NPASS Natural Product

Natural Product: NPC473554

Natural Product ID:	NPC473554
Common Name:	4',5-Dihydroxy-7-Methoxyflavonol 3-O-[6-O-(E)-3,5-Dimethoxy-4-Hydroxycinnamoyl-Beta-D-Glucopyranosyl]-(1->2)-O-[Alpha-L-Rhamnopyranosyl-(1->6)]-Beta-D-Glucopyranoside
IUPAC Name:	[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Synonyms:
Molecular Formula:	C44H50O24
Standard InCHIKey:	DZPPRTIRIIWSHG-HZYXUECESA-N
Standard InCHI:	InChI=1S/C44H50O24/c1-16-29(49)34(54)37(57)42(63-16)62-15-26-32(52)36(56)41(44(66-26)67-40-33(53)28-21(47)12-20(46)13-22(28)64-39(40)18-5-7-19(45)8-6-18)68-43-38(58)35(55)31(51)25(65-43)14-61-27(48)9-4-17-10-23(59-2)30(50)24(11-17)60-3/h4-13,16,25-26,29,31-32,34-38,41-47,49-52,54-58H,14-15H2,1-3H3/b9-4+/t16-,25+,26+,29-,31+,32+,34+,35-,36-,37+,38+,41+,42+,43-,44-/m0/s1
Canonical SMILES:	COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)cc(c1O)OC
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
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	Leaves			PMID[11170659]

Biological Activity

Activity Type	# Activity
LD50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT924	Cell Line	HSC-2	Homo sapiens	LD50	>	400	ug/ml	11141110

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 NPC473554 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	327
0.1-0.2	1318
0.2-0.3	2900
0.3-0.4	5959
0.4-0.5	6189
0.5-0.6	3718
0.6-0.7	3867
0.7-0.8	4322
0.8-0.85	1385
0.85-0.9	503
0.9-0.95	326
0.95-1	75

