NPASS Natural Product

Natural Product: NPC82674

Natural Product ID:	NPC82674
Common Name:	Dichloroverongiaquinol
IUPAC Name:	2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide
Synonyms:	Dichloroverongiaquinol
Molecular Formula:	C8H7Cl2NO3
Standard InCHIKey:	JYWPCJDFYIJMEM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H7Cl2NO3/c9-4-1-8(14,3-6(11)12)2-5(10)7(4)13/h1-2,14H,3H2,(H2,11,12)
Canonical SMILES:	OC(=N)CC1(O)C=C(Cl)C(=O)C(=C1)Cl
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO29034	Suberea mollis	Species	Aplysinellidae	Eukaryota		Red Sea		PMID[21542602]
NPO29034	Suberea mollis	Species	Aplysinellidae	Eukaryota				PMID[21542602]

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Cell Line	1
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	15	mm	21542602
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	13000	nM	21542602

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 NPC82674 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	34
0.1-0.2	2479
0.2-0.3	20167
0.3-0.4	7206
0.4-0.5	958
0.5-0.6	41
0.6-0.7	3
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
0.7969	Intermediate Similarity	NPC247769
0.625	Remote Similarity	NPC313911
0.625	Remote Similarity	NPC314854
0.6	Remote Similarity	NPC86789
0.5833	Remote Similarity	NPC263732
0.5714	Remote Similarity	NPC245650
0.5714	Remote Similarity	NPC472613
0.5714	Remote Similarity	NPC471022
0.5652	Remote Similarity	NPC116930

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC82674 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	46
0.1-0.2	2167
0.2-0.3	5963
0.3-0.4	906
0.4-0.5	76
0.5-0.6	3
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	14726963
ChEMBL	CHEMBL1813813
ZINC

Physicochemical Properties

Molecular Weight:	234.98
ALogP:	0.6172
MLogP:	1.68
XLogP:	1.262
# Rotatable Bonds:	6
Polar Surface Area:	81.38
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	14

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs