NPASS Natural Product

Natural Product: NPC135599

Natural Product ID:	NPC135599
Common Name:	Myricitrin
IUPAC Name:	5,7-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Synonyms:	Myricitrin
Molecular Formula:	C21H20O12
Standard InCHIKey:	DCYOADKBABEMIQ-FHAIKQJESA-N
Standard InCHI:	InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21+/m1/s1
Canonical SMILES:	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(O)c(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	Reference
NPO11713	Hypericum scabrum	Species	Hypericaceae	Eukaryota		Uzbekistan	PMID[15568778]
NPO31026	Myrica rubra	Species	Myricaceae	Eukaryota	barks		PMID[23066712]
NPO5755.1	Bauhinia glauca	Under-species	NA	NA			PMID[26096681]
NPO12467	Cephalanthus occidentalis	Species	Rubiaceae	Eukaryota			TCMID*
NPO12529	Phedimus aizoon	Species	Crassulaceae	Eukaryota			TCMID*

Biological Activity

Activity Type	# Activity
ED50	1
IC50	3
Others	10

Activity Type	# Activity
Cell Line	3
Individual Protein	2
Organism	1
Others	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		ID50	=	10.05	nM	1378087
NPT2	Others	Unspecified		ID50	=	9.69	nM	1378087
NPT1579	Organism	Heliothis virescens	Heliothis virescens	ED50	=	0.11	%	10.1021/np50025a011
NPT2	Others	Unspecified		Activity	=	37.7		8882428
NPT81	Cell Line	A549	Homo sapiens	IC50	>	20000	ug/ml	15568778
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	11200	ug/ml	15568778
NPT81	Cell Line	A549	Homo sapiens	Inhibition	=	13	%	15568778
NPT2	Others	Unspecified		ID50	>	500	ug/ml	2607357
NPT2	Others	Unspecified		Activity	=	0.89	MU	19944611
NPT2	Others	Unspecified		Inhibition	=	20	%	22578462
NPT2	Others	Unspecified		Activity	=	13198	umolequiv/g	23066712
NPT2	Others	Unspecified		IC50	=	127.5	ug/ml	23066712
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	20.85	%	23062825
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	-2.1	%	23062825

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 NPC135599 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	311
0.1-0.2	1255
0.2-0.3	2687
0.3-0.4	6081
0.4-0.5	6466
0.5-0.6	3285
0.6-0.7	3406
0.7-0.8	4270
0.8-0.85	1614
0.85-0.9	923
0.9-0.95	424
0.95-1	167

