NPASS Natural Product

Natural Product: NPC142996

Natural Product ID:	NPC142996
Common Name:	1-O-[Beta-D-Xylopyranosyl-(1->6)-Beta-Dglucopyranosyl]-7-Hydroxy-3,4,8-Trimethoxyxanthone
IUPAC Name:	2-hydroxy-1,5,6-trimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
Synonyms:
Molecular Formula:	C27H32O16
Standard InCHIKey:	NCWXFEPNWDKNAA-OFRYIYKOSA-N
Standard InCHI:	InChI=1S/C27H32O16/c1-36-13-6-12(16-19(32)15-11(41-25(16)24(13)38-3)5-4-9(28)23(15)37-2)42-27-22(35)20(33)18(31)14(43-27)8-40-26-21(34)17(30)10(29)7-39-26/h4-6,10,14,17-18,20-22,26-31,33-35H,7-8H2,1-3H3/t10-,14-,17+,18-,20+,21-,22-,26+,27-/m1/s1
Canonical SMILES:	COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1OC)oc1c(c2=O)c(OC)c(cc1)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
NPO9824	Swertia kouitchensis	Species	Gentianaceae	Eukaryota				PMID[23805995]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	1503000	nM	23567957

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 NPC142996 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	341
0.1-0.2	1318
0.2-0.3	2730
0.3-0.4	6250
0.4-0.5	6228
0.5-0.6	3447
0.6-0.7	3649
0.7-0.8	4217
0.8-0.85	1401
0.85-0.9	949
0.9-0.95	289
0.95-1	70

