NPASS Natural Product

Natural Product: NPC262222

Natural Product ID:	NPC262222
Common Name:	Acacetin-7-O-Beta-D-Glucopyranosyl-(1->2)-3-O-Acetyl-Beta-D-Glucopyranosyl-(1->2)-[Alpha-L-Rhamnopyranosyl-(1->6)]-Beta-D-Glucopyranoside
IUPAC Name:	[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
Synonyms:
Molecular Formula:	C42H54O25
Standard InCHIKey:	MJJUTRXPHCMPMJ-WARTZDEOSA-N
Standard InCHI:	InChI=1S/C42H54O25/c1-14-27(48)31(52)34(55)39(59-14)58-13-25-29(50)33(54)37(41(65-25)61-18-8-19(46)26-20(47)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16)66-42-38(36(60-15(2)45)30(51)24(12-44)64-42)67-40-35(56)32(53)28(49)23(11-43)63-40/h4-10,14,23-25,27-44,46,48-56H,11-13H2,1-3H3/t14-,23+,24+,25+,27-,28+,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40-,41+,42-/m0/s1
Canonical SMILES:	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C)O)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
NPO32535	dracocephalum ruyschiana	Species	Lamiaceae	Eukaryota	Aerial parts	Mongolia		PMID[23356964]

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
NPT1	Others	Radical scavenging activity		IC50	>	200	ug/ml	22769561

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 NPC262222 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	281
0.1-0.2	1180
0.2-0.3	2553
0.3-0.4	5647
0.4-0.5	6627
0.5-0.6	4053
0.6-0.7	4103
0.7-0.8	4212
0.8-0.85	1484
0.85-0.9	461
0.9-0.95	238
0.95-1	50

