NPASS Natural Product

Natural Product: NPC304836

Natural Product ID:	NPC304836
Common Name:	2-Nitroethanol
IUPAC Name:	2-nitroethanol
Synonyms:	2-Nitro-Ethanol
Molecular Formula:	C2H5NO3
Standard InCHIKey:	KIPMDPDAFINLIV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2
Canonical SMILES:	OCCN(=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
NPO7255	Pterocarpus indicus	Species	Fabaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Potency	17

Activity Type	# Activity
Cell Line	1
Individual Protein	7
Organism	1
Others	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	79432.8	nM	PubChem BioAssay data set
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	56234.1	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT3	Individual Protein	Thioredoxin glutathione reductase	Schistosoma mansoni	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		16511.3	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		100000	nM	PubChem BioAssay data set
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency		4466.8	nM	PubChem BioAssay data set
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		4579.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		51384.4	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		40500.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		72021.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		22952.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2277.5	nM	PubChem BioAssay data set

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 NPC304836 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	13644
0.1-0.2	15430
0.2-0.3	1423
0.3-0.4	341
0.4-0.5	41
0.5-0.6	8
0.6-0.7	2
0.7-0.8	0
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
0.6129	Remote Similarity	NPC262962
0.6053	Remote Similarity	NPC124886
0.5714	Remote Similarity	NPC325909

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC304836 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3849
0.1-0.2	4397
0.2-0.3	669
0.3-0.4	191
0.4-0.5	43
0.5-0.6	12
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5882	Remote Similarity	NPD9060	Approved
0.5714	Remote Similarity	NPD7370	Approved

Structure

External Identifiers

PubChem CID	12252
ChEMBL	CHEMBL324774
ZINC

Physicochemical Properties

Molecular Weight:	91.03
ALogP:	-0.0012
MLogP:	1.24
XLogP:	-0.527
# Rotatable Bonds:	4
Polar Surface Area:	63.37
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	6

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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