NPASS Natural Product

Natural Product: NPC141986

Natural Product ID:	NPC141986
Common Name:	Pentan-2-One
IUPAC Name:	pentan-2-one
Synonyms:	Pentan-2-one
Molecular Formula:	C5H10O
Standard InCHIKey:	XNLICIUVMPYHGG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
Canonical SMILES:	CCCC(=O)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
NPO10766	Alpiniae officinarum rhizome	NA	NA	NA		TCMSP*
NPO11411	Gossypium herbaceum	Species	Malvaceae	Eukaryota		TCMID*
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota		TM-MC*
NPO11889	Dendrobium chrysanthum	Species	Orchidaceae	Eukaryota		TCMID*
NPO14763	Aloe ferox	Species	Asphodelaceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	PMID[24421258]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[24023812]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[20055983]
NPO23332.1	Dendrobium fimbriatum var. oculatum	Varieties	Orchidaceae	Eukaryota		TCMID*
NPO2837	Aloe spicata	Species	Asphodelaceae	Eukaryota		TM-MC*

Showing 1 to 10 of 12 entries

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Biological Activity

Activity Type	# Activity
Potency	7

Activity Type	# Activity
Others	7

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Target ID	Target Type	Target Name	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified	Potency	24336.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	27981	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	2169	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	389	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	43646.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	12301.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	24938.1	nM	PubChem BioAssay data set

Showing 1 to 7 of 7 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 NPC141986 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	3576
0.1-0.2	20003
0.2-0.3	5997
0.3-0.4	885
0.4-0.5	289
0.5-0.6	84
0.6-0.7	27
0.7-0.8	16
0.8-0.85	5
0.85-0.9	2
0.9-0.95	3
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC54016
0.5625	Remote Similarity	NPC307027
0.5652	Remote Similarity	NPC1502
0.5652	Remote Similarity	NPC152773
0.5652	Remote Similarity	NPC328688

Showing 1 to 5 of 71 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 NPC141986 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3608
0.1-0.2	4476
0.2-0.3	734
0.3-0.4	261
0.4-0.5	65
0.5-0.6	12
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

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD8190	Phase 2
0.5652	Remote Similarity	NPD8200	Phase 2
0.5667	Remote Similarity	NPD8590	Approved
0.5667	Remote Similarity	NPD8856	Phase 2
0.5714	Remote Similarity	NPD8990	Clinical (unspecified phase)

Showing 1 to 5 of 10 entries

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Structure

External Identifiers

PubChem CID	7895
ChEMBL	CHEMBL45345
ZINC

Physicochemical Properties

Molecular Weight:	86.07
ALogP:	-0.4558
MLogP:	1.9
XLogP:	1.007
# Rotatable Bonds:	4
Polar Surface Area:	17.07
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	6

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