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC277174
1.0	High Similarity	NPC73855
1.0	High Similarity	NPC113968
1.0	High Similarity	NPC328940
0.9936	High Similarity	NPC127546
0.9936	High Similarity	NPC52550
0.9936	High Similarity	NPC19388
0.9936	High Similarity	NPC325555
0.9936	High Similarity	NPC226304
0.9936	High Similarity	NPC223424
0.9936	High Similarity	NPC265530
0.9936	High Similarity	NPC84362
0.9936	High Similarity	NPC173637
0.9936	High Similarity	NPC240431
0.9936	High Similarity	NPC317489
0.9936	High Similarity	NPC55786
0.9873	High Similarity	NPC145038
0.9873	High Similarity	NPC88789
0.9873	High Similarity	NPC219904
0.9873	High Similarity	NPC118284
0.9873	High Similarity	NPC120099
0.9873	High Similarity	NPC56077
0.9873	High Similarity	NPC253662
0.9873	High Similarity	NPC203050
0.9873	High Similarity	NPC223747
0.9873	High Similarity	NPC276222
0.9873	High Similarity	NPC308404
0.9873	High Similarity	NPC274618
0.9873	High Similarity	NPC179950
0.9873	High Similarity	NPC281131
0.9873	High Similarity	NPC225434
0.9811	High Similarity	NPC95866
0.9811	High Similarity	NPC244776
0.9811	High Similarity	NPC206123
0.9811	High Similarity	NPC116864
0.9809	High Similarity	NPC277205
0.9808	High Similarity	NPC473043
0.975	High Similarity	NPC471748
0.975	High Similarity	NPC203259
0.975	High Similarity	NPC176740
0.975	High Similarity	NPC190003
0.975	High Similarity	NPC471725
0.975	High Similarity	NPC153755
0.975	High Similarity	NPC175107
0.975	High Similarity	NPC33054
0.975	High Similarity	NPC245452
0.975	High Similarity	NPC155877
0.975	High Similarity	NPC134532
0.9748	High Similarity	NPC52382
0.9748	High Similarity	NPC227508
0.9748	High Similarity	NPC138927
0.9748	High Similarity	NPC270578
0.9747	High Similarity	NPC197285
0.9747	High Similarity	NPC21100
0.9745	High Similarity	NPC222936
0.9745	High Similarity	NPC19709
0.9745	High Similarity	NPC284960
0.9689	High Similarity	NPC101026
0.9689	High Similarity	NPC24043
0.9689	High Similarity	NPC4390
0.9689	High Similarity	NPC21666
0.9689	High Similarity	NPC42773
0.9689	High Similarity	NPC45522
0.9689	High Similarity	NPC169977
0.9688	High Similarity	NPC67105
0.9688	High Similarity	NPC259896
0.9688	High Similarity	NPC235260
0.9688	High Similarity	NPC156869
0.9688	High Similarity	NPC155763
0.9688	High Similarity	NPC20505
0.9688	High Similarity	NPC255157
0.9688	High Similarity	NPC254855
0.9688	High Similarity	NPC136042
0.9688	High Similarity	NPC29958
0.9688	High Similarity	NPC67326
0.9686	High Similarity	NPC92565
0.9686	High Similarity	NPC275454
0.9686	High Similarity	NPC160156
0.9684	High Similarity	NPC311830
0.9684	High Similarity	NPC34531
0.9684	High Similarity	NPC22832
0.9682	High Similarity	NPC189142
0.9682	High Similarity	NPC77660
0.963	High Similarity	NPC294815
0.963	High Similarity	NPC473327
0.963	High Similarity	NPC19108
0.963	High Similarity	NPC220173
0.963	High Similarity	NPC476472
0.963	High Similarity	NPC294629
0.963	High Similarity	NPC16194
0.9627	High Similarity	NPC26230
0.9627	High Similarity	NPC60735
0.9627	High Similarity	NPC476405
0.9627	High Similarity	NPC117260
0.9625	High Similarity	NPC476771
0.9623	High Similarity	NPC210073
0.9623	High Similarity	NPC115674
0.9623	High Similarity	NPC255615
0.9623	High Similarity	NPC67037
0.962	High Similarity	NPC168822