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC298666
1.0	High Similarity	NPC68592
0.9872	High Similarity	NPC311850
0.9808	High Similarity	NPC298171
0.9808	High Similarity	NPC475382
0.9745	High Similarity	NPC473644
0.9744	High Similarity	NPC101636
0.9684	High Similarity	NPC287889
0.9684	High Similarity	NPC135358
0.9623	High Similarity	NPC142142
0.9623	High Similarity	NPC476470
0.9623	High Similarity	NPC12013
0.9623	High Similarity	NPC256188
0.9623	High Similarity	NPC477613
0.9623	High Similarity	NPC189564
0.9623	High Similarity	NPC64425
0.9623	High Similarity	NPC186816
0.9623	High Similarity	NPC203145
0.9623	High Similarity	NPC221342
0.9623	High Similarity	NPC11432
0.9623	High Similarity	NPC32641
0.9615	High Similarity	NPC138811
0.9615	High Similarity	NPC473634
0.9615	High Similarity	NPC22062
0.9565	High Similarity	NPC138990
0.9565	High Similarity	NPC277532
0.9565	High Similarity	NPC209550
0.9565	High Similarity	NPC175429
0.956	High Similarity	NPC292929
0.956	High Similarity	NPC289667
0.956	High Similarity	NPC76831
0.9557	High Similarity	NPC244875
0.9554	High Similarity	NPC271270
0.9554	High Similarity	NPC473623
0.9554	High Similarity	NPC142860
0.9554	High Similarity	NPC97285
0.9554	High Similarity	NPC246469
0.9551	High Similarity	NPC129827
0.9551	High Similarity	NPC473512
0.9551	High Similarity	NPC65003
0.9551	High Similarity	NPC44931
0.9512	High Similarity	NPC120952
0.9506	High Similarity	NPC9002
0.9506	High Similarity	NPC288152
0.9506	High Similarity	NPC470714
0.9506	High Similarity	NPC470716
0.9506	High Similarity	NPC137871
0.9506	High Similarity	NPC470715
0.9506	High Similarity	NPC257011
0.9506	High Similarity	NPC474522
0.9487	High Similarity	NPC295613
0.9487	High Similarity	NPC473657
0.9451	High Similarity	NPC231787
0.9444	High Similarity	NPC164704
0.9444	High Similarity	NPC210808
0.9444	High Similarity	NPC199079
0.9444	High Similarity	NPC470712
0.9434	High Similarity	NPC190450
0.9434	High Similarity	NPC240306
0.943	High Similarity	NPC136761
0.943	High Similarity	NPC187379
0.9423	High Similarity	NPC27408
0.9423	High Similarity	NPC95090
0.939	High Similarity	NPC198199
0.9379	High Similarity	NPC473278
0.9379	High Similarity	NPC89809
0.9379	High Similarity	NPC260504
0.9375	High Similarity	NPC124155
0.9375	High Similarity	NPC257566
0.9371	High Similarity	NPC116458
0.9371	High Similarity	NPC85707
0.9371	High Similarity	NPC48093
0.9371	High Similarity	NPC477628
0.9371	High Similarity	NPC170052
0.9371	High Similarity	NPC259957
0.9371	High Similarity	NPC297987
0.9371	High Similarity	NPC303913
0.9371	High Similarity	NPC270675
0.9371	High Similarity	NPC249281
0.9371	High Similarity	NPC129217
0.9371	High Similarity	NPC473438
0.9371	High Similarity	NPC476215
0.9371	High Similarity	NPC159579
0.9371	High Similarity	NPC246943
0.9371	High Similarity	NPC265885
0.9371	High Similarity	NPC139320
0.9371	High Similarity	NPC253788
0.9371	High Similarity	NPC195685
0.9371	High Similarity	NPC163242
0.9371	High Similarity	NPC210961
0.9371	High Similarity	NPC215710
0.9371	High Similarity	NPC224530
0.9371	High Similarity	NPC276377
0.9371	High Similarity	NPC135846
0.9371	High Similarity	NPC216496
0.9371	High Similarity	NPC472994
0.9371	High Similarity	NPC64305
0.9371	High Similarity	NPC477629
0.9371	High Similarity	NPC173582
0.9371	High Similarity	NPC181465
0.9363	High Similarity	NPC206378
0.9363	High Similarity	NPC127406
0.9359	High Similarity	NPC143851
0.9359	High Similarity	NPC210003
0.9359	High Similarity	NPC39360
0.9359	High Similarity	NPC83283
0.9359	High Similarity	NPC29763
0.9325	High Similarity	NPC76047
0.9325	High Similarity	NPC188815
0.9317	High Similarity	NPC139060
0.9313	High Similarity	NPC27942
0.9313	High Similarity	NPC44947
0.9313	High Similarity	NPC472876
0.9308	High Similarity	NPC304741
0.9308	High Similarity	NPC470405
0.9308	High Similarity	NPC471079
0.9304	High Similarity	NPC43638
0.9304	High Similarity	NPC108831
0.9304	High Similarity	NPC182634
0.9304	High Similarity	NPC60966
0.9299	High Similarity	NPC97052
0.9299	High Similarity	NPC169248
0.9299	High Similarity	NPC26195
0.9299	High Similarity	NPC39351
0.9299	High Similarity	NPC72649
0.9268	High Similarity	NPC11847
0.9268	High Similarity	NPC217822
0.9268	High Similarity	NPC180918
0.9268	High Similarity	NPC101399
0.9268	High Similarity	NPC221288
0.9264	High Similarity	NPC5319
0.9259	High Similarity	NPC70441
0.9255	High Similarity	NPC80068
0.9255	High Similarity	NPC121703
0.925	High Similarity	NPC473516
0.925	High Similarity	NPC282169
0.925	High Similarity	NPC47923
0.9245	High Similarity	NPC472459
0.9245	High Similarity	NPC104677
0.9245	High Similarity	NPC41121
0.9245	High Similarity	NPC320283
0.9245	High Similarity	NPC43761
0.9245	High Similarity	NPC73511
0.9245	High Similarity	NPC111929
0.9241	High Similarity	NPC323593
0.9241	High Similarity	NPC307938
0.9241	High Similarity	NPC203500
0.9241	High Similarity	NPC170475
0.9236	High Similarity	NPC106625
0.9231	High Similarity	NPC33083
0.9222	High Similarity	NPC192539
0.9217	High Similarity	NPC202908
0.9217	High Similarity	NPC473862
0.9217	High Similarity	NPC89127
0.9217	High Similarity	NPC292019
0.9217	High Similarity	NPC471669
0.9217	High Similarity	NPC48984
0.9217	High Similarity	NPC14187
0.9217	High Similarity	NPC122467
0.9207	High Similarity	NPC92815
0.9207	High Similarity	NPC218161
0.9207	High Similarity	NPC469344
0.9207	High Similarity	NPC280642
0.9207	High Similarity	NPC96605
0.9198	High Similarity	NPC205824
0.9198	High Similarity	NPC85751
0.9198	High Similarity	NPC129264
0.9198	High Similarity	NPC72016
0.9198	High Similarity	NPC19240
0.9187	High Similarity	NPC321478
0.9187	High Similarity	NPC153342
0.9182	High Similarity	NPC161749
0.9182	High Similarity	NPC77672
0.9182	High Similarity	NPC197304
0.9182	High Similarity	NPC313163
0.9182	High Similarity	NPC133671
0.9182	High Similarity	NPC78263
0.9182	High Similarity	NPC135391
0.9182	High Similarity	NPC54802
0.9182	High Similarity	NPC258035
0.9182	High Similarity	NPC156457
0.9182	High Similarity	NPC197896
0.9182	High Similarity	NPC122809
0.9177	High Similarity	NPC99233
0.9172	High Similarity	NPC259767
0.9172	High Similarity	NPC259182
0.9172	High Similarity	NPC88484
0.9172	High Similarity	NPC223860
0.9172	High Similarity	NPC249560
0.9172	High Similarity	NPC121001
0.9172	High Similarity	NPC275977
0.9167	High Similarity	NPC191154
0.9162	High Similarity	NPC89052
0.9162	High Similarity	NPC251417
0.9162	High Similarity	NPC173837
0.9146	High Similarity	NPC86008
0.9146	High Similarity	NPC195257
0.9146	High Similarity	NPC293629
0.9146	High Similarity	NPC209296
0.9146	High Similarity	NPC105283

