NPASS Natural Product

Natural Product: NPC247769

Natural Product ID:	NPC247769
Common Name:	Verongiaquinol
IUPAC Name:	2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide
Synonyms:	Verongiaquinol
Molecular Formula:	C8H7Br2NO3
Standard InCHIKey:	OPJJYFWUWHEWDE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H7Br2NO3/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(Br)C(=O)C(=C1)Br
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
NPO10995	Aplysina aerophoba	Species	Aplysinidae	Eukaryota				PMID[8786366]

Biological Activity

Activity Type	# Activity
IC50	14

Activity Type	# Activity
Others	14

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	IC50	=	5400	nM	10.1007/s00044-011-9621-5
NPT2	Others	Unspecified	IC50	=	15700	nM	10.1007/s00044-011-9621-5
NPT2	Others	Unspecified	IC50	=	58000	nM	10.1007/s00044-011-9621-5
NPT2	Others	Unspecified	IC50	=	3900	nM	10.1007/s00044-011-9670-9
NPT2	Others	Unspecified	IC50	=	15600	nM	10.1007/s00044-011-9670-9
NPT2	Others	Unspecified	IC50	=	74300	nM	10.1007/s00044-011-9670-9
NPT2	Others	Unspecified	IC50	=	26100	nM	10.1007/s00044-011-9670-9
NPT2	Others	Unspecified	IC50	=	31900	nM	10.1007/s00044-011-9674-5
NPT2	Others	Unspecified	IC50	=	46100	nM	10.1007/s00044-011-9611-7
NPT2	Others	Unspecified	IC50	=	1500	nM	18955520
NPT2	Others	Unspecified	IC50	=	2000	nM	21458113
NPT2	Others	Unspecified	IC50	=	4800	nM	21458113
NPT2	Others	Unspecified	IC50	=	11800	nM	21458113
NPT2	Others	Unspecified	IC50	=	10400	nM	21458113

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 NPC247769 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	42
0.1-0.2	2615
0.2-0.3	20304
0.3-0.4	7009
0.4-0.5	876
0.5-0.6	40
0.6-0.7	2
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	NPC82674
0.6173	Remote Similarity	NPC313911
0.6173	Remote Similarity	NPC314854
0.5915	Remote Similarity	NPC86789
0.5753	Remote Similarity	NPC263732
0.5641	Remote Similarity	NPC471022
0.5634	Remote Similarity	NPC245650

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC247769 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	57
0.1-0.2	2528
0.2-0.3	5710
0.3-0.4	794
0.4-0.5	69
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	100324
ChEMBL	CHEMBL458693
ZINC

Physicochemical Properties

Molecular Weight:	322.88
ALogP:	0.7852
MLogP:	1.68
XLogP:	1.614
# Rotatable Bonds:	6
Polar Surface Area:	81.38
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	14

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