Similarity Score	Similarity Level	Natural Product ID
0.9877	High Similarity	NPC156977
0.9877	High Similarity	NPC102028
0.9816	High Similarity	NPC51774
0.9816	High Similarity	NPC239549
0.9816	High Similarity	NPC236191
0.9815	High Similarity	NPC194483
0.9755	High Similarity	NPC301683
0.9755	High Similarity	NPC267254
0.9753	High Similarity	NPC95855
0.9753	High Similarity	NPC210042
0.9695	High Similarity	NPC204693
0.9693	High Similarity	NPC183357
0.9693	High Similarity	NPC293004
0.9693	High Similarity	NPC22195
0.9693	High Similarity	NPC105095
0.9693	High Similarity	NPC44328
0.9693	High Similarity	NPC79056
0.9693	High Similarity	NPC52353
0.9693	High Similarity	NPC474434
0.9693	High Similarity	NPC21190
0.9693	High Similarity	NPC177731
0.9691	High Similarity	NPC93099
0.9634	High Similarity	NPC3583
0.9634	High Similarity	NPC259152
0.9632	High Similarity	NPC183036
0.9632	High Similarity	NPC105283
0.9632	High Similarity	NPC472381
0.9632	High Similarity	NPC293629
0.9632	High Similarity	NPC471457
0.9632	High Similarity	NPC472383
0.9632	High Similarity	NPC43587
0.9632	High Similarity	NPC170675
0.9632	High Similarity	NPC112755
0.9581	High Similarity	NPC241423
0.9581	High Similarity	NPC473682
0.9581	High Similarity	NPC473571
0.9581	High Similarity	NPC470443
0.9581	High Similarity	NPC126784
0.9581	High Similarity	NPC470444
0.9581	High Similarity	NPC110941
0.9578	High Similarity	NPC169733
0.9573	High Similarity	NPC34287
0.9573	High Similarity	NPC471416
0.9573	High Similarity	NPC44558
0.9527	High Similarity	NPC148710
0.9521	High Similarity	NPC475261
0.9518	High Similarity	NPC198199
0.9515	High Similarity	NPC475155
0.9515	High Similarity	NPC205076
0.9515	High Similarity	NPC48773
0.9515	High Similarity	NPC307518
0.9515	High Similarity	NPC472386
0.9515	High Similarity	NPC180918
0.9512	High Similarity	NPC186807
0.9512	High Similarity	NPC93337
0.9512	High Similarity	NPC195257
0.9512	High Similarity	NPC226294
0.9512	High Similarity	NPC469931
0.9512	High Similarity	NPC86008
0.9512	High Similarity	NPC45638
0.9512	High Similarity	NPC229687
0.9512	High Similarity	NPC201292
0.9512	High Similarity	NPC61791
0.9512	High Similarity	NPC58053
0.9512	High Similarity	NPC209296
0.9512	High Similarity	NPC105025
0.9512	High Similarity	NPC475942
0.9509	High Similarity	NPC236934
0.9509	High Similarity	NPC70441
0.9509	High Similarity	NPC5778
0.9467	High Similarity	NPC470449
0.9467	High Similarity	NPC470447
0.9467	High Similarity	NPC470446
0.9467	High Similarity	NPC470445
0.9467	High Similarity	NPC473072
0.9464	High Similarity	NPC473895
0.9461	High Similarity	NPC65563
0.9461	High Similarity	NPC8573
0.9461	High Similarity	NPC257714
0.9461	High Similarity	NPC255799
0.9461	High Similarity	NPC470949
0.9458	High Similarity	NPC208668
0.9455	High Similarity	NPC199079
0.9455	High Similarity	NPC224462
0.9455	High Similarity	NPC51326
0.9455	High Similarity	NPC231194
0.9455	High Similarity	NPC105511
0.9455	High Similarity	NPC210808
0.9451	High Similarity	NPC45400
0.9451	High Similarity	NPC146792
0.9451	High Similarity	NPC45618
0.9451	High Similarity	NPC58716
0.9412	High Similarity	NPC470455
0.9412	High Similarity	NPC470451
0.9408	High Similarity	NPC473071
0.9408	High Similarity	NPC473073
0.9405	High Similarity	NPC476619
0.9405	High Similarity	NPC251417
0.9405	High Similarity	NPC476622
0.9405	High Similarity	NPC89052
0.9405	High Similarity	NPC476621
0.9405	High Similarity	NPC476623
0.9405	High Similarity	NPC120952
0.9405	High Similarity	NPC476618
0.9405	High Similarity	NPC476620
0.9405	High Similarity	NPC472387
0.9401	High Similarity	NPC476472
0.9401	High Similarity	NPC16194
0.9401	High Similarity	NPC294815
0.9401	High Similarity	NPC473327
0.9401	High Similarity	NPC19108
0.9401	High Similarity	NPC220173
0.9398	High Similarity	NPC172807
0.9398	High Similarity	NPC9002
0.9398	High Similarity	NPC257011
0.9398	High Similarity	NPC254540
0.9398	High Similarity	NPC256760
0.9398	High Similarity	NPC288152
0.9398	High Similarity	NPC261254
0.9398	High Similarity	NPC476405
0.9398	High Similarity	NPC211594
0.9398	High Similarity	NPC137871
0.9398	High Similarity	NPC117260
0.939	High Similarity	NPC115674
0.939	High Similarity	NPC210073
0.939	High Similarity	NPC181616
0.939	High Similarity	NPC8856
0.939	High Similarity	NPC99957
0.9387	High Similarity	NPC29830
0.936	High Similarity	NPC473618
0.9349	High Similarity	NPC192539
0.9345	High Similarity	NPC472382
0.9345	High Similarity	NPC219043
0.9345	High Similarity	NPC48984
0.9345	High Similarity	NPC14187
0.9345	High Similarity	NPC268533
0.9345	High Similarity	NPC202908
0.9345	High Similarity	NPC122467
0.9345	High Similarity	NPC292019
0.9345	High Similarity	NPC472380
0.9345	High Similarity	NPC472384
0.9341	High Similarity	NPC21666
0.9341	High Similarity	NPC25724
0.9341	High Similarity	NPC42773
0.9341	High Similarity	NPC45522
0.9341	High Similarity	NPC169977
0.9341	High Similarity	NPC24043
0.9341	High Similarity	NPC101026
0.9337	High Similarity	NPC285197
0.9337	High Similarity	NPC150767
0.9337	High Similarity	NPC218488
0.9337	High Similarity	NPC245014
0.9337	High Similarity	NPC84265
0.9337	High Similarity	NPC282987
0.9337	High Similarity	NPC78734
0.9337	High Similarity	NPC67105
0.9333	High Similarity	NPC135345
0.9333	High Similarity	NPC477502
0.9333	High Similarity	NPC229729
0.9329	High Similarity	NPC475366
0.9329	High Similarity	NPC311830
0.9329	High Similarity	NPC165720
0.9329	High Similarity	NPC475497
0.9329	High Similarity	NPC15358
0.9329	High Similarity	NPC22832
0.9329	High Similarity	NPC284277
0.9325	High Similarity	NPC300537
0.9325	High Similarity	NPC127782
0.9302	High Similarity	NPC179947
0.929	High Similarity	NPC168584
0.929	High Similarity	NPC173837
0.929	High Similarity	NPC241196
0.9286	High Similarity	NPC477848
0.9286	High Similarity	NPC472607
0.9281	High Similarity	NPC33054
0.9281	High Similarity	NPC155877
0.9281	High Similarity	NPC203259
0.9281	High Similarity	NPC471748
0.9281	High Similarity	NPC134532
0.9281	High Similarity	NPC60735
0.9281	High Similarity	NPC176740
0.9281	High Similarity	NPC26230
0.9281	High Similarity	NPC471725
0.9277	High Similarity	NPC270578
0.9277	High Similarity	NPC227508
0.9277	High Similarity	NPC52382
0.9268	High Similarity	NPC127415
0.9268	High Similarity	NPC270335
0.9268	High Similarity	NPC94777
0.9268	High Similarity	NPC309025
0.9268	High Similarity	NPC222936
0.9268	High Similarity	NPC284960
0.9268	High Similarity	NPC88043
0.9268	High Similarity	NPC243930
0.9268	High Similarity	NPC191306
0.9268	High Similarity	NPC88023
0.9268	High Similarity	NPC19709
0.924	High Similarity	NPC473883
0.9231	High Similarity	NPC211532
0.9231	High Similarity	NPC471669

