NPASS Natural Product

Natural Product: NPC279661

Natural Product ID:	NPC279661
Common Name:	2-Amino-Hexanedioic Acid
IUPAC Name:	2-azaniumyl-6-hydroxy-6-oxohexanoate
Synonyms:	2-Amino-Hexanedioic Acid
Molecular Formula:	C6H11NO4
Standard InCHIKey:	OYIFNHCXNCRBQI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
Canonical SMILES:	OC(=O)CCCC(C(=O)O)N
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[19309105]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[8764822]
NPO18321	Medicago sativa	Species	Fabaceae	Eukaryota		TCM_Taiwan*
NPO18321	Medicago sativa	Species	Fabaceae	Eukaryota		HerDing*
NPO29132	Agaricus campestris	Species	Agaricaceae	Eukaryota		TCM_Taiwan*
NPO29132	Agaricus campestris	Species	Agaricaceae	Eukaryota		HerDing*
NPO22109	Streptomyces clavuligerus	Species	Streptomycetaceae	Bacteria		StreptomeDB*
NPO29132	Agaricus campestris	Species	Agaricaceae	Eukaryota		TCMID*
NPO18321	Medicago sativa	Species	Fabaceae	Eukaryota		TCMID*
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota		PMID[23475189]
NPO14821	Sus scrofa domesticus	Species	Suidae	Eukaryota		DOI[10.1007/s11306-012-0441-5]
NPO14821	Sus scrofa domesticus	Species	Suidae	Eukaryota		PMID[25518943]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	DOI[10.1007/s11306-012-0464-y]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Protein Complex	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1496	Protein Complex	Glutamate NMDA receptor	Rattus norvegicus	IC50	=	13000	nM	1533422

