NPASS Natural Product

Natural Product: NPC8187

Natural Product ID:	NPC8187
Common Name:	Methyl Propanoate
IUPAC Name:	methyl propanoate
Synonyms:
Molecular Formula:	C4H8O2
Standard InCHIKey:	RJUFJBKOKNCXHH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3
Canonical SMILES:	CCC(=O)OC
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
NPO10477	Bomboo juice	NA	NA	NA		TCMSP*
NPO1315	Sinomenium acutum	Species	Menispermaceae	Eukaryota		TCM_Taiwan*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[17314143]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	PMID[24421258]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota		TCM_Taiwan*
NPO29714	Puerariae flos	NA	NA	NA		TCMSP*
NPO31073	Ligusticum chuanxiong	Species	Apiaceae	Eukaryota		TCM_Taiwan*
NPO5111	Thalictrum acutifolium	Species	Ranunculaceae	Eukaryota		TCM_Taiwan*

Showing 1 to 8 of 8 entries

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Biological Activity

Activity Type	# Activity
Potency	3

Activity Type	# Activity
Others	3

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Target ID	Target Type	Target Name	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified	Potency	196.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	49463.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	4905.2	nM	PubChem BioAssay data set

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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 NPC8187 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	2863
0.1-0.2	19011
0.2-0.3	7246
0.3-0.4	1185
0.4-0.5	342
0.5-0.6	138
0.6-0.7	64
0.7-0.8	26
0.8-0.85	8
0.85-0.9	2
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC237869
0.56	Remote Similarity	NPC43196
0.5625	Remote Similarity	NPC307739
0.5625	Remote Similarity	NPC76217
0.5625	Remote Similarity	NPC228727

Showing 1 to 5 of 143 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 NPC8187 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3450
0.1-0.2	4478
0.2-0.3	747
0.3-0.4	302
0.4-0.5	113
0.5-0.6	40
0.6-0.7	24
0.7-0.8	5
0.8-0.85	2
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	NPD7356	Approved
0.56	Remote Similarity	NPD7357	Approved
0.5625	Remote Similarity	NPD8202	Approved
0.5625	Remote Similarity	NPD8205	Approved
0.5652	Remote Similarity	NPD8547	Phase 2

Showing 1 to 5 of 48 entries

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Structure

External Identifiers

PubChem CID	11124
ChEMBL	CHEMBL3183973
ZINC

Physicochemical Properties

Molecular Weight:	88.05
ALogP:	0.0973
MLogP:	1.68
XLogP:	0.494
# Rotatable Bonds:	4
Polar Surface Area:	26.3
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	6

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