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC142996 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	923
0.2-0.3	1902
0.3-0.4	2688
0.4-0.5	1831
0.5-0.6	936
0.6-0.7	379
0.7-0.8	116
0.8-0.85	21
0.85-0.9	8
0.9-0.95	5
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9693	High Similarity	NPD7074	Phase 3
0.9573	High Similarity	NPD7472	Approved
0.9512	High Similarity	NPD7054	Approved
0.9341	High Similarity	NPD7251	Discontinued
0.9286	High Similarity	NPD7808	Phase 3
0.9281	High Similarity	NPD6797	Phase 2
0.9172	High Similarity	NPD4338	Clinical (unspecified phase)
0.9102	High Similarity	NPD3818	Discontinued
0.8982	High Similarity	NPD6168	Clinical (unspecified phase)
0.8982	High Similarity	NPD6167	Clinical (unspecified phase)
0.8982	High Similarity	NPD6166	Phase 2
0.8848	High Similarity	NPD4381	Clinical (unspecified phase)
0.8834	High Similarity	NPD1934	Approved
0.8824	High Similarity	NPD7804	Clinical (unspecified phase)
0.878	High Similarity	NPD2801	Approved
0.8667	High Similarity	NPD2393	Clinical (unspecified phase)
0.8452	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8412	Intermediate Similarity	NPD5494	Approved
0.84	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8343	Intermediate Similarity	NPD3882	Suspended
0.8284	Intermediate Similarity	NPD3817	Phase 2
0.8263	Intermediate Similarity	NPD4380	Phase 2
0.8249	Intermediate Similarity	NPD6559	Discontinued
0.8232	Intermediate Similarity	NPD1511	Approved
0.8187	Intermediate Similarity	NPD7075	Discontinued
0.8142	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD1512	Approved
0.8125	Intermediate Similarity	NPD7228	Approved
0.8118	Intermediate Similarity	NPD1465	Phase 2
0.8079	Intermediate Similarity	NPD5844	Phase 1
0.807	Intermediate Similarity	NPD5402	Approved
0.8056	Intermediate Similarity	NPD8313	Approved
0.8056	Intermediate Similarity	NPD8312	Approved
0.8046	Intermediate Similarity	NPD6959	Discontinued
0.8036	Intermediate Similarity	NPD1653	Approved
0.8033	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7966	Intermediate Similarity	NPD7473	Discontinued
0.7965	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7953	Intermediate Similarity	NPD6801	Discontinued
0.7927	Intermediate Similarity	NPD1549	Phase 2
0.7907	Intermediate Similarity	NPD7819	Suspended
0.7898	Intermediate Similarity	NPD6232	Discontinued
0.7857	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7845	Intermediate Similarity	NPD7685	Pre-registration
0.7821	Intermediate Similarity	NPD3751	Discontinued
0.7806	Intermediate Similarity	NPD7783	Phase 2
0.7806	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7797	Intermediate Similarity	NPD3787	Discontinued
0.7795	Intermediate Similarity	NPD8151	Discontinued
0.7791	Intermediate Similarity	NPD7411	Suspended
0.7772	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7749	Intermediate Similarity	NPD6781	Approved
0.7749	Intermediate Similarity	NPD6780	Approved
0.7749	Intermediate Similarity	NPD6782	Approved
0.7749	Intermediate Similarity	NPD6776	Approved
0.7749	Intermediate Similarity	NPD6778	Approved
0.7749	Intermediate Similarity	NPD6777	Approved
0.7749	Intermediate Similarity	NPD6779	Approved
0.7747	Intermediate Similarity	NPD7240	Approved
0.774	Intermediate Similarity	NPD7199	Phase 2
0.7727	Intermediate Similarity	NPD6234	Discontinued
0.772	Intermediate Similarity	NPD7435	Discontinued
0.772	Intermediate Similarity	NPD7697	Approved
0.772	Intermediate Similarity	NPD7698	Approved
0.772	Intermediate Similarity	NPD7696	Phase 3
0.7701	Intermediate Similarity	NPD8455	Phase 2
0.7697	Intermediate Similarity	NPD2796	Approved
0.7692	Intermediate Similarity	NPD6799	Approved
0.7661	Intermediate Similarity	NPD5403	Approved
0.7653	Intermediate Similarity	NPD7701	Phase 2
0.7651	Intermediate Similarity	NPD7266	Discontinued
0.7647	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7644	Intermediate Similarity	NPD37	Approved
0.7636	Intermediate Similarity	NPD1510	Phase 2
0.7614	Intermediate Similarity	NPD4967	Phase 2
0.7614	Intermediate Similarity	NPD4965	Approved
0.7614	Intermediate Similarity	NPD4966	Approved
0.7611	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD1613	Approved
0.7607	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD7870	Phase 2
0.759	Intermediate Similarity	NPD7871	Phase 2
0.7577	Intermediate Similarity	NPD6823	Phase 2
0.7556	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD7699	Phase 2
0.7552	Intermediate Similarity	NPD7700	Phase 2