0.962	High Similarity	NPC243930
0.962	High Similarity	NPC270335
0.962	High Similarity	NPC309025
0.962	High Similarity	NPC191306
0.962	High Similarity	NPC88023
0.9571	High Similarity	NPC470949
0.9571	High Similarity	NPC198324
0.9571	High Similarity	NPC202908
0.9571	High Similarity	NPC122467
0.9571	High Similarity	NPC292019
0.9571	High Similarity	NPC65563
0.9571	High Similarity	NPC89127
0.9571	High Similarity	NPC472385
0.9571	High Similarity	NPC14187
0.9571	High Similarity	NPC471669
0.9565	High Similarity	NPC245014
0.9565	High Similarity	NPC285197
0.9565	High Similarity	NPC84265
0.9565	High Similarity	NPC282987
0.9563	High Similarity	NPC149244
0.9563	High Similarity	NPC229729
0.9563	High Similarity	NPC48640
0.9557	High Similarity	NPC300537
0.9557	High Similarity	NPC127782
0.9554	High Similarity	NPC110349
0.9512	High Similarity	NPC258044
0.9512	High Similarity	NPC217520
0.9512	High Similarity	NPC217387
0.9512	High Similarity	NPC196127
0.9512	High Similarity	NPC251417
0.9512	High Similarity	NPC293626
0.9512	High Similarity	NPC267680
0.9512	High Similarity	NPC139571
0.9512	High Similarity	NPC35167
0.9512	High Similarity	NPC168584
0.9512	High Similarity	NPC89052
0.9512	High Similarity	NPC173837
0.9509	High Similarity	NPC49344
0.9509	High Similarity	NPC210094
0.9509	High Similarity	NPC43211
0.9509	High Similarity	NPC34267
0.9509	High Similarity	NPC214621
0.9509	High Similarity	NPC101191
0.9509	High Similarity	NPC264735
0.9509	High Similarity	NPC253685
0.9509	High Similarity	NPC477848
0.9509	High Similarity	NPC115760
0.9509	High Similarity	NPC237435
0.9509	High Similarity	NPC135277
0.9509	High Similarity	NPC223426
0.9509	High Similarity	NPC81042
0.9506	High Similarity	NPC476772
0.9503	High Similarity	NPC45638
0.9503	High Similarity	NPC475942
0.9503	High Similarity	NPC201292
0.9503	High Similarity	NPC58053
0.9503	High Similarity	NPC105025
0.9503	High Similarity	NPC209296
0.9503	High Similarity	NPC186807
0.9503	High Similarity	NPC93337
0.9503	High Similarity	NPC195257
0.9503	High Similarity	NPC226294
0.9503	High Similarity	NPC469931
0.95	High Similarity	NPC254306
0.95	High Similarity	NPC5778
0.95	High Similarity	NPC8856
0.95	High Similarity	NPC236934
0.9497	High Similarity	NPC29830
0.9494	High Similarity	NPC182045
0.949	High Similarity	NPC41121
0.949	High Similarity	NPC472459
0.949	High Similarity	NPC320283
0.949	High Similarity	NPC111929
0.9487	High Similarity	NPC261866
0.9455	High Similarity	NPC470443
0.9455	High Similarity	NPC470444
0.9455	High Similarity	NPC110941
0.9455	High Similarity	NPC241423
0.9455	High Similarity	NPC473571
0.9455	High Similarity	NPC192539
0.9455	High Similarity	NPC473682
0.9455	High Similarity	NPC126784
0.9451	High Similarity	NPC473862
0.9451	High Similarity	NPC144097
0.9451	High Similarity	NPC233994
0.9451	High Similarity	NPC48984
0.9451	High Similarity	NPC211532
0.9451	High Similarity	NPC61904
0.9451	High Similarity	NPC8573
0.9451	High Similarity	NPC219043
0.9451	High Similarity	NPC169733
0.9444	High Similarity	NPC150767
0.9444	High Similarity	NPC224462
0.9444	High Similarity	NPC231194
0.9444	High Similarity	NPC72249
0.9444	High Similarity	NPC78734
0.9444	High Similarity	NPC51326
0.9441	High Similarity	NPC146792
0.9441	High Similarity	NPC477502
0.9441	High Similarity	NPC58716

