NPASS Natural Product

Natural Product: NPC473536

Natural Product ID:	NPC473536
Common Name:	2-Methoxy-5-(1-Hydroxypentyl)-1,4-Benzoquinone
IUPAC Name:	2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
Synonyms:
Molecular Formula:	C12H16O4
Standard InCHIKey:	QEYTVHCFIMCNLT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H16O4/c1-3-4-5-10(14)9-6-8(13)7-11(16-2)12(9)15/h6-7,10,14H,3-5H2,1-2H3
Canonical SMILES:	CCCCC(C1=CC(=O)C=C(C1=O)OC)O
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	Collection Location	Collection Time	Reference
NPO25763	Miconia lepidota	Species	Melastomataceae	Eukaryota		Suriname rain forest		PMID[11170656]

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Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Organism	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	=	536	ug/ml	11141110
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	=	438	ug/ml	11754599
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	=	577	ug/ml	9599282
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	=	430	ug/ml	25647077

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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 NPC473536 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	87
0.1-0.2	862
0.2-0.3	3869
0.3-0.4	8483
0.4-0.5	10828
0.5-0.6	5033
0.6-0.7	1601
0.7-0.8	111
0.8-0.85	14
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
0.6842	Remote Similarity	NPC94337
0.6849	Remote Similarity	NPC40148
0.6854	Remote Similarity	NPC307112
0.6854	Remote Similarity	NPC70685
0.6854	Remote Similarity	NPC165162

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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 NPC473536 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	111
0.1-0.2	1636
0.2-0.3	3899
0.3-0.4	2500
0.4-0.5	691
0.5-0.6	271
0.6-0.7	48
0.7-0.8	3
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	NPD7637	Suspended
0.5603	Remote Similarity	NPD6054	Approved
0.5603	Remote Similarity	NPD6319	Approved
0.5607	Remote Similarity	NPD1237	Approved
0.5625	Remote Similarity	NPD5329	Approved

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Structure

External Identifiers

PubChem CID	10656752
ChEMBL	CHEMBL444781
ZINC

Physicochemical Properties

Molecular Weight:	224.10
ALogP:	-1.823
MLogP:	2.34
XLogP:	1.607
# Rotatable Bonds:	8
Polar Surface Area:	63.6
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	16

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