NPASS Natural Product

Natural Product: NPC59846

Natural Product ID:	NPC59846
Common Name:	Methylcyclopentane
IUPAC Name:	methylcyclopentane
Synonyms:	Methyl-Cyclopentane; Methylcyclopentane
Molecular Formula:	C6H12
Standard InCHIKey:	GDOPTJXRTPNYNR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3
Canonical SMILES:	CC1CCCC1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	PMID[24421258]
NPO15835	Glycyrrhiza	Species	Fabaceae	Eukaryota		TCMSP*
NPO29719	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota		TCMSP*

Biological Activity

Activity Type	# Activity
Potency	14

Activity Type	# Activity
Individual Protein	4
Others	10

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified		Potency	54068.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	60137.3	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	60137.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	75708.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	21525	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	67475.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	42948	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency	13581.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	12104.4	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	24151.4	nM	PubChem BioAssay data set
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency	10788	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	215.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	24151.4	nM	PubChem BioAssay data set

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 NPC59846 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	5598
0.1-0.2	19773
0.2-0.3	4921
0.3-0.4	473
0.4-0.5	96
0.5-0.6	20
0.6-0.7	7
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7778	Intermediate Similarity	NPC110911
0.6667	Remote Similarity	NPC27501
0.6667	Remote Similarity	NPC14312
0.64	Remote Similarity	NPC172053
0.6364	Remote Similarity	NPC252008
0.619	Remote Similarity	NPC152459
0.6111	Remote Similarity	NPC142492
0.6111	Remote Similarity	NPC150271
0.5806	Remote Similarity	NPC248190
0.5625	Remote Similarity	NPC121215

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC59846 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3871
0.1-0.2	4614
0.2-0.3	582
0.3-0.4	80
0.4-0.5	14
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

External Identifiers

PubChem CID	7296
ChEMBL	CHEMBL30940
ZINC

Physicochemical Properties

Molecular Weight:	84.09
ALogP:	0.0686
MLogP:	2.12
XLogP:	3.353
# Rotatable Bonds:	1
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	6

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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