NPASS Natural Product

Natural Product: NPC59516

Natural Product ID:	NPC59516
Common Name:	Syringaresinol-4'-O-[4',6'-O-(E)-Diferuloyl]-Beta-D-Glucopyranoside
IUPAC Name:	[(2R,3S,4R,5R,6S)-6-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-4,5-dihydroxy-3-[(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:	C48H52O19
Standard InCHIKey:	XPBIHYWXQUQBSV-XACLWUNASA-N
Standard InCHI:	InChI=1S/C48H52O19/c1-56-32-15-24(7-11-30(32)49)9-13-39(51)62-23-38-47(66-40(52)14-10-25-8-12-31(50)33(16-25)57-2)42(54)43(55)48(65-38)67-46-36(60-5)19-27(20-37(46)61-6)45-29-22-63-44(28(29)21-64-45)26-17-34(58-3)41(53)35(18-26)59-4/h7-20,28-29,38,42-45,47-50,53-55H,21-23H2,1-6H3/b13-9+,14-10+/t28-,29-,38-,42-,43-,44+,45+,47-,48+/m1/s1
Canonical SMILES:	COc1cc(cc(c1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O)OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(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	=	56.1	%	DrugMatrix in vitro pharmacology data
NPT786	Organism	Tobacco mosaic virus	Tobacco mosaic virus	EC50	=	180	ug/ml	DrugMatrix in vitro pharmacology data

