3-(4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methylprop-2-enal

Details

• Internal ID: 03a4c9a7-70d3-42f8-ae25-49217e6d25eb
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 3-(4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methylprop-2-enal
• SMILES (Canonical): CC1CC(OC2=C1C=CC(=C2)C)C=C(C)C=O
• SMILES (Isomeric): CC1CC(OC2=C1C=CC(=C2)C)C=C(C)C=O
• InChI: InChI=1S/C15H18O2/c1-10-4-5-14-12(3)8-13(6-11(2)9-16)17-15(14)7-10/h4-7,9,12-13H,8H2,1-3H3
• InChI Key: VBAFCHJKGNHIHJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.09%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.72%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.51%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.54%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.17%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.04%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.50%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.18%	91.19%

Plants that contains it

• Polyachyrus fuscus

Cross-Links

• PubChem: 129683993
• LOTUS: LTS0205731
• wikiData: Q105283115