2-methoxy-5-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]cyclohexa-1,5-dien-1-ol

Details

• Internal ID: d7c69006-05e3-45da-93ff-b6205e2f2025
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: 2-methoxy-5-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]cyclohexa-1,5-dien-1-ol
• InChI: InChI=1S/C16H18O3/c1-10-12-5-3-4-6-14(12)19-16(10)11-7-8-15(18-2)13(17)9-11/h3-6,9-10,16-17H,7-8H2,1-2H3/t10-,16-/m0/s1
• InChI Key: LEDONMHGHMBVFN-QFYYESIMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₃
• Molecular Weight: 258.31 g/mol
• Exact Mass: 258.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.60

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	98.10%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.45%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.85%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	87.15%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.01%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	83.92%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.38%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.33%	94.45%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	81.94%	95.55%

Plants that contains it

• Dalbergia melanoxylon

Cross-Links

• PubChem: 163194295
• LOTUS: LTS0053189
• wikiData: Q105150505