6-Isopropyl-3-methylbenzene-1,2,4-triol

Details

• Internal ID: da60d5aa-c8ef-4785-9fb3-374eeebf1d79
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 3-methyl-6-propan-2-ylbenzene-1,2,4-triol
• SMILES (Canonical): CC1=C(C=C(C(=C1O)O)C(C)C)O
• SMILES (Isomeric): CC1=C(C=C(C(=C1O)O)C(C)C)O
• InChI: InChI=1S/C10H14O3/c1-5(2)7-4-8(11)6(3)9(12)10(7)13/h4-5,11-13H,1-3H3
• InChI Key: APPAVPSXDLRIOC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.30

Synonyms

• Multiflotriol
• 6-isopropyl-3-methylbenzene-1,2,4-triol
• DTXSID50348409
• 6-Isopropyl-3-methyl-benzene-1,2,4-triol
• 3-Methyl-6-(propan-2-yl)benzene-1,2,4-triol
• 1,2,4-benzenetriol, 3-methyl-6-(1-methylethyl)-
• InChI=1/C10H14O3/c1-5(2)7-4-8(11)6(3)9(12)10(7)13/h4-5,11-13H,1-3H

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	94.69%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.14%	99.15%
CHEMBL2581	P07339	Cathepsin D	91.09%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.55%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	83.78%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.08%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.90%	97.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.77%	93.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.44%	93.65%

Plants that contains it

• Vellozia caput-ardeae
• Zataria multiflora

Cross-Links

• PubChem: 637108
• LOTUS: LTS0039595
• wikiData: Q103816937