NPASS Natural Product

Natural Product: NPC13426

Natural Product ID:	NPC13426
Common Name:	2-(2-Hydroxyphenyl)Acetate
IUPAC Name:	2-(2-hydroxyphenyl)acetic acid
Synonyms:	2-(2-Hydroxyphenyl)Acetate; 2-(2-Hydroxyphenyl)Acetic Acid
Molecular Formula:	C8H8O3
Standard InCHIKey:	CCVYRRGZDBSHFU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Canonical SMILES:	OC(=O)Cc1ccccc1O
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	Reference
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota		TM-MC*
NPO14763	Aloe ferox	Species	Asphodelaceae	Eukaryota		TM-MC*
NPO16076	Penicillium chrysogenum	Species	Aspergillaceae	Eukaryota	mycelium	PMID[21381678]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		PMID[13658992]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[19812218]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[21330412]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[24023812]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]
NPO2837	Aloe spicata	Species	Asphodelaceae	Eukaryota		TM-MC*
NPO29669	Phyllanthi fructus	NA	NA	NA		TCMSP*

Showing 1 to 10 of 11 entries

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Biological Activity

Activity Type	# Activity
IC50	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
NPT41	Individual Protein	Aldose reductase	Homo sapiens	IC50	=	3500	nM	17870536

Showing 1 to 1 of 1 entries

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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 NPC13426 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	158
0.1-0.2	891
0.2-0.3	2496
0.3-0.4	7585
0.4-0.5	6650
0.5-0.6	6324
0.6-0.7	5572
0.7-0.8	1082
0.8-0.85	116
0.85-0.9	12
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7857	Intermediate Similarity	NPC11824
0.7864	Intermediate Similarity	NPC8392
0.7876	Intermediate Similarity	NPC322358
0.7881	Intermediate Similarity	NPC174991
0.7885	Intermediate Similarity	NPC475078

Showing 1 to 5 of 200 entries

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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 NPC13426 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	169
0.1-0.2	856
0.2-0.3	1292
0.3-0.4	2637
0.4-0.5	2285
0.5-0.6	1278
0.6-0.7	528
0.7-0.8	102
0.8-0.85	12
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.675	Remote Similarity	NPD9614	Approved
0.675	Remote Similarity	NPD9618	Approved
0.6752	Remote Similarity	NPD2067	Discontinued
0.6752	Remote Similarity	NPD1792	Phase 2
0.6765	Remote Similarity	NPD7421	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	11970
ChEMBL	CHEMBL240714
ZINC

Physicochemical Properties

Molecular Weight:	152.05
ALogP:	-0.6653
MLogP:	2.01
XLogP:	1.273
# Rotatable Bonds:	4
Polar Surface Area:	57.53
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	11

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