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 NPC279661 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	95
0.1-0.2	15418
0.2-0.3	12212
0.3-0.4	2380
0.4-0.5	505
0.5-0.6	157
0.6-0.7	80
0.7-0.8	31
0.8-0.85	5
0.85-0.9	5
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC183845
0.88	High Similarity	NPC112890
0.88	High Similarity	NPC316231
0.88	High Similarity	NPC324825
0.86	High Similarity	NPC140872
0.86	High Similarity	NPC93081
0.8163	Intermediate Similarity	NPC323974
0.8033	Intermediate Similarity	NPC188231
0.8033	Intermediate Similarity	NPC222327
0.8	Intermediate Similarity	NPC327698
0.8	Intermediate Similarity	NPC118459
0.7959	Intermediate Similarity	NPC276294
0.7719	Intermediate Similarity	NPC278209
0.7593	Intermediate Similarity	NPC137958
0.7593	Intermediate Similarity	NPC273330
0.7586	Intermediate Similarity	NPC189301
0.7586	Intermediate Similarity	NPC176164
0.7458	Intermediate Similarity	NPC276928
0.7458	Intermediate Similarity	NPC64250
0.7458	Intermediate Similarity	NPC254541
0.7458	Intermediate Similarity	NPC268927
0.7458	Intermediate Similarity	NPC320598
0.7407	Intermediate Similarity	NPC174246
0.7407	Intermediate Similarity	NPC43204
0.7407	Intermediate Similarity	NPC245027
0.7407	Intermediate Similarity	NPC84636
0.7407	Intermediate Similarity	NPC62045
0.7407	Intermediate Similarity	NPC226027
0.7407	Intermediate Similarity	NPC162620
0.7358	Intermediate Similarity	NPC101249
0.7333	Intermediate Similarity	NPC68974
0.7288	Intermediate Similarity	NPC302003
0.7288	Intermediate Similarity	NPC245346
0.7288	Intermediate Similarity	NPC11433
0.7273	Intermediate Similarity	NPC50457
0.72	Intermediate Similarity	NPC326992
0.72	Intermediate Similarity	NPC168375
0.72	Intermediate Similarity	NPC121517
0.7143	Intermediate Similarity	NPC155512
0.7069	Intermediate Similarity	NPC2801
0.7018	Intermediate Similarity	NPC190184
0.7018	Intermediate Similarity	NPC197087
0.6981	Remote Similarity	NPC329263
0.697	Remote Similarity	NPC15864
0.6949	Remote Similarity	NPC325985
0.6935	Remote Similarity	NPC118429
0.6923	Remote Similarity	NPC291186
0.6923	Remote Similarity	NPC167986
0.6912	Remote Similarity	NPC315897
0.6875	Remote Similarity	NPC278881
0.6792	Remote Similarity	NPC132307
0.6792	Remote Similarity	NPC126925
0.6792	Remote Similarity	NPC325097
0.6719	Remote Similarity	NPC226453
0.6719	Remote Similarity	NPC103130
0.6667	Remote Similarity	NPC38463
0.6667	Remote Similarity	NPC208793
0.6667	Remote Similarity	NPC314221
0.6667	Remote Similarity	NPC285322
0.6667	Remote Similarity	NPC60424
0.6613	Remote Similarity	NPC321536
0.6567	Remote Similarity	NPC107224
0.6545	Remote Similarity	NPC49952
0.6545	Remote Similarity	NPC136476
0.6538	Remote Similarity	NPC53449
0.6538	Remote Similarity	NPC66043
0.6515	Remote Similarity	NPC327985
0.6508	Remote Similarity	NPC143722
0.65	Remote Similarity	NPC322573
0.6471	Remote Similarity	NPC18188
0.6452	Remote Similarity	NPC190385
0.6452	Remote Similarity	NPC319279
0.6429	Remote Similarity	NPC136159
0.6429	Remote Similarity	NPC185084
0.6418	Remote Similarity	NPC196359
0.6418	Remote Similarity	NPC135539
0.6418	Remote Similarity	NPC221764