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC135599 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	327
0.1-0.2	870
0.2-0.3	1854
0.3-0.4	2647
0.4-0.5	1861
0.5-0.6	1013
0.6-0.7	412
0.7-0.8	134
0.8-0.85	20
0.85-0.9	10
0.9-0.95	8
0.95-1	5

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.975	High Similarity	NPD6797	Phase 2
0.9689	High Similarity	NPD7251	Discontinued
0.9509	High Similarity	NPD7808	Phase 3
0.9509	High Similarity	NPD4338	Clinical (unspecified phase)
0.9503	High Similarity	NPD7054	Approved
0.9444	High Similarity	NPD7472	Approved
0.9325	High Similarity	NPD7074	Phase 3
0.9202	High Similarity	NPD3818	Discontinued
0.9182	High Similarity	NPD4381	Clinical (unspecified phase)
0.9146	High Similarity	NPD7804	Clinical (unspecified phase)
0.908	High Similarity	NPD6167	Clinical (unspecified phase)
0.908	High Similarity	NPD6166	Phase 2
0.908	High Similarity	NPD6168	Clinical (unspecified phase)
0.8938	High Similarity	NPD3817	Phase 2
0.8931	High Similarity	NPD1934	Approved
0.8875	High Similarity	NPD2393	Clinical (unspecified phase)
0.879	High Similarity	NPD1512	Approved
0.8765	High Similarity	NPD3882	Suspended
0.8758	High Similarity	NPD2801	Approved
0.8662	High Similarity	NPD1511	Approved
0.865	High Similarity	NPD4868	Clinical (unspecified phase)
0.8598	High Similarity	NPD7075	Discontinued
0.8571	High Similarity	NPD4380	Phase 2
0.848	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD5402	Approved
0.8466	Intermediate Similarity	NPD6801	Discontinued
0.843	Intermediate Similarity	NPD6559	Discontinued
0.8415	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8385	Intermediate Similarity	NPD5403	Approved
0.8375	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD6799	Approved
0.8261	Intermediate Similarity	NPD5401	Approved
0.8165	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8165	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8113	Intermediate Similarity	NPD1549	Phase 2
0.8111	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.811	Intermediate Similarity	NPD1653	Approved
0.8092	Intermediate Similarity	NPD3751	Discontinued
0.807	Intermediate Similarity	NPD3787	Discontinued
0.8059	Intermediate Similarity	NPD5494	Approved
0.8036	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6599	Discontinued
0.8012	Intermediate Similarity	NPD6959	Discontinued
0.7987	Intermediate Similarity	NPD2796	Approved
0.7976	Intermediate Similarity	NPD7819	Suspended
0.7976	Intermediate Similarity	NPD1465	Phase 2
0.7964	Intermediate Similarity	NPD7411	Suspended
0.7943	Intermediate Similarity	NPD5844	Phase 1
0.7927	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD1510	Phase 2
0.7919	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD7685	Pre-registration
0.7886	Intermediate Similarity	NPD7228	Approved
0.7861	Intermediate Similarity	NPD6232	Discontinued
0.7831	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD7473	Discontinued
0.7803	Intermediate Similarity	NPD7199	Phase 2
0.7791	Intermediate Similarity	NPD6234	Discontinued
0.7791	Intermediate Similarity	NPD919	Approved
0.7785	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD1613	Approved
0.7778	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD6190	Approved
0.7735	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD8313	Approved
0.7722	Intermediate Similarity	NPD8312	Approved
0.7716	Intermediate Similarity	NPD7266	Discontinued
0.7713	Intermediate Similarity	NPD6780	Approved
0.7713	Intermediate Similarity	NPD6781	Approved
0.7713	Intermediate Similarity	NPD6782	Approved
0.7713	Intermediate Similarity	NPD6777	Approved
0.7713	Intermediate Similarity	NPD6776	Approved
0.7713	Intermediate Similarity	NPD6778	Approved
0.7713	Intermediate Similarity	NPD6779	Approved
0.7706	Intermediate Similarity	NPD37	Approved
0.7701	Intermediate Similarity	NPD1247	Approved
0.7684	Intermediate Similarity	NPD7435	Discontinued
0.7683	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD4967	Phase 2
0.7674	Intermediate Similarity	NPD4966	Approved
0.7674	Intermediate Similarity	NPD4965	Approved
0.7673	Intermediate Similarity	NPD1240	Approved
0.767	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7656	Intermediate Similarity	NPD7584	Approved
0.7625	Intermediate Similarity	NPD230	Phase 1
0.7614	Intermediate Similarity	NPD3926	Phase 2
0.7609	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD1607	Approved
0.7577	Intermediate Similarity	NPD8151	Discontinued
0.7576	Intermediate Similarity	NPD3750	Approved
0.7562	Intermediate Similarity	NPD943	Approved
0.7553	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD1933	Approved
0.75	Intermediate Similarity	NPD7696	Phase 3
0.75	Intermediate Similarity	NPD7697	Approved
0.75	Intermediate Similarity	NPD7698	Approved
0.7484	Intermediate Similarity	NPD3027	Phase 3
0.7471	Intermediate Similarity	NPD7768	Phase 2
0.747	Intermediate Similarity	NPD4628	Phase 3
0.7461	Intermediate Similarity	NPD7870	Phase 2
0.7461	Intermediate Similarity	NPD7871	Phase 2
0.7457	Intermediate Similarity	NPD8455	Phase 2
0.7449	Intermediate Similarity	NPD7874	Approved
0.7449	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD6534	Approved
0.7447	Intermediate Similarity	NPD6535	Approved
0.7439	Intermediate Similarity	NPD1551	Phase 2
0.7438	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD7701	Phase 2
0.7429	Intermediate Similarity	NPD3749	Approved
