NPASS Natural Product

Natural Product: NPC17244

Natural Product ID:	NPC17244
Common Name:	(R)-Aminocarnitine
IUPAC Name:	(3R)-3-amino-4-(trimethylazaniumyl)butanoate
Synonyms:	(R)-Aminocarnitine
Molecular Formula:	C7H16N2O2
Standard InCHIKey:	DAWBGYHPBBDHMQ-ZCFIWIBFSA-N
Standard InCHI:	InChI=1S/C7H16N2O2/c1-9(2,3)5-6(8)4-7(10)11/h6H,4-5,8H2,1-3H3/t6-/m1/s1
Canonical SMILES:	N[C@@H](C[N+](C)(C)C)CC(=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
NPO568	Peganum nigellastrum	Species	Nitrariaceae	Eukaryota				UNPD*
NPO4291	Laurencia brongniartii	Species	Rhodomelaceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
IC50	11
Others	10

Activity Type	# Activity
Cell Line	1
Individual Protein	6
Organism	10
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	36	%	3612690
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	11	%	3612690
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	90	%	3612690
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	59	%	3612690
NPT91	Cell Line	KB	Homo sapiens	IC50	=	970	nM	21504156
NPT1375	Individual Protein	Carnitine palmitoyltransferase 2	Homo sapiens	IC50	=	3900	nM	21504156
NPT1376	Individual Protein	Carnitine palmitoyltransferase 1B	Rattus norvegicus	IC50	=	27300	nM	21504156
NPT1377	Individual Protein	Carnitine palmitoyltransferase 2	Rattus norvegicus	IC50	=	5100	nM	21504156
NPT1378	Individual Protein	Carnitine O-palmitoyltransferase 1, muscle isoform	Homo sapiens	IC50	>	100000	nM	21504156
NPT1379	Individual Protein	Carnitine O-palmitoyltransferase 1, liver isoform	Homo sapiens	IC50	=	76400	nM	21504156
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	16	%	21504156
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	88	%	21504156
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	1034	%	21504156
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	244	%	21504156
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	684	%	21504156
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	68	%	21504156
NPT1377	Individual Protein	Carnitine palmitoyltransferase 2	Rattus norvegicus	IC50	=	800	nM	21504156
NPT2	Others	Unspecified		IC50	=	5400	nM	21504156
NPT2	Others	Unspecified		IC50	=	12000	nM	21504156
NPT2	Others	Unspecified		IC50	=	3200	nM	21504156

