4-(3-Hydroxybutyl)benzene-1,2-diol

Details

• Internal ID: c75d14ba-b10d-4ac1-8f80-577ff272afc4
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 4-(3-hydroxybutyl)benzene-1,2-diol
• SMILES (Canonical): CC(CCC1=CC(=C(C=C1)O)O)O
• SMILES (Isomeric): CC(CCC1=CC(=C(C=C1)O)O)O
• InChI: InChI=1S/C10H14O3/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h4-7,11-13H,2-3H2,1H3
• InChI Key: BCSAQTFHGURJII-UHFFFAOYSA-N
• Popularity: 2 references 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: 0.10

Synonyms

• 61152-58-7
• 1,2-Benzenediol, 4-(3-hydroxybutyl)-
• 4-(3,4-Dihydroxyphenyl)-2-butanol
• SCHEMBL1260613
• DTXSID50623344
• AKOS015261302
• EN300-187588

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	96.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.78%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.92%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	87.87%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.49%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.10%	90.71%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	84.10%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.23%	90.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.13%	96.37%
CHEMBL2535	P11166	Glucose transporter	80.87%	98.75%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.73%	97.23%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.26%	90.24%

Plants that contains it

• Taxus baccata

Cross-Links

• PubChem: 22183165
• LOTUS: LTS0100832
• wikiData: Q82527545