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC295625
1.0	High Similarity	NPC470719
0.9941	High Similarity	NPC275977
0.9941	High Similarity	NPC470717
0.9941	High Similarity	NPC249560
0.9941	High Similarity	NPC223860
0.9941	High Similarity	NPC21359
0.9941	High Similarity	NPC460984
0.9941	High Similarity	NPC470713
0.9941	High Similarity	NPC25946
0.9941	High Similarity	NPC470720
0.9882	High Similarity	NPC241781
0.9882	High Similarity	NPC33083
0.9882	High Similarity	NPC470718
0.9882	High Similarity	NPC162394
0.9882	High Similarity	NPC156785
0.9825	High Similarity	NPC97817
0.9825	High Similarity	NPC30011
0.9825	High Similarity	NPC72554
0.9766	High Similarity	NPC474093
0.9766	High Similarity	NPC104910
0.9709	High Similarity	NPC475179
0.9704	High Similarity	NPC477895
0.9704	High Similarity	NPC139571
0.9704	High Similarity	NPC173837
0.9704	High Similarity	NPC251417
0.9704	High Similarity	NPC89052
0.9704	High Similarity	NPC217520
0.9647	High Similarity	NPC192539
0.9645	High Similarity	NPC14187
0.9645	High Similarity	NPC471669
0.9645	High Similarity	NPC473862
0.9645	High Similarity	NPC292019
0.9645	High Similarity	NPC202908
0.9645	High Similarity	NPC48984
0.9645	High Similarity	NPC89127
0.9645	High Similarity	NPC122467
0.9645	High Similarity	NPC219043
0.9593	High Similarity	NPC470455
0.9593	High Similarity	NPC470451
0.9593	High Similarity	NPC470416
0.9588	High Similarity	NPC120952
0.9588	High Similarity	NPC113836
0.9588	High Similarity	NPC253521
0.9588	High Similarity	NPC217387
0.9588	High Similarity	NPC293626
0.9588	High Similarity	NPC196127
0.9588	High Similarity	NPC37668
0.9588	High Similarity	NPC258044
0.9588	High Similarity	NPC267680
0.9588	High Similarity	NPC35167
0.9586	High Similarity	NPC476472
0.9586	High Similarity	NPC34267
0.9586	High Similarity	NPC220173
0.9586	High Similarity	NPC214621
0.9586	High Similarity	NPC294815
0.9586	High Similarity	NPC19108
0.9586	High Similarity	NPC223426
0.9586	High Similarity	NPC81042
0.9586	High Similarity	NPC473327
0.9586	High Similarity	NPC16194
0.9535	High Similarity	NPC35924
0.9535	High Similarity	NPC470447
0.9535	High Similarity	NPC97119
0.9535	High Similarity	NPC470446
0.9535	High Similarity	NPC135831
0.9535	High Similarity	NPC297503
0.9535	High Similarity	NPC470445
0.9535	High Similarity	NPC199172
0.9535	High Similarity	NPC36138
0.9535	High Similarity	NPC470449
0.9532	High Similarity	NPC471030
0.9529	High Similarity	NPC61904
0.9529	High Similarity	NPC144097
0.9527	High Similarity	NPC472993
0.9471	High Similarity	NPC253685
0.9471	High Similarity	NPC198199
0.9467	High Similarity	NPC153755
0.9467	High Similarity	NPC134532
0.9467	High Similarity	NPC33054
0.9467	High Similarity	NPC471748
0.9467	High Similarity	NPC176740
0.9467	High Similarity	NPC470716
0.9467	High Similarity	NPC474522
0.9467	High Similarity	NPC470714
0.9467	High Similarity	NPC471725
0.9467	High Similarity	NPC155877
0.9467	High Similarity	NPC203259
0.9467	High Similarity	NPC26230
0.9467	High Similarity	NPC470715
0.9467	High Similarity	NPC180918
0.9467	High Similarity	NPC60735
0.9419	High Similarity	NPC470443
0.9419	High Similarity	NPC110941
0.9419	High Similarity	NPC241423
0.9419	High Similarity	NPC473571
0.9419	High Similarity	NPC473682
0.9419	High Similarity	NPC470444
0.9419	High Similarity	NPC126784
0.9415	High Similarity	NPC231787
0.9412	High Similarity	NPC4390
0.9412	High Similarity	NPC175230
0.9412	High Similarity	NPC88560
0.9412	High Similarity	NPC172033
0.9408	High Similarity	NPC285197
0.9408	High Similarity	NPC156869
0.9408	High Similarity	NPC164704
0.9408	High Similarity	NPC67326
0.9408	High Similarity	NPC255157
0.9408	High Similarity	NPC206123
0.9408	High Similarity	NPC470712
0.9408	High Similarity	NPC244776
0.9408	High Similarity	NPC67105
0.9408	High Similarity	NPC254855
0.9408	High Similarity	NPC136042
0.9408	High Similarity	NPC29958
0.9408	High Similarity	NPC116864
0.9408	High Similarity	NPC95866
0.9408	High Similarity	NPC259896
0.9371	High Similarity	NPC64755
0.9364	High Similarity	NPC469371
0.9353	High Similarity	NPC67134
0.9353	High Similarity	NPC190003
0.9353	High Similarity	NPC175107
0.9353	High Similarity	NPC47140
0.9349	High Similarity	NPC120099
0.9349	High Similarity	NPC223747
0.9349	High Similarity	NPC86008
0.9349	High Similarity	NPC219904
0.9349	High Similarity	NPC203050
0.9349	High Similarity	NPC225434
0.9349	High Similarity	NPC209296
0.9349	High Similarity	NPC195257
0.9349	High Similarity	NPC227508
0.931	High Similarity	NPC473072
0.9302	High Similarity	NPC296018
0.9302	High Similarity	NPC472992
0.9302	High Similarity	NPC8573
0.9302	High Similarity	NPC154741
0.9302	High Similarity	NPC169733
0.9302	High Similarity	NPC472385
0.9302	High Similarity	NPC472991
0.9302	High Similarity	NPC198324
0.9302	High Similarity	NPC470949
0.9302	High Similarity	NPC65563
0.9302	High Similarity	NPC255799
0.9294	High Similarity	NPC20505
0.9294	High Similarity	NPC155763
0.9294	High Similarity	NPC44328
0.9294	High Similarity	NPC105095
0.9294	High Similarity	NPC149011
0.9294	High Similarity	NPC177731
0.9294	High Similarity	NPC475434
0.9294	High Similarity	NPC235260
0.9294	High Similarity	NPC79056
0.9294	High Similarity	NPC231194
0.9294	High Similarity	NPC51326
0.9294	High Similarity	NPC204937
0.929	High Similarity	NPC226304
0.929	High Similarity	NPC52550
0.929	High Similarity	NPC317489
0.929	High Similarity	NPC127546
0.929	High Similarity	NPC325555
0.929	High Similarity	NPC223424
0.929	High Similarity	NPC84362
0.929	High Similarity	NPC275454
0.929	High Similarity	NPC265530
0.929	High Similarity	NPC173637
0.9257	High Similarity	NPC148710
0.9253	High Similarity	NPC473071
0.9253	High Similarity	NPC473073
0.9249	High Similarity	NPC476618
0.9249	High Similarity	NPC476773
0.9249	High Similarity	NPC476620
0.9249	High Similarity	NPC476623
0.9249	High Similarity	NPC472387
0.9249	High Similarity	NPC476621
0.9249	High Similarity	NPC476622
0.9249	High Similarity	NPC476619
0.9244	High Similarity	NPC49344
0.9244	High Similarity	NPC210094
0.9244	High Similarity	NPC101191
0.9244	High Similarity	NPC477848
0.9244	High Similarity	NPC135277
0.9244	High Similarity	NPC294629
0.9244	High Similarity	NPC115760
0.9244	High Similarity	NPC43211
0.9244	High Similarity	NPC237435
0.9244	High Similarity	NPC264735
0.924	High Similarity	NPC11847
0.924	High Similarity	NPC101399
0.924	High Similarity	NPC221288
0.924	High Similarity	NPC217822
0.9235	High Similarity	NPC43587
0.9235	High Similarity	NPC270578
0.9235	High Similarity	NPC476180
0.9235	High Similarity	NPC138927
0.9235	High Similarity	NPC52382
0.9235	High Similarity	NPC197708
0.9235	High Similarity	NPC658

