NPASS Natural Product

Natural Product: NPC94980

Natural Product ID:	NPC94980
Common Name:	But-3-En-2-One
IUPAC Name:	but-3-en-2-one
Synonyms:
Molecular Formula:	C4H6O
Standard InCHIKey:	FUSUHKVFWTUUBE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
Canonical SMILES:	CC(=O)C=C
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
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	PMID[24421258]
NPO24529	Streptomyces griseoruber	Species	Streptomycetaceae	Bacteria		StreptomeDB*
NPO25094	Artemisia princeps	Species	Asteraceae	Eukaryota		TM-MC*
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota		TM-MC*
NPO29545	Capsici fructus	NA	NA	NA		TCMSP*
NPO29657	Zanthoxyli pericarpium	NA	NA	NA		TCMSP*
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota		TM-MC*
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota		TCM_Taiwan*
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota		TM-MC*

Showing 1 to 10 of 11 entries

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Biological Activity

Activity Type	# Activity
Potency	5

Activity Type	# Activity
Individual Protein	1
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency		60237.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		426.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26668.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8.4	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set

Showing 1 to 5 of 5 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 NPC94980 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	628
0.1-0.2	19946
0.2-0.3	8346
0.3-0.4	1579
0.4-0.5	291
0.5-0.6	78
0.6-0.7	18
0.7-0.8	2
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5625	Remote Similarity	NPC20903
0.5641	Remote Similarity	NPC8270
0.5641	Remote Similarity	NPC323278
0.5676	Remote Similarity	NPC254764
0.5676	Remote Similarity	NPC185839

Showing 1 to 5 of 39 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 NPC94980 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1008
0.1-0.2	7007
0.2-0.3	975
0.3-0.4	135
0.4-0.5	29
0.5-0.6	5
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

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5625	Remote Similarity	NPD8187	Phase 3
0.5714	Remote Similarity	NPD9090	Phase 3
0.6154	Remote Similarity	NPD9297	Discontinued
0.6154	Remote Similarity	NPD9091	Suspended

Showing 1 to 4 of 4 entries

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Structure

External Identifiers

PubChem CID	6570
ChEMBL	CHEMBL1600824
ZINC

Physicochemical Properties

Molecular Weight:	70.04
ALogP:	0.3469
MLogP:	1.79
XLogP:	0.474
# Rotatable Bonds:	2
Polar Surface Area:	17.07
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	5

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