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC262222 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	298
0.1-0.2	836
0.2-0.3	1735
0.3-0.4	2633
0.4-0.5	2016
0.5-0.6	1126
0.6-0.7	346
0.7-0.8	129
0.8-0.85	30
0.85-0.9	4
0.9-0.95	8
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9264	High Similarity	NPD7804	Clinical (unspecified phase)
0.9207	High Similarity	NPD7472	Approved
0.9182	High Similarity	NPD4381	Clinical (unspecified phase)
0.9157	High Similarity	NPD7808	Phase 3
0.9146	High Similarity	NPD7054	Approved
0.9096	High Similarity	NPD7251	Discontinued
0.9091	High Similarity	NPD7074	Phase 3
0.9036	High Similarity	NPD6797	Phase 2
0.8706	High Similarity	NPD4338	Clinical (unspecified phase)
0.8598	High Similarity	NPD7075	Discontinued
0.8571	High Similarity	NPD4380	Phase 2
0.8521	High Similarity	NPD3818	Discontinued
0.8466	Intermediate Similarity	NPD6801	Discontinued
0.8415	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8402	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8402	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8402	Intermediate Similarity	NPD6166	Phase 2
0.8385	Intermediate Similarity	NPD5403	Approved
0.8324	Intermediate Similarity	NPD6559	Discontinued
0.8313	Intermediate Similarity	NPD6799	Approved
0.8293	Intermediate Similarity	NPD7411	Suspended
0.828	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.828	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8261	Intermediate Similarity	NPD5401	Approved
0.8253	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8253	Intermediate Similarity	NPD3817	Phase 2
0.8242	Intermediate Similarity	NPD1934	Approved
0.8229	Intermediate Similarity	NPD8313	Approved
0.8229	Intermediate Similarity	NPD8312	Approved
0.8228	Intermediate Similarity	NPD1549	Phase 2
0.8193	Intermediate Similarity	NPD7819	Suspended
0.8193	Intermediate Similarity	NPD8455	Phase 2
0.8193	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8161	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8148	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8144	Intermediate Similarity	NPD5402	Approved
0.8111	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8084	Intermediate Similarity	NPD2801	Approved
0.8081	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6599	Discontinued
0.7987	Intermediate Similarity	NPD2796	Approved
0.7975	Intermediate Similarity	NPD1511	Approved
0.7925	Intermediate Similarity	NPD1510	Phase 2
0.7907	Intermediate Similarity	NPD6959	Discontinued
0.7901	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD7768	Phase 2
0.7879	Intermediate Similarity	NPD1512	Approved
0.7865	Intermediate Similarity	NPD7783	Phase 2
0.7865	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD8151	Discontinued
0.7791	Intermediate Similarity	NPD3750	Approved
0.7785	Intermediate Similarity	NPD1240	Approved
0.7778	Intermediate Similarity	NPD3882	Suspended
0.7749	Intermediate Similarity	NPD7584	Approved
0.7742	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD7685	Pre-registration
0.7688	Intermediate Similarity	NPD1607	Approved
0.7684	Intermediate Similarity	NPD7228	Approved
0.7683	Intermediate Similarity	NPD4628	Phase 3
0.7679	Intermediate Similarity	NPD1653	Approved
0.7669	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD1551	Phase 2
0.7644	Intermediate Similarity	NPD5494	Approved
0.764	Intermediate Similarity	NPD5844	Phase 1
0.763	Intermediate Similarity	NPD3749	Approved
0.7627	Intermediate Similarity	NPD7473	Discontinued
0.7622	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7592	Intermediate Similarity	NPD7435	Discontinued
0.7584	Intermediate Similarity	NPD3751	Discontinued
0.7558	Intermediate Similarity	NPD1465	Phase 2
0.7557	Intermediate Similarity	NPD6232	Discontinued
0.7557	Intermediate Similarity	NPD3787	Discontinued
0.7532	Intermediate Similarity	NPD6832	Phase 2
0.7529	Intermediate Similarity	NPD7458	Discontinued
0.7526	Intermediate Similarity	NPD7585	Approved
0.7516	Intermediate Similarity	NPD1933	Approved
0.7515	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7696	Phase 3
0.75	Intermediate Similarity	NPD7266	Discontinued
0.75	Intermediate Similarity	NPD7698	Approved
0.75	Intermediate Similarity	NPD7199	Phase 2
0.75	Intermediate Similarity	NPD7697	Approved
0.7485	Intermediate Similarity	NPD7033	Discontinued
0.7485	Intermediate Similarity	NPD3748	Approved
0.7474	Intermediate Similarity	NPD7583	Approved
0.7472	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7461	Intermediate Similarity	NPD8319	Approved
0.7461	Intermediate Similarity	NPD8320	Phase 1
0.7449	Intermediate Similarity	NPD7874	Approved