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473554 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	340
0.1-0.2	908
0.2-0.3	1953
0.3-0.4	2622
0.4-0.5	1888
0.5-0.6	959
0.6-0.7	341
0.7-0.8	110
0.8-0.85	24
0.85-0.9	5
0.9-0.95	9
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9586	High Similarity	NPD7808	Phase 3
0.9527	High Similarity	NPD7251	Discontinued
0.9467	High Similarity	NPD6797	Phase 2
0.9408	High Similarity	NPD7472	Approved
0.9349	High Similarity	NPD7054	Approved
0.9294	High Similarity	NPD7074	Phase 3
0.9244	High Similarity	NPD4338	Clinical (unspecified phase)
0.9059	High Similarity	NPD6166	Phase 2
0.9059	High Similarity	NPD6167	Clinical (unspecified phase)
0.9059	High Similarity	NPD6168	Clinical (unspecified phase)
0.9012	High Similarity	NPD7804	Clinical (unspecified phase)
0.8844	High Similarity	NPD3818	Discontinued
0.88	High Similarity	NPD7993	Clinical (unspecified phase)
0.8706	High Similarity	NPD4381	Clinical (unspecified phase)
0.8698	High Similarity	NPD3817	Phase 2
0.8538	High Similarity	NPD4868	Clinical (unspecified phase)
0.8488	Intermediate Similarity	NPD7075	Discontinued
0.8471	Intermediate Similarity	NPD1934	Approved
0.843	Intermediate Similarity	NPD3882	Suspended
0.8324	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8314	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8314	Intermediate Similarity	NPD2801	Approved
0.8314	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8266	Intermediate Similarity	NPD5402	Approved
0.8256	Intermediate Similarity	NPD6801	Discontinued
0.8242	Intermediate Similarity	NPD8312	Approved
0.8242	Intermediate Similarity	NPD8313	Approved
0.8232	Intermediate Similarity	NPD6559	Discontinued
0.8225	Intermediate Similarity	NPD1512	Approved
0.8176	Intermediate Similarity	NPD5403	Approved
0.814	Intermediate Similarity	NPD4380	Phase 2
0.8107	Intermediate Similarity	NPD1511	Approved
0.8107	Intermediate Similarity	NPD6799	Approved
0.8066	Intermediate Similarity	NPD5844	Phase 1
0.8059	Intermediate Similarity	NPD5401	Approved
0.8033	Intermediate Similarity	NPD7685	Pre-registration
0.8023	Intermediate Similarity	NPD1653	Approved
0.8021	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8011	Intermediate Similarity	NPD7228	Approved
0.8	Intermediate Similarity	NPD7819	Suspended
0.7989	Intermediate Similarity	NPD7411	Suspended
0.797	Intermediate Similarity	NPD8151	Discontinued
0.7965	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7957	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7956	Intermediate Similarity	NPD7473	Discontinued
0.7955	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7944	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7912	Intermediate Similarity	NPD3751	Discontinued
0.7901	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD1465	Phase 2
0.7898	Intermediate Similarity	NPD8455	Phase 2
0.7889	Intermediate Similarity	NPD6232	Discontinued
0.7877	Intermediate Similarity	NPD5494	Approved
0.7849	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7833	Intermediate Similarity	NPD7199	Phase 2
0.7833	Intermediate Similarity	NPD6959	Discontinued
0.7829	Intermediate Similarity	NPD6599	Discontinued
0.7806	Intermediate Similarity	NPD7435	Discontinued
0.779	Intermediate Similarity	NPD3787	Discontinued
0.7772	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7751	Intermediate Similarity	NPD7266	Discontinued
0.7746	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD919	Approved
0.7711	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD7783	Phase 2
0.7709	Intermediate Similarity	NPD7768	Phase 2
0.7706	Intermediate Similarity	NPD1549	Phase 2
0.7677	Intermediate Similarity	NPD8320	Phase 1
0.7677	Intermediate Similarity	NPD8319	Approved
0.7674	Intermediate Similarity	NPD6190	Approved
0.7662	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD7874	Approved
0.7647	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD7240	Approved
0.7626	Intermediate Similarity	NPD7696	Phase 3
0.7626	Intermediate Similarity	NPD7697	Approved
0.7626	Intermediate Similarity	NPD7698	Approved
0.7624	Intermediate Similarity	NPD6234	Discontinued
0.7588	Intermediate Similarity	NPD2796	Approved
0.7588	Intermediate Similarity	NPD7871	Phase 2
0.7588	Intermediate Similarity	NPD7870	Phase 2
0.7586	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7563	Intermediate Similarity	NPD6782	Approved
0.7563	Intermediate Similarity	NPD6776	Approved
0.7563	Intermediate Similarity	NPD6778	Approved
0.7563	Intermediate Similarity	NPD6777	Approved
0.7563	Intermediate Similarity	NPD6781	Approved
0.7563	Intermediate Similarity	NPD6780	Approved
