3,6-Dihydroxy-2-propylbenzaldehyde

Details

• Internal ID: a960c2d7-46c0-40fa-a077-d06abb3c1b4c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 3,6-dihydroxy-2-propylbenzaldehyde
• SMILES (Canonical): CCCC1=C(C=CC(=C1C=O)O)O
• SMILES (Isomeric): CCCC1=C(C=CC(=C1C=O)O)O
• InChI: InChI=1S/C10H12O3/c1-2-3-7-8(6-11)10(13)5-4-9(7)12/h4-6,12-13H,2-3H2,1H3
• InChI Key: BZEUPWLVFWCNBV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.60

Synonyms

• RefChem:91755
• CHEBI:225343

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
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	98.72%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.20%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.53%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.16%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	81.41%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.37%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.33%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 123332515
• LOTUS: LTS0232149
• wikiData: Q103817171