NPASS Natural Product

Natural Product: NPC118522

Natural Product ID:	NPC118522
Common Name:	L-Norepinephrine
IUPAC Name:	4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol
Synonyms:
Molecular Formula:	C8H11NO3
Standard InCHIKey:	SFLSHLFXELFNJZ-MRVPVSSYSA-N
Standard InCHI:	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1
Canonical SMILES:	NC[C@H](c1ccc(c(c1)O)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	Collection Location	Collection Time	Reference
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
Potency	33

Activity Type	# Activity
Individual Protein	24
Others	7
Protein-Protein Interaction	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		11917.3	nM	PubChem BioAssay data set
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		3162.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		14068.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		22387.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		14125.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		39810.7	nM	PubChem BioAssay data set
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency		112201.8	nM	PubChem BioAssay data set

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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 NPC118522 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	108
0.1-0.2	867
0.2-0.3	3507
0.3-0.4	9842
0.4-0.5	4466
0.5-0.6	7973
0.6-0.7	3608
0.7-0.8	483
0.8-0.85	18
0.85-0.9	8
0.9-0.95	7
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7339	Intermediate Similarity	NPC21890
0.7344	Intermediate Similarity	NPC309434
0.7344	Intermediate Similarity	NPC86198
0.7348	Intermediate Similarity	NPC257682
0.7348	Intermediate Similarity	NPC146355

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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 NPC118522 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	121
0.1-0.2	605
0.2-0.3	1216
0.3-0.4	2625
0.4-0.5	2474
0.5-0.6	1497
0.6-0.7	469
0.7-0.8	102
0.8-0.85	24
0.85-0.9	13
0.9-0.95	12
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6788	Remote Similarity	NPD1794	Approved
0.6788	Remote Similarity	NPD3094	Phase 2
0.6818	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD2653	Approved
0.6833	Remote Similarity	NPD288	Approved

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Structure

External Identifiers

PubChem CID	5814
ChEMBL	CHEMBL18824
ZINC

Physicochemical Properties

Molecular Weight:	169.07
ALogP:	-2.1696
MLogP:	1.9
XLogP:	-0.46
# Rotatable Bonds:	6
Polar Surface Area:	86.71
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	1
# Heavy Atoms:	12

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