0.7449	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD7286	Phase 2
0.7436	Intermediate Similarity	NPD7701	Phase 2
0.7435	Intermediate Similarity	NPD6779	Approved
0.7435	Intermediate Similarity	NPD6780	Approved
0.7435	Intermediate Similarity	NPD6781	Approved
0.7435	Intermediate Similarity	NPD6782	Approved
0.7435	Intermediate Similarity	NPD6776	Approved
0.7435	Intermediate Similarity	NPD6777	Approved
0.7435	Intermediate Similarity	NPD6778	Approved
0.7418	Intermediate Similarity	NPD7240	Approved
0.7412	Intermediate Similarity	NPD920	Approved
0.741	Intermediate Similarity	NPD1652	Phase 2
0.7371	Intermediate Similarity	NPD7871	Phase 2
0.7371	Intermediate Similarity	NPD7870	Phase 2
0.7363	Intermediate Similarity	NPD5953	Discontinued
0.7351	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD1203	Approved
0.7333	Intermediate Similarity	NPD2935	Discontinued
0.733	Intermediate Similarity	NPD7699	Phase 2
0.733	Intermediate Similarity	NPD7700	Phase 2
0.7318	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD8434	Phase 2
0.7308	Intermediate Similarity	NPD1091	Approved
0.7305	Intermediate Similarity	NPD1243	Approved
0.7301	Intermediate Similarity	NPD5124	Phase 1
0.7301	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD37	Approved
0.7294	Intermediate Similarity	NPD2533	Approved
0.7294	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD2534	Approved
0.7294	Intermediate Similarity	NPD2532	Approved
0.7288	Intermediate Similarity	NPD6234	Discontinued
0.7278	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4967	Phase 2
0.7273	Intermediate Similarity	NPD4965	Approved
0.7273	Intermediate Similarity	NPD4966	Approved
0.7268	Intermediate Similarity	NPD6823	Phase 2
0.7256	Intermediate Similarity	NPD6651	Approved
0.7241	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7236	Intermediate Similarity	NPD7801	Approved
0.7235	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD2313	Discontinued
0.7222	Intermediate Similarity	NPD3268	Approved
0.7222	Intermediate Similarity	NPD6798	Discontinued
0.7219	Intermediate Similarity	NPD8150	Discontinued
0.7212	Intermediate Similarity	NPD7097	Phase 1
0.7202	Intermediate Similarity	NPD2800	Approved
0.7197	Intermediate Similarity	NPD422	Phase 1
0.7193	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD919	Approved
0.7189	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD6233	Phase 2
0.7173	Intermediate Similarity	NPD4363	Phase 3
0.7173	Intermediate Similarity	NPD4360	Phase 2
0.7173	Intermediate Similarity	NPD6534	Approved
0.7173	Intermediate Similarity	NPD6535	Approved
0.717	Intermediate Similarity	NPD3225	Approved
0.7169	Intermediate Similarity	NPD2799	Discontinued
0.7152	Intermediate Similarity	NPD9717	Approved
0.7134	Intermediate Similarity	NPD1613	Approved
0.7134	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD3226	Approved
0.7125	Intermediate Similarity	NPD2797	Approved
0.7099	Intermediate Similarity	NPD4908	Phase 1
0.7091	Intermediate Similarity	NPD6355	Discontinued
0.7091	Intermediate Similarity	NPD230	Phase 1
0.7089	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD2798	Approved
0.7059	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD1548	Phase 1
0.7044	Intermediate Similarity	NPD7930	Approved
0.7024	Intermediate Similarity	NPD6100	Approved
0.7024	Intermediate Similarity	NPD6099	Approved
0.7018	Intermediate Similarity	NPD6190	Approved
0.7012	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD6844	Discontinued
0.6988	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD447	Suspended
0.6982	Remote Similarity	NPD2346	Discontinued
0.6982	Remote Similarity	NPD2344	Approved
0.697	Remote Similarity	NPD7680	Approved
0.6964	Remote Similarity	NPD4308	Phase 3
0.6943	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD9545	Approved
0.6943	Remote Similarity	NPD6212	Phase 3
0.6943	Remote Similarity	NPD6213	Phase 3
0.694	Remote Similarity	NPD3926	Phase 2
0.6939	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD7390	Discontinued
0.6932	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD943	Approved
0.6927	Remote Similarity	NPD4288	Approved
0.6923	Remote Similarity	NPD1247	Approved
0.6914	Remote Similarity	NPD3266	Approved
0.6914	Remote Similarity	NPD3267	Approved
0.689	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD5710	Approved
0.6885	Remote Similarity	NPD5711	Approved
0.6875	Remote Similarity	NPD1610	Phase 2
0.6871	Remote Similarity	NPD1019	Discontinued
0.6867	Remote Similarity	NPD4062	Phase 3
0.6854	Remote Similarity	NPD5890	Approved
0.6854	Remote Similarity	NPD5889	Approved
0.6848	Remote Similarity	NPD3027	Phase 3
0.6836	Remote Similarity	NPD8158	Clinical (unspecified phase)