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 NPC59516 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	285
0.1-0.2	1150
0.2-0.3	2457
0.3-0.4	5737
0.4-0.5	6497
0.5-0.6	4292
0.6-0.7	4985
0.7-0.8	4352
0.8-0.85	892
0.85-0.9	218
0.9-0.95	22
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9744	High Similarity	NPC7191
0.9744	High Similarity	NPC149873
0.9487	High Similarity	NPC11411
0.9231	High Similarity	NPC472611
0.9231	High Similarity	NPC472612
0.9231	High Similarity	NPC289967
0.9231	High Similarity	NPC478268
0.9167	High Similarity	NPC125823
0.9167	High Similarity	NPC7145
0.9167	High Similarity	NPC143480
0.9167	High Similarity	NPC85192
0.9125	High Similarity	NPC478269
0.9062	High Similarity	NPC125495
0.9038	High Similarity	NPC90896
0.9038	High Similarity	NPC283839
0.9038	High Similarity	NPC473266
0.9038	High Similarity	NPC106138
0.9038	High Similarity	NPC55158
0.9038	High Similarity	NPC51328
0.9038	High Similarity	NPC475250
0.9038	High Similarity	NPC286235
0.9038	High Similarity	NPC470098
0.9038	High Similarity	NPC470826
0.9012	High Similarity	NPC478267
0.8974	High Similarity	NPC199311
0.8974	High Similarity	NPC192763
0.8974	High Similarity	NPC3460
0.8974	High Similarity	NPC226153
0.8974	High Similarity	NPC304048
0.8974	High Similarity	NPC210611
0.8974	High Similarity	NPC130449
0.8974	High Similarity	NPC300262
0.8974	High Similarity	NPC215095
0.8974	High Similarity	NPC201148
0.8974	High Similarity	NPC248132
0.8974	High Similarity	NPC252402
0.8974	High Similarity	NPC80732
0.8974	High Similarity	NPC102934
0.8974	High Similarity	NPC28651
0.8974	High Similarity	NPC261122
0.8957	High Similarity	NPC12326
0.8924	High Similarity	NPC324517
0.8924	High Similarity	NPC321972
0.8924	High Similarity	NPC329343
0.8917	High Similarity	NPC35877
0.8917	High Similarity	NPC95392
0.8917	High Similarity	NPC55715
0.891	High Similarity	NPC39657
0.8889	High Similarity	NPC470828
0.8861	High Similarity	NPC188393
0.8861	High Similarity	NPC475224
0.8861	High Similarity	NPC470934
0.8861	High Similarity	NPC476871
0.8846	High Similarity	NPC93610
0.8846	High Similarity	NPC241846
0.8846	High Similarity	NPC212890
0.8834	High Similarity	NPC1253
0.8834	High Similarity	NPC100936
0.8827	High Similarity	NPC470827
0.8812	High Similarity	NPC115203
0.8812	High Similarity	NPC150442
0.8797	High Similarity	NPC94871
0.8797	High Similarity	NPC473427
0.8797	High Similarity	NPC471062
0.8797	High Similarity	NPC259347
0.8797	High Similarity	NPC306890
0.8797	High Similarity	NPC476386
0.8797	High Similarity	NPC470933
0.8797	High Similarity	NPC476398
0.8795	High Similarity	NPC475621
0.8782	High Similarity	NPC22150
0.8782	High Similarity	NPC216819
0.8782	High Similarity	NPC38041
0.8782	High Similarity	NPC279298
0.8782	High Similarity	NPC287615
0.8782	High Similarity	NPC143120
0.8782	High Similarity	NPC274960
0.8782	High Similarity	NPC262182
0.8782	High Similarity	NPC83743
0.8782	High Similarity	NPC477702
0.8782	High Similarity	NPC473909
0.8773	High Similarity	NPC173726
0.8773	High Similarity	NPC185231
0.8773	High Similarity	NPC215400
0.8773	High Similarity	NPC241600
0.8773	High Similarity	NPC230531
0.875	High Similarity	NPC302610
0.875	High Similarity	NPC53587
0.875	High Similarity	NPC59692
0.875	High Similarity	NPC176186
0.875	High Similarity	NPC233467
0.875	High Similarity	NPC169404
0.875	High Similarity	NPC179240
0.8742	High Similarity	NPC470927
0.8742	High Similarity	NPC257970
0.8734	High Similarity	NPC478237
0.8726	High Similarity	NPC205796
0.8726	High Similarity	NPC476865
0.8726	High Similarity	NPC276753
0.8726	High Similarity	NPC112861
0.8718	High Similarity	NPC187774
0.8718	High Similarity	NPC470097
0.8718	High Similarity	NPC473046
0.8718	High Similarity	NPC472713
0.8718	High Similarity	NPC297342
0.8718	High Similarity	NPC472712
0.8718	High Similarity	NPC118385
0.8718	High Similarity	NPC114119
0.8718	High Similarity	NPC471415
0.8701	High Similarity	NPC476358
0.869	High Similarity	NPC658
0.869	High Similarity	NPC197708
0.8671	High Similarity	NPC327412
0.8671	High Similarity	NPC320970
0.8671	High Similarity	NPC328567
0.8671	High Similarity	NPC320671
0.8671	High Similarity	NPC232992
0.8667	High Similarity	NPC48880
0.8662	High Similarity	NPC476864
0.8662	High Similarity	NPC18979
0.8662	High Similarity	NPC476869
0.8662	High Similarity	NPC100998
0.8662	High Similarity	NPC476866
0.8662	High Similarity	NPC34587
0.8662	High Similarity	NPC252292
0.8662	High Similarity	NPC476868
0.8662	High Similarity	NPC34927
0.8662	High Similarity	NPC476382
0.8654	High Similarity	NPC478239
0.8654	High Similarity	NPC185307
0.8654	High Similarity	NPC470950
0.8654	High Similarity	NPC477898
0.865	High Similarity	NPC228357
0.8634	High Similarity	NPC476352
0.8634	High Similarity	NPC215060
0.8631	High Similarity	NPC208818
0.8631	High Similarity	NPC185498
0.8625	High Similarity	NPC472709
0.8625	High Similarity	NPC472710
0.8625	High Similarity	NPC477612
0.8616	High Similarity	NPC93924
0.8608	High Similarity	NPC268515
0.8608	High Similarity	NPC40222
0.8608	High Similarity	NPC324492
0.8608	High Similarity	NPC199928
0.8608	High Similarity	NPC317053
0.8599	High Similarity	NPC471063
0.8599	High Similarity	NPC470235
0.8599	High Similarity	NPC110063
0.8599	High Similarity	NPC84181
0.8599	High Similarity	NPC476867
0.8599	High Similarity	NPC473045
0.8599	High Similarity	NPC25292
0.8599	High Similarity	NPC283995
0.8599	High Similarity	NPC129417
0.8598	High Similarity	NPC4809
0.8598	High Similarity	NPC147743
0.8598	High Similarity	NPC73517
0.8596	High Similarity	NPC473630
0.859	High Similarity	NPC472714
0.859	High Similarity	NPC157816
0.859	High Similarity	NPC67467
0.859	High Similarity	NPC476356
0.859	High Similarity	NPC140502
0.859	High Similarity	NPC189115
0.859	High Similarity	NPC246947
0.859	High Similarity	NPC302506
0.859	High Similarity	NPC287124
0.859	High Similarity	NPC5262
0.859	High Similarity	NPC469559
0.8588	High Similarity	NPC102851
0.8588	High Similarity	NPC5786
0.858	High Similarity	NPC115466
0.858	High Similarity	NPC198125
0.858	High Similarity	NPC245615
0.858	High Similarity	NPC470769
0.858	High Similarity	NPC149300
0.858	High Similarity	NPC95421
0.858	High Similarity	NPC299706
0.858	High Similarity	NPC61604
0.8571	High Similarity	NPC473621
0.8571	High Similarity	NPC306475
0.8563	High Similarity	NPC121290
0.8563	High Similarity	NPC14294
0.8563	High Similarity	NPC116759
0.8563	High Similarity	NPC35924
0.8563	High Similarity	NPC199172
0.8555	High Similarity	NPC471030
0.8555	High Similarity	NPC80956
0.8554	High Similarity	NPC115624
0.8553	High Similarity	NPC99183
0.8547	High Similarity	NPC67629
0.8547	High Similarity	NPC79736
0.8547	High Similarity	NPC472723
0.8545	High Similarity	NPC205613
0.8545	High Similarity	NPC151474
0.8545	High Similarity	NPC212614
0.8545	High Similarity	NPC106601
0.8545	High Similarity	NPC471404
0.8545	High Similarity	NPC86630