0.7563	Intermediate Similarity	NPD6779	Approved
0.7562	Intermediate Similarity	NPD7701	Phase 2
0.7542	Intermediate Similarity	NPD37	Approved
0.7529	Intermediate Similarity	NPD1510	Phase 2
0.7514	Intermediate Similarity	NPD4967	Phase 2
0.7514	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD4966	Approved
0.7514	Intermediate Similarity	NPD4965	Approved
0.7473	Intermediate Similarity	NPD3749	Approved
0.7462	Intermediate Similarity	NPD7700	Phase 2
0.7462	Intermediate Similarity	NPD7699	Phase 2
0.7459	Intermediate Similarity	NPD3926	Phase 2
0.7456	Intermediate Similarity	NPD1933	Approved
0.7448	Intermediate Similarity	NPD8150	Discontinued
0.7446	Intermediate Similarity	NPD1247	Approved
0.7426	Intermediate Similarity	NPD7584	Approved
0.7414	Intermediate Similarity	NPD3750	Approved
0.7399	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7366	Intermediate Similarity	NPD7801	Approved
0.7363	Intermediate Similarity	NPD7680	Approved
0.7358	Intermediate Similarity	NPD8434	Phase 2
0.7356	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD230	Phase 1
0.7326	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD4628	Phase 3
0.731	Intermediate Similarity	NPD6534	Approved
0.731	Intermediate Similarity	NPD6535	Approved
0.7294	Intermediate Similarity	NPD1613	Approved
0.7294	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD1240	Approved
0.7283	Intermediate Similarity	NPD1551	Phase 2
0.7278	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD7458	Discontinued
0.7251	Intermediate Similarity	NPD447	Suspended
0.725	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD6823	Phase 2
0.722	Intermediate Similarity	NPD7585	Approved
0.7209	Intermediate Similarity	NPD1607	Approved
0.7193	Intermediate Similarity	NPD943	Approved
0.7184	Intermediate Similarity	NPD2935	Discontinued
0.7176	Intermediate Similarity	NPD6798	Discontinued
0.7171	Intermediate Similarity	NPD7583	Approved
0.7151	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6233	Phase 2
0.7126	Intermediate Similarity	NPD3748	Approved
0.7118	Intermediate Similarity	NPD3027	Phase 3
0.7088	Intermediate Similarity	NPD3226	Approved
0.7074	Intermediate Similarity	NPD8127	Discontinued
0.7072	Intermediate Similarity	NPD920	Approved
0.7059	Intermediate Similarity	NPD6832	Phase 2
0.7059	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD2532	Approved
0.7056	Intermediate Similarity	NPD2534	Approved
0.7056	Intermediate Similarity	NPD2533	Approved
0.7047	Intermediate Similarity	NPD5953	Discontinued
0.7044	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD7286	Phase 2
0.7029	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD5353	Approved
0.6974	Remote Similarity	NPD7549	Discontinued
0.6966	Remote Similarity	NPD1243	Approved
0.6966	Remote Similarity	NPD6674	Discontinued
0.6961	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD6355	Discontinued
0.6944	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD7033	Discontinued
0.6927	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7038	Approved
0.6923	Remote Similarity	NPD7039	Approved
0.6915	Remote Similarity	NPD6212	Phase 3
0.6915	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD6213	Phase 3
0.6906	Remote Similarity	NPD7390	Discontinued
0.6882	Remote Similarity	NPD6844	Discontinued
0.6882	Remote Similarity	NPD1203	Approved
0.6879	Remote Similarity	NPD2313	Discontinued
0.6872	Remote Similarity	NPD1652	Phase 2
0.686	Remote Similarity	NPD4908	Phase 1
0.6857	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD7930	Approved
0.6854	Remote Similarity	NPD2346	Discontinued
0.6836	Remote Similarity	NPD2799	Discontinued
0.6833	Remote Similarity	NPD8166	Discontinued
0.6828	Remote Similarity	NPD6386	Approved
0.6828	Remote Similarity	NPD6385	Approved
0.6823	Remote Similarity	NPD5242	Approved
0.6818	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD7799	Discontinued
0.6802	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD9494	Approved
0.6798	Remote Similarity	NPD4363	Phase 3
0.6798	Remote Similarity	NPD4360	Phase 2
0.6798	Remote Similarity	NPD6100	Approved
0.6798	Remote Similarity	NPD6099	Approved
0.6794	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.678	Remote Similarity	NPD7097	Phase 1
0.6778	Remote Similarity	NPD2800	Approved
0.6771	Remote Similarity	NPD7229	Phase 3
0.6765	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD5124	Phase 1
0.676	Remote Similarity	NPD2344	Approved
0.6748	Remote Similarity	NPD8285	Discontinued
0.6746	Remote Similarity	NPD1091	Approved
0.6744	Remote Similarity	NPD2798	Approved
0.6743	Remote Similarity	NPD7907	Approved

