2-[(2R)-2-methoxypropyl]-5-methylbenzene-1,4-diol

Details

• Internal ID: 233890da-87ef-4934-8e73-b97f0ec36d25
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 2-[(2R)-2-methoxypropyl]-5-methylbenzene-1,4-diol
• SMILES (Canonical): CC1=CC(=C(C=C1O)CC(C)OC)O
• SMILES (Isomeric): CC1=CC(=C(C=C1O)C[C@@H](C)OC)O
• InChI: InChI=1S/C11H16O3/c1-7-4-11(13)9(6-10(7)12)5-8(2)14-3/h4,6,8,12-13H,5H2,1-3H3/t8-/m1/s1
• InChI Key: OJOKJVGGOVOIJJ-MRVPVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.10

Synonyms

There are no found synonyms.

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	96.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.10%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.88%	99.15%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	88.67%	92.68%
CHEMBL4208	P20618	Proteasome component C5	86.75%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	86.48%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.75%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.71%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.60%	90.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.19%	92.62%

Plants that contains it

• Nigella sativa

Cross-Links

• PubChem: 162964672
• LOTUS: LTS0215942
• wikiData: Q105193183