Odoratol

Details

• Internal ID: c80fe926-fdc6-4bcb-b862-d3b3110fc7b7
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
• IUPAC Name: 2-hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
• SMILES (Canonical): COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O
• SMILES (Isomeric): COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O
• InChI: InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3
• InChI Key: PPOABILDHKLUET-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₅
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.10

Synonyms

• 94943-12-1
• 2-hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
• alpha,2'-dihydroxy-4,4'-dimethoxydihydrochalcone
• C09807
• CHEBI:7729
• DTXSID80331829
• Q27107570

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.32%	91.11%
CHEMBL4208	P20618	Proteasome component C5	93.19%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.14%	99.17%
CHEMBL2535	P11166	Glucose transporter	92.56%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.90%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.05%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.79%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.60%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.15%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.44%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.90%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.17%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.83%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.60%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.25%	91.19%

Plants that contains it

• Cedrela fissilis
• Cedrela odorata
• Lathyrus odoratus
• Myristica malabarica
• Pterocarpus angolensis
• Virola surinamensis

Cross-Links

• PubChem: 442440
• LOTUS: LTS0163594
• wikiData: Q27107570