5-(3-Hydroxyprop-1-enyl)-3-methoxybenzene-1,2-diol

Details

• Internal ID: 6c9ae29c-71b9-4dab-a92a-8e09c519ab63
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 5-(3-hydroxyprop-1-enyl)-3-methoxybenzene-1,2-diol
• SMILES (Canonical): COC1=CC(=CC(=C1O)O)C=CCO
• SMILES (Isomeric): COC1=CC(=CC(=C1O)O)C=CCO
• InChI: InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3
• InChI Key: NPNAJGCZQBQWQZ-UHFFFAOYSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.90

Synonyms

• DTXSID501310998
• Q27158872

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	98.57%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.28%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.50%	86.33%
CHEMBL3194	P02766	Transthyretin	90.34%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.03%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.19%	99.17%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.44%	92.68%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.22%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	82.58%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.49%	86.92%
CHEMBL1255126	O15151	Protein Mdm4	80.90%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.76%	89.62%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 443704
• LOTUS: LTS0124018
• wikiData: Q27158872