(2R,4R)-3,4-dihydro-5-methoxy-2-methyl-2H-1-benzopyran-4-ol

Details

• Internal ID: 9b7b4d1f-a155-4529-8302-f4c7a941665f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2R,4R)-4-methoxy-2-methyl-3,4-dihydro-2H-chromen-5-ol
• SMILES (Canonical): CC1CC(C2=C(C=CC=C2O1)O)OC
• SMILES (Isomeric): C[C@@H]1C[C@H](C2=C(C=CC=C2O1)O)OC
• InChI: InChI=1S/C11H14O3/c1-7-6-10(13-2)11-8(12)4-3-5-9(11)14-7/h3-5,7,10,12H,6H2,1-2H3/t7-,10-/m1/s1
• InChI Key: RSQWUKMYBGIWCC-GMSGAONNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.80

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
CHEMBL1951	P21397	Monoamine oxidase A	96.42%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.57%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.00%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.92%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.97%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.61%	92.94%
CHEMBL2581	P07339	Cathepsin D	82.32%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.60%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.16%	94.00%
CHEMBL2535	P11166	Glucose transporter	80.29%	98.75%

Plants that contains it

• Aquilaria sinensis

Cross-Links

• PubChem: 46832478
• LOTUS: LTS0091996
• wikiData: Q105152600