Structure

NPC473554 OpenBabel07101719142D 68 74 0 0 1 0 0 0 0 0999 V2000 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 -3.0000 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 -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 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 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 -4.3301 0.5000 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 -0.8660 4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 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 -2.5981 -4.5000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 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 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 6.0622 -2.5000 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 5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5263 -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 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 -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 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 0.0000 -1.0000 0.0000 C 0 0 1 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 -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 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 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 0.5000 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 1.7321 5.0000 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 2.5981 -1.5000 0.0000 O 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 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 O 0 0 0 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 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 -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 -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 59 1 0 0 0 0 3 60 1 0 0 0 0 4 9 2 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 9 27 1 0 0 0 0 10 17 2 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 24 2 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 20 1 0 0 0 0 13 22 2 0 0 0 0 14 61 1 0 0 0 0 15 62 1 0 0 0 0 16 1 1 1 0 0 0 16 29 1 0 0 0 0 16 63 1 0 0 0 0 18 39 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 28 2 0 0 0 0 21 47 1 0 0 0 0 22 28 1 0 0 0 0 22 64 1 0 0 0 0 23 30 2 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 24 60 1 0 0 0 0 25 14 1 6 0 0 0 25 31 1 0 0 0 0 25 65 1 0 0 0 0 26 15 1 6 0 0 0 26 32 1 0 0 0 0 26 66 1 0 0 0 0 27 48 2 0 0 0 0 27 61 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 49 1 6 0 0 0 30 50 1 0 0 0 0 31 35 1 0 0 0 0 31 51 1 1 0 0 0 32 36 1 0 0 0 0 32 52 1 1 0 0 0 33 40 1 0 0 0 0 33 53 2 0 0 0 0 34 37 1 0 0 0 0 34 54 1 1 0 0 0 35 38 1 0 0 0 0 35 55 1 6 0 0 0 36 41 1 0 0 0 0 36 56 1 6 0 0 0 37 42 1 0 0 0 0 37 57 1 1 0 0 0 38 43 1 0 0 0 0 38 58 1 1 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 67 1 0 0 0 0 41 44 1 0 0 0 0 41 68 1 1 0 0 0 42 62 1 6 0 0 0 42 63 1 0 0 0 0 43 65 1 0 0 0 0 43 68 1 6 0 0 0 44 66 1 0 0 0 0 44 67 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44576160
ChEMBL	CHEMBL445480
ZINC

Physicochemical Properties

Molecular Weight:	962.27
ALogP:	-7.2592
MLogP:	3.66
XLogP:	-1.013
# Rotatable Bonds:	30
Polar Surface Area:	369.2
# H-Bond Aceptor:	17
# H-Bond Donor:	12
# Rings:	7
# Heavy Atoms:	68

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