3,4-Dihydroxy-5-(1,2,2-trimethylcyclopentyl)benzaldehyde

Details

• Internal ID: 0a81043f-b6a3-4d73-b38e-4f7f1c67700d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3,4-dihydroxy-5-(1,2,2-trimethylcyclopentyl)benzaldehyde
• SMILES (Canonical): CC1(CCCC1(C)C2=C(C(=CC(=C2)C=O)O)O)C
• SMILES (Isomeric): CC1(CCCC1(C)C2=C(C(=CC(=C2)C=O)O)O)C
• InChI: InChI=1S/C15H20O3/c1-14(2)5-4-6-15(14,3)11-7-10(9-16)8-12(17)13(11)18/h7-9,17-18H,4-6H2,1-3H3
• InChI Key: IUWFWZPMJCHLDO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.90

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.15%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.60%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.35%	95.56%
CHEMBL233	P35372	Mu opioid receptor	93.50%	97.93%
CHEMBL4208	P20618	Proteasome component C5	91.00%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.96%	96.09%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	88.98%	98.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.84%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.73%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.43%	94.45%

Plants that contains it

• Herbertus aduncus

Cross-Links

• PubChem: 85389864
• LOTUS: LTS0171449
• wikiData: Q105120876