0.6418	Remote Similarity	NPC78312
0.64	Remote Similarity	NPC116709
0.64	Remote Similarity	NPC272614
0.64	Remote Similarity	NPC21290
0.6379	Remote Similarity	NPC315977
0.6379	Remote Similarity	NPC125736
0.6349	Remote Similarity	NPC327748
0.6349	Remote Similarity	NPC317143
0.6349	Remote Similarity	NPC316826
0.6349	Remote Similarity	NPC321468
0.6316	Remote Similarity	NPC153370
0.629	Remote Similarity	NPC318260
0.629	Remote Similarity	NPC317147
0.6275	Remote Similarity	NPC63621
0.6269	Remote Similarity	NPC287693
0.625	Remote Similarity	NPC213876
0.625	Remote Similarity	NPC329564
0.625	Remote Similarity	NPC185755
0.625	Remote Similarity	NPC327170
0.625	Remote Similarity	NPC309658
0.6232	Remote Similarity	NPC322274
0.6232	Remote Similarity	NPC133183
0.6226	Remote Similarity	NPC237525
0.6226	Remote Similarity	NPC326212
0.6212	Remote Similarity	NPC106216
0.6212	Remote Similarity	NPC88898
0.6212	Remote Similarity	NPC289691
0.6207	Remote Similarity	NPC170739
0.6207	Remote Similarity	NPC93888
0.6207	Remote Similarity	NPC152451
0.6207	Remote Similarity	NPC193989
0.6207	Remote Similarity	NPC270805
0.6182	Remote Similarity	NPC198301
0.6167	Remote Similarity	NPC263065
0.6167	Remote Similarity	NPC189178
0.6122	Remote Similarity	NPC328710
0.6122	Remote Similarity	NPC18224
0.6119	Remote Similarity	NPC174304
0.6119	Remote Similarity	NPC325597
0.6119	Remote Similarity	NPC50047
0.6056	Remote Similarity	NPC328457
0.6029	Remote Similarity	NPC325534
0.6	Remote Similarity	NPC322946
0.6	Remote Similarity	NPC200550
0.6	Remote Similarity	NPC155156
0.597	Remote Similarity	NPC315744
0.5968	Remote Similarity	NPC327831
0.5968	Remote Similarity	NPC102815
0.5965	Remote Similarity	NPC297220
0.5942	Remote Similarity	NPC118524
0.5932	Remote Similarity	NPC328378
0.5909	Remote Similarity	NPC302188
0.5902	Remote Similarity	NPC317815
0.5902	Remote Similarity	NPC333075
0.5902	Remote Similarity	NPC274499
0.5902	Remote Similarity	NPC8488
0.589	Remote Similarity	NPC320221
0.5882	Remote Similarity	NPC472609
0.5862	Remote Similarity	NPC204364
0.5862	Remote Similarity	NPC181588
0.5857	Remote Similarity	NPC319046
0.5833	Remote Similarity	NPC114990
0.5818	Remote Similarity	NPC226265
0.5818	Remote Similarity	NPC254482
0.5818	Remote Similarity	NPC219143
0.5818	Remote Similarity	NPC326808
0.5818	Remote Similarity	NPC110533
0.5818	Remote Similarity	NPC317691
0.5811	Remote Similarity	NPC327272
0.5806	Remote Similarity	NPC60672
0.5806	Remote Similarity	NPC316889
0.5806	Remote Similarity	NPC322091
0.5806	Remote Similarity	NPC321118
0.5802	Remote Similarity	NPC90476
0.5802	Remote Similarity	NPC69374
0.58	Remote Similarity	NPC175342
0.5775	Remote Similarity	NPC126779
0.5769	Remote Similarity	NPC219340
0.5769	Remote Similarity	NPC134782
0.5769	Remote Similarity	NPC9294
0.5763	Remote Similarity	NPC327542
0.5763	Remote Similarity	NPC193872
0.5758	Remote Similarity	NPC177191
0.5738	Remote Similarity	NPC29950
0.5738	Remote Similarity	NPC19576
0.569	Remote Similarity	NPC228932
0.569	Remote Similarity	NPC198196
0.5667	Remote Similarity	NPC286989
0.5652	Remote Similarity	NPC160661
0.5645	Remote Similarity	NPC329495

