NPASS Natural Product

Natural Product: NPC168521

Natural Product ID:	NPC168521
Common Name:	2-Chloro-5-Methoxy-3-Methylcyclohexa-2,5-Diene-1,4-Dione
IUPAC Name:	2-chloro-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
Synonyms:
Molecular Formula:	C8H7ClO3
Standard InCHIKey:	SXCLPOXHBILXEY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H7ClO3/c1-4-7(9)5(10)3-6(12-2)8(4)11/h3H,1-2H3
Canonical SMILES:	COC1=CC(=O)C(=C(C1=O)C)Cl
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
NPO33440	Xylaria sp.	Species	Xylariaceae	Eukaryota				PMID[17892262]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	1350	nM	19334707
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1840	nM	19334707

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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 NPC168521 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	75
0.1-0.2	4770
0.2-0.3	16784
0.3-0.4	7525
0.4-0.5	1511
0.5-0.6	179
0.6-0.7	32
0.7-0.8	10
0.8-0.85	2
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
0.5614	Remote Similarity	NPC292463
0.5614	Remote Similarity	NPC216921
0.5625	Remote Similarity	NPC297280
0.5625	Remote Similarity	NPC173157
0.5636	Remote Similarity	NPC101147

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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 NPC168521 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	103
0.1-0.2	4519
0.2-0.3	3924
0.3-0.4	504
0.4-0.5	97
0.5-0.6	9
0.6-0.7	4
0.7-0.8	1
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
0.5789	Remote Similarity	NPD4756	Discovery
0.5942	Remote Similarity	NPD3704	Approved
0.597	Remote Similarity	NPD2664	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD9090	Phase 3
0.6667	Remote Similarity	NPD6108	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	23634447
ChEMBL	CHEMBL253141
ZINC

Physicochemical Properties

Molecular Weight:	186.01
ALogP:	0.6178
MLogP:	1.9
XLogP:	0.77
# Rotatable Bonds:	4
Polar Surface Area:	43.37
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	12

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