NPASS Natural Product

Natural Product: NPC7191

Natural Product ID:	NPC7191
Common Name:	Pinoresinol-4'-O-[3',6'-O-(E)-Diferuloyl]-Beta-D-Glucopyranoside
IUPAC Name:	[(2R,3R,4S,5R,6S)-6-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,5-dihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Synonyms:
Molecular Formula:	C46H48O17
Standard InCHIKey:	LVCYOGTWEKMMSO-PMGFHEBOSA-N
Standard InCHI:	InChI=1S/C46H48O17/c1-54-34-17-24(5-11-30(34)47)7-15-39(50)58-23-38-41(52)45(63-40(51)16-8-25-6-12-31(48)35(18-25)55-2)42(53)46(62-38)61-33-14-10-27(20-37(33)57-4)44-29-22-59-43(28(29)21-60-44)26-9-13-32(49)36(19-26)56-3/h5-20,28-29,38,41-49,52-53H,21-23H2,1-4H3/b15-7+,16-8+/t28-,29-,38-,41-,42-,43+,44+,45+,46-/m1/s1
Canonical SMILES:	COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)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
NPO33277.1	rhus javanica	Under-species	NA	NA	Root			PMID[17616139]

Biological Activity

Activity Type	# Activity
EC50	1
Others	1

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT786	Organism	Tobacco mosaic virus	Tobacco mosaic virus	Inhibition	=	47.7	%	25615796
NPT786	Organism	Tobacco mosaic virus	Tobacco mosaic virus	EC50	=	240	ug/ml	25615796

