(2R)-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromen-5-ol

Details

• Internal ID: 69f13e4d-7c01-4002-a009-403827b5e211
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2R)-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromen-5-ol
• SMILES (Canonical): CCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O
• SMILES (Isomeric): CCCC1=CC(=C2C=C[C@@](OC2=C1)(C)CCC=C(C)C)O
• InChI: InChI=1S/C19H26O2/c1-5-7-15-12-17(20)16-9-11-19(4,21-18(16)13-15)10-6-8-14(2)3/h8-9,11-13,20H,5-7,10H2,1-4H3/t19-/m1/s1
• InChI Key: AAXZFUQLLRMVOG-LJQANCHMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₂
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.193280068 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 5.80

Synonyms

• DTXSID601337082

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	98.60%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.36%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.50%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.49%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.47%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.96%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	85.90%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.70%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.68%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.64%	96.95%
CHEMBL4208	P20618	Proteasome component C5	82.25%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.14%	95.93%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.98%	85.30%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.97%	90.71%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.51%	83.57%

Plants that contains it

• Cannabis sativa

Cross-Links

• PubChem: 154929891
• LOTUS: LTS0073777
• wikiData: Q104908444