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC59516 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	288
0.1-0.2	836
0.2-0.3	1678
0.3-0.4	2776
0.4-0.5	1936
0.5-0.6	1101
0.6-0.7	454
0.7-0.8	78
0.8-0.85	13
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8631	High Similarity	NPD7228	Approved
0.8333	Intermediate Similarity	NPD1653	Approved
0.8323	Intermediate Similarity	NPD6234	Discontinued
0.828	Intermediate Similarity	NPD7266	Discontinued
0.8218	Intermediate Similarity	NPD7240	Approved
0.8204	Intermediate Similarity	NPD4966	Approved
0.8204	Intermediate Similarity	NPD4967	Phase 2
0.8204	Intermediate Similarity	NPD4965	Approved
0.8118	Intermediate Similarity	NPD7199	Phase 2
0.8103	Intermediate Similarity	NPD7074	Phase 3
0.8103	Intermediate Similarity	NPD7472	Approved
0.8057	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8046	Intermediate Similarity	NPD7054	Approved
0.8024	Intermediate Similarity	NPD37	Approved
0.7989	Intermediate Similarity	NPD3818	Discontinued
0.7988	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7976	Intermediate Similarity	NPD8455	Phase 2
0.7966	Intermediate Similarity	NPD7808	Phase 3
0.7933	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD7251	Discontinued
0.7872	Intermediate Similarity	NPD7680	Approved
0.7853	Intermediate Similarity	NPD6797	Phase 2
0.7821	Intermediate Similarity	NPD8312	Approved
0.7821	Intermediate Similarity	NPD3027	Phase 3
0.7821	Intermediate Similarity	NPD8313	Approved
0.7809	Intermediate Similarity	NPD7685	Pre-registration
0.7785	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD1613	Approved
0.7771	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD6166	Phase 2
0.7765	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7754	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD6559	Discontinued
0.764	Intermediate Similarity	NPD5844	Phase 1
0.763	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD6674	Discontinued
0.7542	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD4908	Phase 1
0.7532	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD8127	Discontinued
0.75	Intermediate Similarity	NPD1934	Approved
0.7486	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7473	Intermediate Similarity	NPD7549	Discontinued
0.7468	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7768	Phase 2
0.7356	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD1465	Phase 2
0.734	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD7097	Phase 1
0.7278	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3882	Suspended
0.7247	Intermediate Similarity	NPD5494	Approved
0.7238	Intermediate Similarity	NPD7473	Discontinued
0.7232	Intermediate Similarity	NPD7075	Discontinued
0.7222	Intermediate Similarity	NPD8151	Discontinued
0.7219	Intermediate Similarity	NPD6190	Approved
0.7216	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD3817	Phase 2
0.7195	Intermediate Similarity	NPD5124	Phase 1
0.7195	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD6232	Discontinued
0.716	Intermediate Similarity	NPD8166	Discontinued
0.7159	Intermediate Similarity	NPD2801	Approved
0.7159	Intermediate Similarity	NPD7819	Suspended
0.7111	Intermediate Similarity	NPD6959	Discontinued
0.7104	Intermediate Similarity	NPD3751	Discontinued
0.7101	Intermediate Similarity	NPD1652	Phase 2
0.7093	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.709	Intermediate Similarity	NPD6842	Approved
0.709	Intermediate Similarity	NPD6841	Approved
0.709	Intermediate Similarity	NPD6843	Phase 3
0.7089	Intermediate Similarity	NPD1091	Approved
0.7089	Intermediate Similarity	NPD1610	Phase 2
0.7089	Intermediate Similarity	NPD3705	Approved
0.7086	Intermediate Similarity	NPD4380	Phase 2
0.7072	Intermediate Similarity	NPD3787	Discontinued
0.7062	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD4628	Phase 3
0.7059	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD7411	Suspended
0.7037	Intermediate Similarity	NPD2861	Phase 2
0.703	Intermediate Similarity	NPD4060	Phase 1
0.7022	Intermediate Similarity	NPD5402	Approved
0.7021	Intermediate Similarity	NPD8054	Approved
0.7021	Intermediate Similarity	NPD8053	Approved
0.7	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD5058	Phase 3
