NPASS Natural Product

Natural Product: NPC218357

Natural Product ID:	NPC218357
Common Name:	2-Ethylhexanal
IUPAC Name:	2-ethylhexanal
Synonyms:
Molecular Formula:	C8H16O
Standard InCHIKey:	LGYNIFWIKSEESD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
Canonical SMILES:	CCCCC(C=O)CC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11411	Gossypium herbaceum	Species	Malvaceae	Eukaryota	TCMID*
NPO12935	Thymus quinquecostatus	Species	Lamiaceae	Eukaryota	TM-MC*
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	TM-MC*

Showing 1 to 3 of 3 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Potency	8

Activity Type	# Activity
Cell Line	1
Individual Protein	3
Others	4

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency		77742.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		5792.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		55519.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		19527.9	nM	PubChem BioAssay data set
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	31.6	nM	PubChem BioAssay data set
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	1000	nM	PubChem BioAssay data set
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set

Showing 1 to 7 of 7 entries

Previous1Next

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 NPC218357 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	289
0.1-0.2	12320
0.2-0.3	10759
0.3-0.4	6202
0.4-0.5	1075
0.5-0.6	172
0.6-0.7	53
0.7-0.8	17
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC32351
0.561	Remote Similarity	NPC155872
0.5625	Remote Similarity	NPC163751
0.5625	Remote Similarity	NPC110234
0.5625	Remote Similarity	NPC21844

Showing 1 to 5 of 112 entries

Previous1 2 3 4 5…23Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC218357 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	517
0.1-0.2	6130
0.2-0.3	1822
0.3-0.4	554
0.4-0.5	117
0.5-0.6	16
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5682	Remote Similarity	NPD9635	Discontinued
0.5778	Remote Similarity	NPD387	Clinical (unspecified phase)
0.5957	Remote Similarity	NPD343	Approved
0.5957	Remote Similarity	NPD345	Approved
0.5957	Remote Similarity	NPD344	Approved

Showing 1 to 5 of 10 entries

Previous1 2Next

Structure

External Identifiers

PubChem CID	31241
ChEMBL	CHEMBL1558074
ZINC

Physicochemical Properties

Molecular Weight:	128.12
ALogP:	-0.8429
MLogP:	2.23
XLogP:	3.156
# Rotatable Bonds:	7
Polar Surface Area:	17.07
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	9

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs