarity	NPD3748	Approved
0.7215	Intermediate Similarity	NPD2799	Discontinued
0.7211	Intermediate Similarity	NPD7701	Phase 2
0.7205	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD7700	Phase 2
0.7189	Intermediate Similarity	NPD7699	Phase 2
0.7188	Intermediate Similarity	NPD2424	Discontinued
0.7186	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD1613	Approved
0.7175	Intermediate Similarity	NPD7685	Pre-registration
0.717	Intermediate Similarity	NPD6099	Approved
0.717	Intermediate Similarity	NPD6100	Approved
0.7169	Intermediate Similarity	NPD3226	Approved
0.7168	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6832	Phase 2
0.7135	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD7874	Approved
0.7134	Intermediate Similarity	NPD230	Phase 1
0.7133	Intermediate Similarity	NPD422	Phase 1
0.7133	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD2346	Discontinued
0.7124	Intermediate Similarity	NPD2798	Approved
0.7098	Intermediate Similarity	NPD7801	Approved
0.7086	Intermediate Similarity	NPD9717	Approved
0.7073	Intermediate Similarity	NPD7390	Discontinued
0.7073	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD6213	Phase 3
0.7065	Intermediate Similarity	NPD6212	Phase 3
0.7059	Intermediate Similarity	NPD1203	Approved
0.7051	Intermediate Similarity	NPD3268	Approved
0.7051	Intermediate Similarity	NPD6798	Discontinued
0.7037	Intermediate Similarity	NPD2654	Approved
0.7032	Intermediate Similarity	NPD4908	Phase 1
0.7019	Intermediate Similarity	NPD2344	Approved
0.7017	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD4361	Phase 2
0.6989	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD7240	Approved
0.698	Remote Similarity	NPD1548	Phase 1
0.6978	Remote Similarity	NPD8434	Phase 2
0.6971	Remote Similarity	NPD3926	Phase 2
0.6968	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD8319	Approved
0.6963	Remote Similarity	NPD8320	Phase 1
0.6962	Remote Similarity	NPD943	Approved
0.6948	Remote Similarity	NPD2797	Approved
0.6937	Remote Similarity	NPD7097	Phase 1
0.6932	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD447	Suspended
0.6914	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD6005	Phase 3
0.6914	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD7266	Discontinued
0.6914	Remote Similarity	NPD6004	Phase 3
0.6914	Remote Similarity	NPD6002	Phase 3
0.6908	Remote Similarity	NPD1610	Phase 2
0.6904	Remote Similarity	NPD7930	Approved
0.6899	Remote Similarity	NPD6233	Phase 2
0.6885	Remote Similarity	NPD8150	Discontinued
0.6882	Remote Similarity	NPD5889	Approved
0.6882	Remote Similarity	NPD5890	Approved
0.6879	Remote Similarity	NPD3027	Phase 3
0.6872	Remote Similarity	NPD1729	Discontinued
0.6867	Remote Similarity	NPD9545	Approved
0.6864	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD2309	Approved

Structure

CID38775 OpenBabel06191715372D 27 29 0 0 1 0 0 0 0 0999 V2000 3.4641 -3.0000 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 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 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 -2.0000 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 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 1.5000 0.0000 C 0 0 2 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 -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 1 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 5.1962 0.0000 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 -2.5981 -0.5000 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 2.5000 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 -0.0000 -0.0000 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 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 19 1 0 0 0 0 6 25 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 20 2 0 0 0 0 10 5 1 6 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 1 0 0 0 14 15 1 0 0 0 0 14 23 1 6 0 0 0 15 18 1 0 0 0 0 15 24 1 1 0 0 0 16 27 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10022766
ChEMBL	CHEMBL2164950
ZINC

Physicochemical Properties

Molecular Weight:	382.13
ALogP:	-1.4476
MLogP:	2.45
XLogP:	-0.467
# Rotatable Bonds:	11
Polar Surface Area:	145.91
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	27

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