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 NPC7191 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	278
0.1-0.2	1083
0.2-0.3	2322
0.3-0.4	5282
0.4-0.5	6724
0.5-0.6	4644
0.6-0.7	5792
0.7-0.8	3855
0.8-0.85	686
0.85-0.9	176
0.9-0.95	44
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC149873
0.9744	High Similarity	NPC59516
0.9737	High Similarity	NPC11411
0.9474	High Similarity	NPC478268
0.9408	High Similarity	NPC7145
0.9408	High Similarity	NPC125823
0.9408	High Similarity	NPC85192
0.9408	High Similarity	NPC143480
0.9359	High Similarity	NPC478269
0.9241	High Similarity	NPC478267
0.9211	High Similarity	NPC261122
0.9211	High Similarity	NPC199311
0.9211	High Similarity	NPC210611
0.9211	High Similarity	NPC3460
0.9211	High Similarity	NPC201148
0.9211	High Similarity	NPC80732
0.9211	High Similarity	NPC192763
0.9211	High Similarity	NPC215095
0.9211	High Similarity	NPC304048
0.9211	High Similarity	NPC226153
0.9211	High Similarity	NPC300262
0.9211	High Similarity	NPC28651
0.9091	High Similarity	NPC476871
0.9091	High Similarity	NPC470934
0.9091	High Similarity	NPC475224
0.9091	High Similarity	NPC188393
0.9079	High Similarity	NPC93610
0.9079	High Similarity	NPC241846
0.9038	High Similarity	NPC115203
0.9026	High Similarity	NPC476398
0.9026	High Similarity	NPC94871
0.9026	High Similarity	NPC259347
0.9026	High Similarity	NPC473427
0.9026	High Similarity	NPC306890
0.9026	High Similarity	NPC476386
0.9026	High Similarity	NPC471062
0.9026	High Similarity	NPC470933
0.9013	High Similarity	NPC279298
0.9013	High Similarity	NPC38041
0.9013	High Similarity	NPC83743
0.9013	High Similarity	NPC274960
0.9013	High Similarity	NPC216819
0.9013	High Similarity	NPC262182
0.9013	High Similarity	NPC22150
0.9013	High Similarity	NPC287615
0.9013	High Similarity	NPC143120
0.9013	High Similarity	NPC473909
0.8974	High Similarity	NPC289967
0.8974	High Similarity	NPC472612
0.8974	High Similarity	NPC472611
0.8968	High Similarity	NPC257970
0.8968	High Similarity	NPC470927
0.8954	High Similarity	NPC476865
0.8954	High Similarity	NPC112861
0.8954	High Similarity	NPC205796
0.8954	High Similarity	NPC276753
0.8896	High Similarity	NPC232992
0.8889	High Similarity	NPC476864
0.8889	High Similarity	NPC34587
0.8889	High Similarity	NPC476868
0.8889	High Similarity	NPC252292
0.8889	High Similarity	NPC34927
0.8889	High Similarity	NPC476382
0.8889	High Similarity	NPC100998
0.8889	High Similarity	NPC476869
0.8889	High Similarity	NPC476866
0.8889	High Similarity	NPC18979
0.8882	High Similarity	NPC470950
0.8882	High Similarity	NPC185307
0.8882	High Similarity	NPC477898
0.8882	High Similarity	NPC478239
0.8868	High Similarity	NPC228357
0.8841	High Similarity	NPC208818
0.8824	High Similarity	NPC476867
0.8824	High Similarity	NPC129417
0.8824	High Similarity	NPC110063
0.8824	High Similarity	NPC470235
0.8824	High Similarity	NPC471063
0.8824	High Similarity	NPC84181
0.8824	High Similarity	NPC283995
0.8816	High Similarity	NPC67467
0.8816	High Similarity	NPC246947
0.8816	High Similarity	NPC140502
0.8816	High Similarity	NPC157816
0.8816	High Similarity	NPC302506
0.8816	High Similarity	NPC476356
0.8812	High Similarity	NPC125495
0.8802	High Similarity	NPC473630
0.8797	High Similarity	NPC245615
0.8797	High Similarity	NPC299706
0.8797	High Similarity	NPC115466
0.8797	High Similarity	NPC61604
0.8782	High Similarity	NPC90896
0.8782	High Similarity	NPC475250
0.8782	High Similarity	NPC106138
0.8782	High Similarity	NPC473266