0.6959	Remote Similarity	NPD3750	Approved
0.6951	Remote Similarity	NPD7095	Approved
0.6944	Remote Similarity	NPD3749	Approved
0.6944	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD1511	Approved
0.6932	Remote Similarity	NPD7458	Discontinued
0.6928	Remote Similarity	NPD3620	Phase 2
0.6928	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD5403	Approved
0.691	Remote Similarity	NPD6801	Discontinued
0.6909	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD1357	Approved
0.6897	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD7783	Phase 2
0.6886	Remote Similarity	NPD230	Phase 1
0.6886	Remote Similarity	NPD6355	Discontinued
0.6885	Remote Similarity	NPD7229	Phase 3
0.6884	Remote Similarity	NPD7435	Discontinued
0.6882	Remote Similarity	NPD5762	Approved
0.6882	Remote Similarity	NPD5763	Approved
0.6875	Remote Similarity	NPD422	Phase 1
0.6867	Remote Similarity	NPD6233	Phase 2
0.686	Remote Similarity	NPD4110	Phase 3
0.686	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD8434	Phase 2
0.6857	Remote Similarity	NPD1512	Approved
0.6857	Remote Similarity	NPD6273	Approved
0.6857	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD6653	Approved
0.6836	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD4140	Approved
0.6816	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD6798	Discontinued
0.68	Remote Similarity	NPD7447	Phase 1
0.68	Remote Similarity	NPD5401	Approved
0.6798	Remote Similarity	NPD7028	Phase 2
0.679	Remote Similarity	NPD2983	Phase 2
0.679	Remote Similarity	NPD2982	Phase 2
0.679	Remote Similarity	NPD4749	Approved
0.6786	Remote Similarity	NPD5735	Approved
0.678	Remote Similarity	NPD7827	Phase 1
0.6778	Remote Similarity	NPD2978	Approved
0.6778	Remote Similarity	NPD2977	Approved
0.6766	Remote Similarity	NPD7870	Phase 2
0.6766	Remote Similarity	NPD7871	Phase 2
0.6765	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD7874	Approved
0.676	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.675	Remote Similarity	NPD6823	Phase 2
0.6747	Remote Similarity	NPD4625	Phase 3
0.6744	Remote Similarity	NPD1549	Phase 2
0.6743	Remote Similarity	NPD4357	Discontinued
0.6743	Remote Similarity	NPD7212	Phase 2
0.6743	Remote Similarity	NPD7213	Phase 3
0.6743	Remote Similarity	NPD6799	Approved
0.6742	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD7906	Approved
0.6734	Remote Similarity	NPD6778	Approved
0.6734	Remote Similarity	NPD6779	Approved
0.6734	Remote Similarity	NPD6776	Approved
0.6734	Remote Similarity	NPD6780	Approved
0.6734	Remote Similarity	NPD6782	Approved
0.6734	Remote Similarity	NPD6781	Approved
0.6734	Remote Similarity	NPD6777	Approved
0.6731	Remote Similarity	NPD5283	Phase 1
0.673	Remote Similarity	NPD1548	Phase 1
0.6728	Remote Similarity	NPD2981	Phase 2
0.6727	Remote Similarity	NPD3018	Phase 2
0.6716	Remote Similarity	NPD7696	Phase 3
0.6716	Remote Similarity	NPD7698	Approved
0.6716	Remote Similarity	NPD7697	Approved
0.6705	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6704	Remote Similarity	NPD6599	Discontinued
0.6702	Remote Similarity	NPD8156	Discontinued
0.6686	Remote Similarity	NPD1933	Approved
0.6686	Remote Similarity	NPD4340	Discontinued
0.6686	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD7039	Approved
0.6684	Remote Similarity	NPD7038	Approved
0.6683	Remote Similarity	NPD8320	Phase 1
0.6683	Remote Similarity	NPD8319	Approved
0.6667	Remote Similarity	NPD3748	Approved
0.6667	Remote Similarity	NPD6971	Discontinued
0.6667	Remote Similarity	NPD7466	Approved
0.6667	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5588	Approved
0.6667	Remote Similarity	NPD7843	Approved
0.6667	Remote Similarity	NPD3926	Phase 2
0.6667	Remote Similarity	NPD7701	Phase 2
0.6667	Remote Similarity	NPD7585	Approved
0.665	Remote Similarity	NPD7801	Approved
0.6649	Remote Similarity	NPD8251	Approved
0.6649	Remote Similarity	NPD8099	Discontinued
0.6649	Remote Similarity	NPD8252	Approved
0.6648	Remote Similarity	NPD5353	Approved
0.6646	Remote Similarity	NPD7157	Approved
0.663	Remote Similarity	NPD3382	Approved
0.663	Remote Similarity	NPD919	Approved
0.663	Remote Similarity	NPD3384	Approved
0.663	Remote Similarity	NPD3383	Approved