0.7544	Intermediate Similarity	NPD5401	Approved
0.7542	Intermediate Similarity	NPD1247	Approved
0.7529	Intermediate Similarity	NPD6599	Discontinued
0.7513	Intermediate Similarity	NPD7584	Approved
0.75	Intermediate Similarity	NPD1240	Approved
0.75	Intermediate Similarity	NPD943	Approved
0.7487	Intermediate Similarity	NPD7874	Approved
0.7487	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD6534	Approved
0.7487	Intermediate Similarity	NPD6535	Approved
0.7485	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7459	Intermediate Similarity	NPD3926	Phase 2
0.745	Intermediate Similarity	NPD7801	Approved
0.7423	Intermediate Similarity	NPD3027	Phase 3
0.7416	Intermediate Similarity	NPD7768	Phase 2
0.7412	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD1607	Approved
0.7381	Intermediate Similarity	NPD2935	Discontinued
0.7374	Intermediate Similarity	NPD3749	Approved
0.7368	Intermediate Similarity	NPD6190	Approved
0.7362	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD230	Phase 1
0.7349	Intermediate Similarity	NPD1933	Approved
0.7333	Intermediate Similarity	NPD919	Approved
0.7333	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7323	Intermediate Similarity	NPD8320	Phase 1
0.7323	Intermediate Similarity	NPD8319	Approved
0.731	Intermediate Similarity	NPD3750	Approved
0.731	Intermediate Similarity	NPD4628	Phase 3
0.7301	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7680	Approved
0.7263	Intermediate Similarity	NPD8434	Phase 2
0.7263	Intermediate Similarity	NPD8150	Discontinued
0.7254	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD6212	Phase 3
0.7254	Intermediate Similarity	NPD6213	Phase 3
0.7251	Intermediate Similarity	NPD2800	Approved
0.7246	Intermediate Similarity	NPD447	Suspended
0.7241	Intermediate Similarity	NPD2532	Approved
0.7241	Intermediate Similarity	NPD2533	Approved
0.7241	Intermediate Similarity	NPD2534	Approved
0.7204	Intermediate Similarity	NPD7286	Phase 2
0.7176	Intermediate Similarity	NPD1551	Phase 2
0.7175	Intermediate Similarity	NPD7458	Discontinued
0.7159	Intermediate Similarity	NPD920	Approved
0.7151	Intermediate Similarity	NPD6844	Discontinued
0.7151	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD6674	Discontinued
0.7143	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7129	Intermediate Similarity	NPD7585	Approved
0.7129	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD5953	Discontinued
0.7101	Intermediate Similarity	NPD6651	Approved
0.7079	Intermediate Similarity	NPD3226	Approved
0.7079	Intermediate Similarity	NPD7583	Approved
0.7076	Intermediate Similarity	NPD6100	Approved
0.7076	Intermediate Similarity	NPD6099	Approved
0.7045	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD3748	Approved
0.6989	Remote Similarity	NPD7390	Discontinued
0.6988	Remote Similarity	NPD9494	Approved
0.6981	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD5353	Approved
0.6963	Remote Similarity	NPD8059	Phase 3
0.6963	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD4360	Phase 2
0.6954	Remote Similarity	NPD4363	Phase 3
0.6949	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD6832	Phase 2
0.6946	Remote Similarity	NPD4908	Phase 1
0.6946	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD2346	Discontinued
0.6936	Remote Similarity	NPD2344	Approved
0.6933	Remote Similarity	NPD1091	Approved
0.6919	Remote Similarity	NPD7033	Discontinued
0.6919	Remote Similarity	NPD2799	Discontinued
0.6914	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD5242	Approved
0.6891	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD8127	Discontinued
0.6881	Remote Similarity	NPD5006	Approved
0.6881	Remote Similarity	NPD5005	Approved
0.6875	Remote Similarity	NPD7549	Discontinued
0.6872	Remote Similarity	NPD6842	Approved
0.6872	Remote Similarity	NPD6841	Approved
0.6872	Remote Similarity	NPD6843	Phase 3
0.6864	Remote Similarity	NPD2313	Discontinued
0.6864	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.686	Remote Similarity	NPD7097	Phase 1
0.6857	Remote Similarity	NPD1243	Approved
0.6854	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD5710	Approved
0.6845	Remote Similarity	NPD5711	Approved
0.6842	Remote Similarity	NPD7930	Approved
0.6836	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD2798	Approved
0.6824	Remote Similarity	NPD6233	Phase 2
0.6821	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD6386	Approved
0.6813	Remote Similarity	NPD6385	Approved
0.6796	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD2861	Phase 2