0.7418	Intermediate Similarity	NPD7240	Approved
0.7396	Intermediate Similarity	NPD2533	Approved
0.7396	Intermediate Similarity	NPD2532	Approved
0.7396	Intermediate Similarity	NPD2534	Approved
0.7378	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2935	Discontinued
0.733	Intermediate Similarity	NPD7699	Phase 2
0.733	Intermediate Similarity	NPD7700	Phase 2
0.7323	Intermediate Similarity	NPD7783	Phase 2
0.7323	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7323	Intermediate Similarity	NPD7801	Approved
0.7305	Intermediate Similarity	NPD2800	Approved
0.7305	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD447	Suspended
0.7282	Intermediate Similarity	NPD8319	Approved
0.7282	Intermediate Similarity	NPD8320	Phase 1
0.7278	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3748	Approved
0.7268	Intermediate Similarity	NPD6823	Phase 2
0.7259	Intermediate Similarity	NPD7585	Approved
0.7229	Intermediate Similarity	NPD6099	Approved
0.7229	Intermediate Similarity	NPD6100	Approved
0.7222	Intermediate Similarity	NPD6798	Discontinued
0.7219	Intermediate Similarity	NPD8434	Phase 2
0.7219	Intermediate Similarity	NPD8150	Discontinued
0.7209	Intermediate Similarity	NPD920	Approved
0.7208	Intermediate Similarity	NPD7583	Approved
0.7202	Intermediate Similarity	NPD6674	Discontinued
0.7202	Intermediate Similarity	NPD1243	Approved
0.7197	Intermediate Similarity	NPD1091	Approved
0.7193	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD6233	Phase 2
0.7174	Intermediate Similarity	NPD5953	Discontinued
0.7173	Intermediate Similarity	NPD4363	Phase 3
0.7173	Intermediate Similarity	NPD4360	Phase 2
0.7169	Intermediate Similarity	NPD7033	Discontinued
0.7165	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6651	Approved
0.7135	Intermediate Similarity	NPD7390	Discontinued
0.7126	Intermediate Similarity	NPD3226	Approved
0.7126	Intermediate Similarity	NPD7458	Discontinued
0.7113	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD6844	Discontinued
0.7101	Intermediate Similarity	NPD1652	Phase 2
0.7099	Intermediate Similarity	NPD4908	Phase 1
0.7099	Intermediate Similarity	NPD6832	Phase 2
0.7093	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD6355	Discontinued
0.7087	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD2798	Approved
0.7076	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD7286	Phase 2
0.7059	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD9494	Approved
0.7031	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD6212	Phase 3
0.7031	Intermediate Similarity	NPD6213	Phase 3
0.7022	Intermediate Similarity	NPD5353	Approved
0.7019	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD1203	Approved
0.7012	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD2313	Discontinued
0.7	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD2403	Approved
0.6994	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD5124	Phase 1
0.6988	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD2346	Discontinued
0.6982	Remote Similarity	NPD2344	Approved
0.6981	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD5710	Approved
0.6978	Remote Similarity	NPD5711	Approved
0.697	Remote Similarity	NPD7680	Approved
0.6964	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD2799	Discontinued
0.6943	Remote Similarity	NPD1548	Phase 1
0.6937	Remote Similarity	NPD9269	Phase 2
0.6932	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD4060	Phase 1
0.6919	Remote Similarity	NPD2163	Approved
0.6911	Remote Similarity	NPD6841	Approved
0.6911	Remote Similarity	NPD6842	Approved
0.6911	Remote Similarity	NPD6843	Phase 3
0.6909	Remote Similarity	NPD3268	Approved
0.69	Remote Similarity	NPD7211	Clinical (unspecified phase)

Structure

CID135599 OpenBabel06191715492D 33 36 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 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 3.0000 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 -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 -2.5981 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 -2.5981 -1.5000 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 -1.7321 4.0000 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 1.5000 0.0000 C 0 0 1 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 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 -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 -0.8660 4.5000 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 5.5000 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 2.5981 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 0.0000 0.0000 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 11 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 1 1 1 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 19 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 15 2 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 6 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 2 0 0 0 0 17 18 1 0 0 0 0 17 29 1 1 0 0 0 18 21 1 0 0 0 0 18 30 1 1 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 31 1 0 0 0 0 21 33 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	40491193
ChEMBL	CHEMBL454576
ZINC

Physicochemical Properties

Molecular Weight:	464.10
ALogP:	-4.8524
MLogP:	2.45
XLogP:	-0.185
# Rotatable Bonds:	12
Polar Surface Area:	206.6
# H-Bond Aceptor:	6
# H-Bond Donor:	8
# Rings:	4
# Heavy Atoms:	33

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