Structure

NPC59516 OpenBabel07101719522D 67 73 0 0 1 0 0 0 0 0999 V2000 0.8660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5584 2.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6924 6.9297 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 1.7321 0.0000 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 -5.1962 -3.0000 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 -6.0000 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 6.8263 3.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9603 4.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 2.2272 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 2.5981 -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 5.9603 3.9297 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 4.1808 3.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5116 3.0933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6924 3.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8263 5.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 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 1.7321 -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 7.6924 4.9297 0.0000 C 0 0 0 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 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0943 3.4297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -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 -1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5584 5.4297 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 0.8660 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5584 3.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8263 6.4297 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 0.8660 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 4.9898 2.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 4.4945 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 -2.5000 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 1 56 1 0 0 0 0 2 57 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 0 0 0 0 6 61 1 0 0 0 0 7 11 2 0 0 0 0 7 24 1 0 0 0 0 8 12 2 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 14 2 0 0 0 0 10 25 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 24 2 0 0 0 0 15 32 1 0 0 0 0 16 25 2 0 0 0 0 16 33 1 0 0 0 0 17 26 2 0 0 0 0 17 34 1 0 0 0 0 18 26 1 0 0 0 0 18 35 2 0 0 0 0 19 27 2 0 0 0 0 19 36 1 0 0 0 0 20 27 1 0 0 0 0 20 37 2 0 0 0 0 21 64 1 0 0 0 0 22 63 1 0 0 0 0 23 62 1 0 0 0 0 28 21 1 1 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 22 1 1 0 0 0 29 45 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 31 50 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 41 2 0 0 0 0 34 58 1 0 0 0 0 35 41 1 0 0 0 0 35 59 1 0 0 0 0 36 46 2 0 0 0 0 36 60 1 0 0 0 0 37 46 1 0 0 0 0 37 61 1 0 0 0 0 38 23 1 6 0 0 0 38 47 1 0 0 0 0 38 65 1 0 0 0 0 39 51 2 0 0 0 0 39 62 1 0 0 0 0 40 52 2 0 0 0 0 40 66 1 0 0 0 0 41 53 1 0 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 42 54 1 6 0 0 0 43 48 1 0 0 0 0 43 55 1 1 0 0 0 44 26 1 6 0 0 0 44 63 1 0 0 0 0 45 27 1 6 0 0 0 45 64 1 0 0 0 0 46 67 1 0 0 0 0 47 66 1 1 0 0 0 48 65 1 0 0 0 0 48 67 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	17755817
ChEMBL	CHEMBL2251620
ZINC

Physicochemical Properties

Molecular Weight:	932.31
ALogP:	-3.4363
MLogP:	4.65
XLogP:	2.932
# Rotatable Bonds:	30
Polar Surface Area:	246.05
# H-Bond Aceptor:	9
# H-Bond Donor:	5
# Rings:	7
# Heavy Atoms:	67

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