NPASS Natural Product

Natural Product: NPC71266

Natural Product ID:	NPC71266
Common Name:	Protocatechuamide
IUPAC Name:	3,4-dihydroxybenzamide
Synonyms:	Protocatechuamide
Molecular Formula:	C7H7NO3
Standard InCHIKey:	GNWREYFHYLIYJE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H7NO3/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3,9-10H,(H2,8,11)
Canonical SMILES:	OC(=N)c1ccc(c(c1)O)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
NPO25433	Rhizoma fagopyri cymosi	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
Ki	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2739	Individual Protein	Tyrosinase	Mus musculus	Ki	=	3700	nM	19524439

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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 NPC71266 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	160
0.1-0.2	1410
0.2-0.3	5799
0.3-0.4	8180
0.4-0.5	4644
0.5-0.6	7528
0.6-0.7	2721
0.7-0.8	427
0.8-0.85	19
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
0.7248	Intermediate Similarity	NPC3358
0.7248	Intermediate Similarity	NPC138117
0.7248	Intermediate Similarity	NPC210497
0.7248	Intermediate Similarity	NPC94139
0.7248	Intermediate Similarity	NPC147284

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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 NPC71266 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	139
0.1-0.2	889
0.2-0.3	1405
0.3-0.4	2945
0.4-0.5	2311
0.5-0.6	1117
0.6-0.7	284
0.7-0.8	65
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6327	Remote Similarity	NPD52	Approved
0.6327	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD7526	Approved
0.6328	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.6336	Remote Similarity	NPD3143	Discontinued

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Structure

External Identifiers

PubChem CID	148675
ChEMBL	CHEMBL550361
ZINC

Physicochemical Properties

Molecular Weight:	153.04
ALogP:	-1.0022
MLogP:	1.79
XLogP:	0.942
# Rotatable Bonds:	4
Polar Surface Area:	84.54
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	1
# Heavy Atoms:	11

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