0.8782	High Similarity	NPC283839
0.8782	High Similarity	NPC51328
0.8782	High Similarity	NPC55158
0.8782	High Similarity	NPC470826
0.8782	High Similarity	NPC470098
0.8782	High Similarity	NPC286235
0.8774	High Similarity	NPC99183
0.8758	High Similarity	NPC46092
0.8758	High Similarity	NPC40305
0.8758	High Similarity	NPC113680
0.8758	High Similarity	NPC278961
0.875	High Similarity	NPC478055
0.875	High Similarity	NPC186406
0.875	High Similarity	NPC470372
0.875	High Similarity	NPC472711
0.8743	High Similarity	NPC316539
0.8727	High Similarity	NPC286809
0.8726	High Similarity	NPC98624
0.8718	High Similarity	NPC102934
0.8718	High Similarity	NPC248132
0.8718	High Similarity	NPC252402
0.8718	High Similarity	NPC130449
0.8712	High Similarity	NPC12326
0.8712	High Similarity	NPC246024
0.871	High Similarity	NPC229505
0.871	High Similarity	NPC199928
0.8701	High Similarity	NPC232228
0.8701	High Similarity	NPC141455
0.8701	High Similarity	NPC179521
0.8701	High Similarity	NPC296954
0.8701	High Similarity	NPC196063
0.8701	High Similarity	NPC300894
0.8696	High Similarity	NPC471878
0.8688	High Similarity	NPC131532
0.8684	High Similarity	NPC55793
0.8684	High Similarity	NPC110699
0.8684	High Similarity	NPC106055
0.8671	High Similarity	NPC324517
0.8671	High Similarity	NPC321972
0.8671	High Similarity	NPC329343
0.8662	High Similarity	NPC95392
0.8662	High Similarity	NPC55715
0.8662	High Similarity	NPC35877
0.8654	High Similarity	NPC97240
0.8654	High Similarity	NPC31325
0.8654	High Similarity	NPC213074
0.8654	High Similarity	NPC15956
0.8654	High Similarity	NPC224674
0.8654	High Similarity	NPC275284
0.8654	High Similarity	NPC39657
0.8654	High Similarity	NPC114505
0.8654	High Similarity	NPC193473
0.8645	High Similarity	NPC469586
0.8642	High Similarity	NPC470828
0.8636	High Similarity	NPC264632
0.8636	High Similarity	NPC476375
0.8636	High Similarity	NPC476380
0.8636	High Similarity	NPC247032
0.8636	High Similarity	NPC476384
0.8636	High Similarity	NPC112
0.8636	High Similarity	NPC476378
0.8636	High Similarity	NPC298257
0.8636	High Similarity	NPC205864
0.8636	High Similarity	NPC476397
0.8636	High Similarity	NPC175214
0.8636	High Similarity	NPC105005
0.8636	High Similarity	NPC96795
0.8636	High Similarity	NPC76406
0.8636	High Similarity	NPC476381
0.8636	High Similarity	NPC119537
0.8636	High Similarity	NPC269141
0.8634	High Similarity	NPC163635
0.8627	High Similarity	NPC47471
0.8627	High Similarity	NPC476385
0.8627	High Similarity	NPC476377
0.8627	High Similarity	NPC134405
0.8618	High Similarity	NPC100389
0.8618	High Similarity	NPC260842
0.8618	High Similarity	NPC226005
0.8618	High Similarity	NPC156376
0.8608	High Similarity	NPC158635
0.8608	High Similarity	NPC229882
0.859	High Similarity	NPC212890
0.8589	High Similarity	NPC100936
0.8589	High Similarity	NPC1253
0.8589	High Similarity	NPC478265
0.8581	High Similarity	NPC292443
0.8581	High Similarity	NPC64195
0.858	High Similarity	NPC470827
0.8571	High Similarity	NPC473792
0.8571	High Similarity	NPC222433
0.8571	High Similarity	NPC473873
0.8571	High Similarity	NPC265648
0.8562	High Similarity	NPC475530
0.8562	High Similarity	NPC473799
0.8562	High Similarity	NPC106944
0.8562	High Similarity	NPC150442
0.8562	High Similarity	NPC202700
0.8554	High Similarity	NPC475621
0.8553	High Similarity	NPC126206
0.8553	High Similarity	NPC138738
0.8553	High Similarity	NPC470413
0.8545	High Similarity	NPC100425
0.8545	High Similarity	NPC227297

