8-Methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-ol

Details

• Internal ID: 7be56265-511d-4d1e-89e7-8cfb24cd6d0a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-ol
• SMILES (Canonical): CC(=CCCC1(C=CC2=C(O1)C(=CC(=C2)O)OC)C)C
• SMILES (Isomeric): CC(=CCCC1(C=CC2=C(O1)C(=CC(=C2)O)OC)C)C
• InChI: InChI=1S/C17H22O3/c1-12(2)6-5-8-17(3)9-7-13-10-14(18)11-15(19-4)16(13)20-17/h6-7,9-11,18H,5,8H2,1-4H3
• InChI Key: LBPYYESORPCEGV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 4.40

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	99.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.03%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.44%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.43%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.11%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.69%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	88.28%	94.73%
CHEMBL4208	P20618	Proteasome component C5	87.01%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.97%	92.94%
CHEMBL4040	P28482	MAP kinase ERK2	84.73%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.55%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.33%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.72%	94.75%

Plants that contains it

• Wigandia urens

Cross-Links

• PubChem: 9993496
• LOTUS: LTS0178313
• wikiData: Q105149538