Structure

NPC142996 OpenBabel07101719132D 43 47 0 0 1 0 0 0 0 0999 V2000 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 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 6.0622 2.5000 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 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 0.0000 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 -5.1962 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 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 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 2 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 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 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 1 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 2 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 4.3301 2.5000 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 4.3301 -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 1 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 5.1962 4.0000 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 -6.0622 -0.5000 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 2.5981 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 -4.3301 -1.5000 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 3.4641 -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 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -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 36 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 23 2 0 0 0 0 9 28 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 6 0 0 0 11 15 2 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 13 24 2 0 0 0 0 13 36 1 0 0 0 0 14 8 1 1 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 25 2 0 0 0 0 17 21 1 0 0 0 0 17 30 1 1 0 0 0 18 20 1 0 0 0 0 18 31 1 6 0 0 0 19 32 2 0 0 0 0 20 22 1 0 0 0 0 20 33 1 1 0 0 0 21 26 1 0 0 0 0 21 34 1 6 0 0 0 22 27 1 0 0 0 0 22 35 1 6 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 41 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 1 0 0 0 27 42 1 1 0 0 0 27 43 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71747857
ChEMBL	CHEMBL2409387
ZINC

Physicochemical Properties

Molecular Weight:	612.17
ALogP:	-4.477
MLogP:	2.67
XLogP:	-2.157
# Rotatable Bonds:	18
Polar Surface Area:	232.52
# H-Bond Aceptor:	10
# H-Bond Donor:	7
# Rings:	5
# Heavy Atoms:	43

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