Structure

NPC262222 OpenBabel07101718312D 67 73 0 0 1 0 0 0 0 0999 V2000 -8.6603 0.0000 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 -6.0622 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -8.5000 0.0000 C 0 0 0 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 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -5.5000 0.0000 C 0 0 0 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 0.8660 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 -7.7942 0.5000 0.0000 C 0 0 1 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 -5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -9.0000 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 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 2 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 2 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 2 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 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 -1.7321 -1.0000 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 -6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 2 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 -3.0000 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 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 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 -2.5981 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 -6.9282 3.0000 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 -5.1962 2.0000 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 -5.1962 -10.0000 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 -6.9282 0.0000 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 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 0 3 57 1 0 0 0 0 4 6 1 0 0 0 0 4 16 2 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 9 22 2 0 0 0 0 10 20 1 0 0 0 0 10 21 2 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 58 1 0 0 0 0 14 1 1 1 0 0 0 14 27 1 0 0 0 0 14 59 1 0 0 0 0 15 45 2 0 0 0 0 15 60 1 0 0 0 0 16 21 1 0 0 0 0 17 57 1 0 0 0 0 18 61 1 0 0 0 0 19 26 2 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 47 2 0 0 0 0 21 62 1 0 0 0 0 22 26 1 0 0 0 0 22 62 1 0 0 0 0 23 11 1 6 0 0 0 23 28 1 0 0 0 0 23 63 1 0 0 0 0 24 12 1 6 0 0 0 24 30 1 0 0 0 0 24 64 1 0 0 0 0 25 13 1 6 0 0 0 25 29 1 0 0 0 0 25 65 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 6 0 0 0 28 32 1 0 0 0 0 28 49 1 1 0 0 0 29 33 1 0 0 0 0 29 50 1 1 0 0 0 30 36 1 0 0 0 0 30 51 1 1 0 0 0 31 34 1 0 0 0 0 31 52 1 1 0 0 0 32 35 1 0 0 0 0 32 53 1 6 0 0 0 33 37 1 0 0 0 0 33 54 1 6 0 0 0 34 39 1 0 0 0 0 34 55 1 1 0 0 0 35 40 1 0 0 0 0 35 56 1 1 0 0 0 36 38 1 0 0 0 0 36 60 1 6 0 0 0 37 41 1 0 0 0 0 37 66 1 1 0 0 0 38 42 1 0 0 0 0 38 67 1 1 0 0 0 39 58 1 6 0 0 0 39 59 1 0 0 0 0 40 63 1 0 0 0 0 40 67 1 6 0 0 0 41 61 1 6 0 0 0 41 65 1 0 0 0 0 42 64 1 0 0 0 0 42 66 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	71720748
ChEMBL	CHEMBL2336741
ZINC

Physicochemical Properties

Molecular Weight:	958.30
ALogP:	-7.5845
MLogP:	3.33
XLogP:	-2.619
# Rotatable Bonds:	30
Polar Surface Area:	378.43
# H-Bond Aceptor:	21
# H-Bond Donor:	12
# Rings:	7
# Heavy Atoms:	67

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