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC7191 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	268
0.1-0.2	817
0.2-0.3	1597
0.3-0.4	2732
0.4-0.5	1983
0.5-0.6	1158
0.6-0.7	522
0.7-0.8	76
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8497	Intermediate Similarity	NPD7266	Discontinued
0.8393	Intermediate Similarity	NPD7228	Approved
0.8171	Intermediate Similarity	NPD8455	Phase 2
0.8086	Intermediate Similarity	NPD1653	Approved
0.8084	Intermediate Similarity	NPD6234	Discontinued
0.8011	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD8312	Approved
0.8	Intermediate Similarity	NPD8313	Approved
0.7989	Intermediate Similarity	NPD7240	Approved
0.7989	Intermediate Similarity	NPD7685	Pre-registration
0.7964	Intermediate Similarity	NPD4966	Approved
0.7964	Intermediate Similarity	NPD4965	Approved
0.7964	Intermediate Similarity	NPD4967	Phase 2
0.795	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD7199	Phase 2
0.7874	Intermediate Similarity	NPD7074	Phase 3
0.7874	Intermediate Similarity	NPD7472	Approved
0.7829	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD7054	Approved
0.7812	Intermediate Similarity	NPD6674	Discontinued
0.7784	Intermediate Similarity	NPD37	Approved
0.7759	Intermediate Similarity	NPD3818	Discontinued
0.7751	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD7808	Phase 3
0.7688	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7684	Intermediate Similarity	NPD7251	Discontinued
0.768	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD8127	Discontinued
0.766	Intermediate Similarity	NPD7680	Approved
0.7627	Intermediate Similarity	NPD6797	Phase 2
0.7564	Intermediate Similarity	NPD3027	Phase 3
0.7543	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD6166	Phase 2
0.7542	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.754	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD1613	Approved
0.7532	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7097	Phase 1
0.7486	Intermediate Similarity	NPD6559	Discontinued
0.7485	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD5844	Phase 1
0.7399	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD8166	Discontinued
0.7318	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD6190	Approved
0.7278	Intermediate Similarity	NPD4908	Phase 1
0.7278	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3705	Approved
0.7268	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD1934	Approved
0.7253	Intermediate Similarity	NPD7549	Discontinued
0.7229	Intermediate Similarity	NPD4628	Phase 3
0.7215	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD2861	Phase 2
0.7205	Intermediate Similarity	NPD4060	Phase 1
0.7188	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD1091	Approved
0.716	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7768	Phase 2
0.7143	Intermediate Similarity	NPD5058	Phase 3
0.7126	Intermediate Similarity	NPD1465	Phase 2
0.7126	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD7095	Approved
0.7099	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD3620	Phase 2
0.7093	Intermediate Similarity	NPD7458	Discontinued
0.7078	Intermediate Similarity	NPD1357	Approved
0.7056	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD6355	Discontinued
0.7048	Intermediate Similarity	NPD5762	Approved
0.7048	Intermediate Similarity	NPD5763	Approved
0.7045	Intermediate Similarity	NPD3882	Suspended
0.7037	Intermediate Similarity	NPD6233	Phase 2
0.7024	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD4110	Phase 3
0.7022	Intermediate Similarity	NPD5494	Approved
0.702	Intermediate Similarity	NPD8151	Discontinued
0.7018	Intermediate Similarity	NPD6273	Approved
0.7017	Intermediate Similarity	NPD7473	Discontinued
0.7012	Intermediate Similarity	NPD6653	Approved
0.7006	Intermediate Similarity	NPD7075	Discontinued
0.6994	Remote Similarity	NPD4140	Approved
0.6989	Remote Similarity	NPD3817	Phase 2
0.6989	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD3751	Discontinued
0.6975	Remote Similarity	NPD6798	Discontinued
0.6971	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD7028	Phase 2
0.6951	Remote Similarity	NPD5124	Phase 1
0.6951	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD5735	Approved
0.6944	Remote Similarity	NPD3787	Discontinued
0.6944	Remote Similarity	NPD6232	Discontinued
0.6932	Remote Similarity	NPD2977	Approved
0.6932	Remote Similarity	NPD2801	Approved
0.6932	Remote Similarity	NPD7819	Suspended
0.6932	Remote Similarity	NPD2978	Approved
0.6919	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD8434	Phase 2
0.6908	Remote Similarity	NPD5283	Phase 1
0.6897	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD6959	Discontinued
0.6878	Remote Similarity	NPD6842	Approved
0.6878	Remote Similarity	NPD6841	Approved
0.6878	Remote Similarity	NPD6843	Phase 3
0.6866	Remote Similarity	NPD7783	Phase 2
0.6866	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD1652	Phase 2
0.6864	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.686	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD4380	Phase 2
0.6853	Remote Similarity	NPD7435	Discontinued
0.6848	Remote Similarity	NPD4340	Discontinued
0.6842	Remote Similarity	NPD7843	Approved
0.6836	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD1610	Phase 2
0.6828	Remote Similarity	NPD7038	Approved
0.6828	Remote Similarity	NPD7039	Approved
0.6826	Remote Similarity	NPD5588	Approved
0.6824	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD7411	Suspended
0.6818	Remote Similarity	NPD7157	Approved
0.6809	Remote Similarity	NPD8053	Approved
0.6809	Remote Similarity	NPD8054	Approved
0.6798	Remote Similarity	NPD5402	Approved
0.6789	Remote Similarity	NPD7906	Approved
0.6776	Remote Similarity	NPD228	Approved
0.6768	Remote Similarity	NPD3764	Approved
0.6766	Remote Similarity	NPD4538	Approved
0.6766	Remote Similarity	NPD4536	Approved
0.6766	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD7312	Approved
0.6755	Remote Similarity	NPD7310	Approved
0.6755	Remote Similarity	NPD7313	Approved
0.6755	Remote Similarity	NPD7311	Approved
0.6747	Remote Similarity	NPD1933	Approved
0.6746	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD6002	Phase 3
0.6746	Remote Similarity	NPD1375	Discontinued
0.6746	Remote Similarity	NPD6004	Phase 3
0.6746	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD6005	Phase 3
0.6744	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD3686	Approved
0.6743	Remote Similarity	NPD3687	Approved
0.6742	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6734	Remote Similarity	NPD7871	Phase 2
0.6734	Remote Similarity	NPD7870	Phase 2
0.6733	Remote Similarity	NPD7874	Approved
0.6733	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD5535	Approved
0.6731	Remote Similarity	NPD5536	Phase 2
0.6726	Remote Similarity	NPD7033	Discontinued
0.6725	Remote Similarity	NPD3750	Approved
0.6722	Remote Similarity	NPD3749	Approved
0.6722	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.672	Remote Similarity	NPD7309	Approved
0.6717	Remote Similarity	NPD6823	Phase 2
0.6709	Remote Similarity	NPD5125	Phase 3
0.6709	Remote Similarity	NPD5126	Approved
0.6708	Remote Similarity	NPD8651	Approved
0.6705	Remote Similarity	NPD1511	Approved
0.6701	Remote Similarity	NPD6777	Approved
0.6701	Remote Similarity	NPD6781	Approved
0.6701	Remote Similarity	NPD6780	Approved
0.6701	Remote Similarity	NPD6778	Approved
0.6701	Remote Similarity	NPD6782	Approved
0.6701	Remote Similarity	NPD6776	Approved
0.6701	Remote Similarity	NPD6779	Approved
0.6687	Remote Similarity	NPD1608	Approved
0.6687	Remote Similarity	NPD1558	Phase 1
0.6686	Remote Similarity	NPD5403	Approved
0.6685	Remote Similarity	NPD2489	Approved
0.6685	Remote Similarity	NPD27	Approved
0.6685	Remote Similarity	NPD6801	Discontinued
0.6683	Remote Similarity	NPD7696	Phase 3
0.6683	Remote Similarity	NPD7697	Approved
0.6683	Remote Similarity	NPD7698	Approved
0.6667	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3496	Discontinued
0.6667	Remote Similarity	NPD3051	Approved
0.6667	Remote Similarity	NPD2797	Approved
0.6667	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7229	Phase 3
0.6667	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.665	Remote Similarity	NPD8319	Approved
0.665	Remote Similarity	NPD8320	Phase 1
0.6649	Remote Similarity	NPD8150	Discontinued
0.6649	Remote Similarity	NPD4663	Approved
0.6648	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD230	Phase 1
0.6645	Remote Similarity	NPD3022	Approved
0.6645	Remote Similarity	NPD3021	Approved
0.6634	Remote Similarity	NPD7701	Phase 2
0.663	Remote Similarity	NPD7832	Clinical (unspecified phase)

