Penipanoid A

Details

• Internal ID: 589d8b9b-18d0-45cc-b10c-acbc42e9c4b1
• Taxonomy: Organoheterocyclic compounds > Azoles > Triazoles > Phenyltriazoles > Phenyl-1,2,4-triazoles
• IUPAC Name: 2-[5-[(4-hydroxyphenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid
• InChI: InChI=1S/C16H13N3O3/c20-12-7-5-11(6-8-12)9-15-17-10-18-19(15)14-4-2-1-3-13(14)16(21)22/h1-8,10,20H,9H2,(H,21,22)
• InChI Key: OLKCKDFOTMJWNW-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₃N₃O₃
• Molecular Weight: 295.29 g/mol
• Exact Mass: 295.09569129 g/mol
• Topological Polar Surface Area (TPSA): 88.20 Ų
• XlogP: 2.80

Synonyms

• CHEBI:68109
• 2-[5-(4-hydroxybenzyl)-1H-1,2,4-triazol-1-yl]benzoic acid
• CHEMBL1801926
• Q27136601

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.67%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.62%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.30%	95.50%
CHEMBL2581	P07339	Cathepsin D	93.25%	98.95%
CHEMBL2535	P11166	Glucose transporter	92.79%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.59%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.65%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.60%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.58%	99.17%
CHEMBL3891	P07384	Calpain 1	84.18%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53262703
• LOTUS: LTS0137570
• wikiData: Q27136601