NPASS Natural Product

Natural Product: NPC156768

Natural Product ID:	NPC156768
Common Name:	2-Ethylfuran
IUPAC Name:	2-ethylfuran
Synonyms:
Molecular Formula:	C6H8O
Standard InCHIKey:	HLPIHRDZBHXTFJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
Canonical SMILES:	CCc1ccco1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	TM-MC*
NPO11411	Gossypium herbaceum	Species	Malvaceae	Eukaryota	TCMID*
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	TM-MC*
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	TM-MC*
NPO2392	Hansenia weberbaueriana	Species	Apiaceae	Eukaryota	TM-MC*
NPO24644	Hansenia forbesii	Species	Apiaceae	Eukaryota	TM-MC*
NPO26429	Capsella bursa-pastoris	Species	Brassicaceae	Eukaryota	TCMID*
NPO28260	Senna alexandrina	Species	Fabaceae	Eukaryota	TM-MC*
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	TCMSP*
NPO2953	Ostericum grosseserratum	Species	Apiaceae	Eukaryota	TM-MC*

Showing 1 to 10 of 14 entries

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Biological Activity

Activity Type	# Activity
Others	6

Activity Type	# Activity
Organism	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	GI	=	4.3	%	14969531
NPT314	Organism	Bacillus cereus	Bacillus cereus	GI	=	0	%	14969531
NPT563	Organism	Escherichia coli O157:H7	Escherichia coli O157:H7	GI	=	0	%	14969531
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	GI	=	0	%	14969531
NPT565	Organism	Vibrio parahaemolyticus	Vibrio parahaemolyticus	GI	=	2.3	%	14969531
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	GI	=	1.6	%	14969531

Showing 1 to 6 of 6 entries

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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 NPC156768 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	202
0.1-0.2	2460
0.2-0.3	6850
0.3-0.4	7418
0.4-0.5	5030
0.5-0.6	7575
0.6-0.7	1198
0.7-0.8	129
0.8-0.85	16
0.85-0.9	7
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.688	Remote Similarity	NPC74612
0.688	Remote Similarity	NPC46536
0.688	Remote Similarity	NPC23086
0.688	Remote Similarity	NPC224657
0.6881	Remote Similarity	NPC95755

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 NPC156768 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	227
0.1-0.2	1287
0.2-0.3	2257
0.3-0.4	2939
0.4-0.5	1673
0.5-0.6	673
0.6-0.7	100
0.7-0.8	4
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5725	Remote Similarity	NPD4870	Approved
0.5725	Remote Similarity	NPD3847	Discontinued
0.5725	Remote Similarity	NPD155	Clinical (unspecified phase)
0.5732	Remote Similarity	NPD3926	Phase 2
0.5734	Remote Similarity	NPD2424	Discontinued

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	18554
ChEMBL	CHEMBL2269084
ZINC

Physicochemical Properties

Molecular Weight:	96.06
ALogP:	-0.3908
MLogP:	2.01
XLogP:	1.873
# Rotatable Bonds:	2
Polar Surface Area:	13.14
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	7

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