NPASS Natural Product

Natural Product: NPC146422

Natural Product ID:	NPC146422
Common Name:	Dopamine
IUPAC Name:	4-(2-aminoethyl)benzene-1,2-diol
Synonyms:	Carbilev; Dopamine; Intropin; Parcopa; Sinemet
Molecular Formula:	C8H11NO2
Standard InCHIKey:	VYFYYTLLBUKUHU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
Canonical SMILES:	NCCc1ccc(c(c1)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO11363	Piper argyrophyllum	Species	Piperaceae	Eukaryota		UNPD*
NPO15165	Magnolia borealis	Species	Magnoliaceae	Eukaryota		UNPD*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[20669995]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[17031479]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[15080725]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cerebrospinal fluid	PMID[12834252]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]
NPO27952	Rhizoma dioscoreae	NA	NA	NA		TCMSP*
NPO29621	Portulacae herba	NA	NA	NA		TCMSP*
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota		TM-MC*

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Biological Activity

Activity Type	# Activity
AC50	3
EC50	73
ED50	4
IC50	52
Kd	8
Ki	115
Others	89
Potency	89

Activity Type	# Activity
Cell Line	3
Individual Protein	287
Organism	33
Others	92
Protein Family	18

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		Activity	=	86	%	26515039
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		22387.2	nM	PubChem BioAssay data set
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Potency	=	58.1	nM kg-1	7277389
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Potency	=	125	nM kg-1	7277389
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED15	=	2.7	ug kg-1	6980283
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED30	=	5.5	nM	3528490
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED15	=	3.5	ug kg-1	2878077
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED30	=	151	ug kg-1	2878077
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED20	=	378	ug kg-1	2878077
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED15	=	2.7	ug kg-1	7411552

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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 NPC146422 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	118
0.1-0.2	1073
0.2-0.3	5218
0.3-0.4	8592
0.4-0.5	4899
0.5-0.6	7581
0.6-0.7	2825
0.7-0.8	524
0.8-0.85	39
0.85-0.9	14
0.9-0.95	6
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7459	Intermediate Similarity	NPC150919
0.7459	Intermediate Similarity	NPC200988
0.7459	Intermediate Similarity	NPC145023
0.7459	Intermediate Similarity	NPC164386
0.7459	Intermediate Similarity	NPC293619

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC146422 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	116
0.1-0.2	735
0.2-0.3	1182
0.3-0.4	2524
0.4-0.5	2429
0.5-0.6	1548
0.6-0.7	472
0.7-0.8	111
0.8-0.85	28
0.85-0.9	12
0.9-0.95	2
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6818	Remote Similarity	NPD1817	Approved
0.6818	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD4103	Phase 2
0.6818	Remote Similarity	NPD1818	Approved
0.6818	Remote Similarity	NPD1820	Approved

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Structure

External Identifiers

PubChem CID	681
ChEMBL	CHEMBL59
ZINC

Physicochemical Properties

Molecular Weight:	153.08
ALogP:	-1.4033
MLogP:	2.01
XLogP:	0.57
# Rotatable Bonds:	5
Polar Surface Area:	66.48
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	11

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