Structure

NPC7191 OpenBabel07101718302D 63 69 0 0 1 0 0 0 0 0999 V2000 -6.9282 -5.0000 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 6.3834 -6.1970 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 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 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 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2494 -2.6970 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 -4.3301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1154 -3.1970 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 -2.5981 -3.5000 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 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3834 -4.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 -2.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3834 -3.1970 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 5.4128 -1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 C 0 0 2 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 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1154 -4.1970 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 -5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2494 -4.6970 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 -0.8660 -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 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 -1.7321 0.0000 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 5.5173 -2.6970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9814 -4.6970 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 3.0000 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 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2494 -5.6970 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 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -3.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -0.0933 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 -0.0000 -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 1 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 0 0 0 0 4 57 1 0 0 0 0 5 11 2 0 0 0 0 5 24 1 0 0 0 0 6 12 2 0 0 0 0 6 25 1 0 0 0 0 7 15 2 0 0 0 0 7 24 1 0 0 0 0 8 16 2 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 26 1 0 0 0 0 10 14 2 0 0 0 0 10 27 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 24 2 0 0 0 0 17 34 1 0 0 0 0 18 25 2 0 0 0 0 18 35 1 0 0 0 0 19 26 2 0 0 0 0 19 36 1 0 0 0 0 20 27 2 0 0 0 0 20 37 1 0 0 0 0 21 60 1 0 0 0 0 22 59 1 0 0 0 0 23 58 1 0 0 0 0 28 21 1 1 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 22 1 1 0 0 0 29 44 1 0 0 0 0 30 34 2 0 0 0 0 30 47 1 0 0 0 0 31 35 2 0 0 0 0 31 48 1 0 0 0 0 32 36 2 0 0 0 0 32 49 1 0 0 0 0 33 37 2 0 0 0 0 33 61 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 37 57 1 0 0 0 0 38 23 1 6 0 0 0 38 41 1 0 0 0 0 38 62 1 0 0 0 0 39 50 2 0 0 0 0 39 58 1 0 0 0 0 40 51 2 0 0 0 0 40 63 1 0 0 0 0 41 45 1 0 0 0 0 41 52 1 1 0 0 0 42 45 1 0 0 0 0 42 46 1 0 0 0 0 42 53 1 1 0 0 0 43 26 1 6 0 0 0 43 59 1 0 0 0 0 44 27 1 6 0 0 0 44 60 1 0 0 0 0 45 63 1 6 0 0 0 46 61 1 6 0 0 0 46 62 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	17755815
ChEMBL	CHEMBL2251619
ZINC

Physicochemical Properties

Molecular Weight:	872.29
ALogP:	-3.3327
MLogP:	4.65
XLogP:	3.391
# Rotatable Bonds:	26
Polar Surface Area:	227.59
# H-Bond Aceptor:	9
# H-Bond Donor:	5
# Rings:	7
# Heavy Atoms:	63

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