3-Methoxy-5-(prop-2-en-1-yl)benzene-1,2-diol

Details

• Internal ID: c8b149c2-1bd9-452f-804e-9dbf0fc3d6b5
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3-methoxy-5-prop-2-enylbenzene-1,2-diol
• SMILES (Canonical): COC1=CC(=CC(=C1O)O)CC=C
• SMILES (Isomeric): COC1=CC(=CC(=C1O)O)CC=C
• InChI: InChI=1S/C10H12O3/c1-3-4-7-5-8(11)10(12)9(6-7)13-2/h3,5-6,11-12H,1,4H2,2H3
• InChI Key: BHIIRUKUMCZDIB-UHFFFAOYSA-N
• Popularity: 8 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): 49.70 Ų
• XlogP: 2.30

Synonyms

• 3-Methoxy-5-(prop-2-en-1-yl)benzene-1,2-diol
• 3-methoxy-5-prop-2-enylbenzene-1,2-diol
• 1,2-Benzenediol, 3-methoxy-5-(2-propenyl)-
• Eugenolol
• SCHEMBL18338811
• DTXSID80464323

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	98.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.80%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.06%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.52%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	89.00%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.32%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.08%	95.17%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.94%	98.11%
CHEMBL4208	P20618	Proteasome component C5	85.56%	90.00%
CHEMBL2581	P07339	Cathepsin D	84.00%	98.95%
CHEMBL3194	P02766	Transthyretin	82.29%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.51%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.28%	92.62%

Plants that contains it

• Bulbine capitata

Cross-Links

• PubChem: 11389746
• LOTUS: LTS0077933
• wikiData: Q105134707