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 NPC17244 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	1566
0.1-0.2	21903
0.2-0.3	5959
0.3-0.4	1005
0.4-0.5	290
0.5-0.6	140
0.6-0.7	24
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7333	Intermediate Similarity	NPC229838
0.7083	Intermediate Similarity	NPC66043
0.6863	Remote Similarity	NPC329263
0.6724	Remote Similarity	NPC278209
0.6667	Remote Similarity	NPC18188
0.6667	Remote Similarity	NPC177191
0.6429	Remote Similarity	NPC202525
0.64	Remote Similarity	NPC237525
0.64	Remote Similarity	NPC326992
0.64	Remote Similarity	NPC326212
0.64	Remote Similarity	NPC168375
0.64	Remote Similarity	NPC121517
0.6379	Remote Similarity	NPC10915
0.6316	Remote Similarity	NPC245768
0.6226	Remote Similarity	NPC118459
0.6226	Remote Similarity	NPC327698
0.6154	Remote Similarity	NPC291186
0.6154	Remote Similarity	NPC167986
0.614	Remote Similarity	NPC155156
0.614	Remote Similarity	NPC200550
0.6038	Remote Similarity	NPC126925
0.6038	Remote Similarity	NPC132307
0.6038	Remote Similarity	NPC325097
0.6038	Remote Similarity	NPC198301
0.6	Remote Similarity	NPC38463
0.6	Remote Similarity	NPC136159
0.5965	Remote Similarity	NPC273330
0.5965	Remote Similarity	NPC137958
0.5932	Remote Similarity	NPC316889
0.5932	Remote Similarity	NPC321118
0.5926	Remote Similarity	NPC208793
0.5926	Remote Similarity	NPC285322
0.5893	Remote Similarity	NPC93081
0.5893	Remote Similarity	NPC153370
0.5893	Remote Similarity	NPC140872
0.5882	Remote Similarity	NPC322274
0.5873	Remote Similarity	NPC143722
0.5833	Remote Similarity	NPC327831
0.5833	Remote Similarity	NPC2801
0.5818	Remote Similarity	NPC198196
0.5818	Remote Similarity	NPC297220
0.5806	Remote Similarity	NPC176164
0.5806	Remote Similarity	NPC189301
0.5789	Remote Similarity	NPC245027
0.5789	Remote Similarity	NPC84636
0.5789	Remote Similarity	NPC174246
0.5789	Remote Similarity	NPC316231
0.5789	Remote Similarity	NPC226027
0.5789	Remote Similarity	NPC62045
0.5789	Remote Similarity	NPC43204
0.5789	Remote Similarity	NPC328378
0.5789	Remote Similarity	NPC112890
0.5789	Remote Similarity	NPC324825
0.5789	Remote Similarity	NPC162620
0.5781	Remote Similarity	NPC322206
0.5769	Remote Similarity	NPC53449
0.5763	Remote Similarity	NPC325180
0.5763	Remote Similarity	NPC35816
0.5763	Remote Similarity	NPC197087
0.5763	Remote Similarity	NPC190184
0.5738	Remote Similarity	NPC325985
0.5735	Remote Similarity	NPC81647
0.5714	Remote Similarity	NPC316826
0.5714	Remote Similarity	NPC321468
0.5714	Remote Similarity	NPC317143
0.5714	Remote Similarity	NPC254541
0.5714	Remote Similarity	NPC327748
0.5714	Remote Similarity	NPC321536
0.5694	Remote Similarity	NPC327272
0.569	Remote Similarity	NPC198398
0.569	Remote Similarity	NPC125736
0.569	Remote Similarity	NPC27359
0.569	Remote Similarity	NPC295832
0.5672	Remote Similarity	NPC325534
0.5672	Remote Similarity	NPC287693
0.5652	Remote Similarity	NPC133183
0.5645	Remote Similarity	NPC318260
0.5645	Remote Similarity	NPC317147
0.5625	Remote Similarity	NPC114517
0.5625	Remote Similarity	NPC329564
0.5625	Remote Similarity	NPC327170
0.5614	Remote Similarity	NPC327542
0.5606	Remote Similarity	NPC57420
0.56	Remote Similarity	NPC272614
0.56	Remote Similarity	NPC21290
0.56	Remote Similarity	NPC116709

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC17244 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	5121
0.2-0.3	2951
0.3-0.4	636
0.4-0.5	221
0.5-0.6	113
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD9230	Discontinued
0.6923	Remote Similarity	NPD5382	Phase 2
0.6667	Remote Similarity	NPD8623	Phase 1
0.6275	Remote Similarity	NPD8609	Approved
0.6154	Remote Similarity	NPD8804	Approved
0.6154	Remote Similarity	NPD8805	Approved
0.6061	Remote Similarity	NPD1429	Clinical (unspecified phase)
0.6038	Remote Similarity	NPD8798	Approved
0.5968	Remote Similarity	NPD9671	Phase 2
0.5968	Remote Similarity	NPD9670	Phase 2
0.5965	Remote Similarity	NPD8871	Approved
0.5965	Remote Similarity	NPD8872	Phase 3
0.5926	Remote Similarity	NPD8610	Approved
0.5893	Remote Similarity	NPD8614	Approved
0.5893	Remote Similarity	NPD8808	Approved
0.5893	Remote Similarity	NPD8809	Approved
0.5818	Remote Similarity	NPD9020	Approved
0.5806	Remote Similarity	NPD9433	Approved
0.5806	Remote Similarity	NPD8784	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD9044	Approved
0.5789	Remote Similarity	NPD9017	Approved
0.5789	Remote Similarity	NPD9016	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD9018	Approved
0.5763	Remote Similarity	NPD8785	Approved
0.5763	Remote Similarity	NPD9660	Approved
0.5763	Remote Similarity	NPD8851	Phase 1
0.5714	Remote Similarity	NPD398	Approved
0.5714	Remote Similarity	NPD400	Approved
0.5714	Remote Similarity	NPD399	Approved
0.569	Remote Similarity	NPD9225	Phase 3
0.569	Remote Similarity	NPD9226	Approved
0.5672	Remote Similarity	NPD8952	Approved
0.5636	Remote Similarity	NPD9658	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD902	Approved
0.56	Remote Similarity	NPD8211	Approved
0.56	Remote Similarity	NPD8210	Phase 3

Structure

External Identifiers

PubChem CID	121830
ChEMBL	CHEMBL2114397
ZINC

Physicochemical Properties

Molecular Weight:	160.12
ALogP:	-2.8085
MLogP:	1.79
XLogP:	-1.808
# Rotatable Bonds:	9
Polar Surface Area:	66.15
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	11

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