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC279661 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	111
0.1-0.2	4566
0.2-0.3	3294
0.3-0.4	772
0.4-0.5	280
0.5-0.6	68
0.6-0.7	53
0.7-0.8	12
0.8-0.85	1
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.88	High Similarity	NPD9044	Approved
0.88	High Similarity	NPD9016	Clinical (unspecified phase)
0.86	High Similarity	NPD8808	Approved
0.86	High Similarity	NPD8809	Approved
0.8163	Intermediate Similarity	NPD9019	Approved
0.7593	Intermediate Similarity	NPD8871	Approved
0.7593	Intermediate Similarity	NPD8872	Phase 3
0.7407	Intermediate Similarity	NPD9018	Approved
0.7407	Intermediate Similarity	NPD9017	Approved
0.7358	Intermediate Similarity	NPD8866	Approved
0.7358	Intermediate Similarity	NPD8867	Approved
0.7321	Intermediate Similarity	NPD8851	Phase 1
0.7288	Intermediate Similarity	NPD8865	Approved
0.7241	Intermediate Similarity	NPD8981	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD8980	Approved
0.7241	Intermediate Similarity	NPD8979	Approved
0.7018	Intermediate Similarity	NPD8785	Approved
0.6935	Remote Similarity	NPD9014	Approved
0.6923	Remote Similarity	NPD8805	Approved
0.6923	Remote Similarity	NPD9421	Phase 1
0.6923	Remote Similarity	NPD8804	Approved
0.6912	Remote Similarity	NPD1825	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD8798	Approved
0.6721	Remote Similarity	NPD9433	Approved
0.6719	Remote Similarity	NPD9047	Approved
0.6719	Remote Similarity	NPD9048	Approved
0.6719	Remote Similarity	NPD9046	Phase 3
0.6719	Remote Similarity	NPD9045	Approved
0.6667	Remote Similarity	NPD8610	Approved
0.6667	Remote Similarity	NPD9454	Approved
0.6567	Remote Similarity	NPD9451	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD9676	Phase 3
0.6471	Remote Similarity	NPD8623	Phase 1
0.6452	Remote Similarity	NPD9439	Approved
0.6452	Remote Similarity	NPD9023	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD9438	Approved
0.6429	Remote Similarity	NPD8973	Approved
0.6429	Remote Similarity	NPD8850	Approved
0.6429	Remote Similarity	NPD6944	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD8972	Approved
0.6418	Remote Similarity	NPD9231	Phase 3
0.6418	Remote Similarity	NPD9233	Phase 3
0.6418	Remote Similarity	NPD9232	Phase 2
0.6418	Remote Similarity	NPD8868	Approved
0.64	Remote Similarity	NPD8210	Phase 3
0.64	Remote Similarity	NPD8211	Approved
0.6338	Remote Similarity	NPD9217	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD631	Approved
0.6333	Remote Similarity	NPD630	Approved
0.6316	Remote Similarity	NPD8614	Approved
0.6269	Remote Similarity	NPD9201	Clinical (unspecified phase)
0.625	Remote Similarity	NPD632	Discontinued
0.625	Remote Similarity	NPD8801	Approved
0.625	Remote Similarity	NPD8982	Approved
0.623	Remote Similarity	NPD8971	Approved
0.6207	Remote Similarity	NPD9021	Approved
0.6207	Remote Similarity	NPD8947	Approved
0.6207	Remote Similarity	NPD8624	Approved
0.6207	Remote Similarity	NPD8803	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD8946	Approved
0.6207	Remote Similarity	NPD8802	Approved
0.6167	Remote Similarity	NPD9204	Approved
0.6167	Remote Similarity	NPD9205	Approved
0.6133	Remote Similarity	NPD617	Approved
0.6119	Remote Similarity	NPD348	Approved
0.6111	Remote Similarity	NPD8609	Approved
0.6111	Remote Similarity	NPD366	Approved
0.6034	Remote Similarity	NPD8873	Approved
0.6029	Remote Similarity	NPD8952	Approved
0.6	Remote Similarity	NPD9441	Phase 2
0.5942	Remote Similarity	NPD1429	Clinical (unspecified phase)
0.5942	Remote Similarity	NPD886	Clinical (unspecified phase)
0.5915	Remote Similarity	NPD2220	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD9656	Approved
0.5902	Remote Similarity	NPD8849	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD8810	Clinical (unspecified phase)
0.5857	Remote Similarity	NPD4241	Registered
0.5857	Remote Similarity	NPD337	Discontinued
0.5833	Remote Similarity	NPD2682	Approved
0.5833	Remote Similarity	NPD2262	Clinical (unspecified phase)
0.5818	Remote Similarity	NPD8214	Approved
0.5818	Remote Similarity	NPD8216	Approved
0.5818	Remote Similarity	NPD8217	Clinical (unspecified phase)
0.5818	Remote Similarity	NPD8215	Approved
0.5775	Remote Similarity	NPD4242	Approved
0.5769	Remote Similarity	NPD9385	Clinical (unspecified phase)
0.5738	Remote Similarity	NPD61	Approved
0.5738	Remote Similarity	NPD8846	Approved
0.5738	Remote Similarity	NPD8847	Approved
0.5696	Remote Similarity	NPD9307	Phase 1
0.569	Remote Similarity	NPD9020	Approved
0.5632	Remote Similarity	NPD573	Clinical (unspecified phase)
0.5614	Remote Similarity	NPD9062	Phase 2

Structure

External Identifiers

PubChem CID	59366488;469
ChEMBL	CHEMBL433238
ZINC

Physicochemical Properties

Molecular Weight:	161.07
ALogP:	-1.9278
MLogP:	1.57
XLogP:	-2.991
# Rotatable Bonds:	8
Polar Surface Area:	100.62
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	0
# Heavy Atoms:	11

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