methyl (Z)-3-(2,2-dimethylchromen-6-yl)prop-2-enoate

Details

• Internal ID: 1ab266f8-500f-4806-9b2e-651c6c49c18b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: methyl (Z)-3-(2,2-dimethylchromen-6-yl)prop-2-enoate
• SMILES (Canonical): CC1(C=CC2=C(O1)C=CC(=C2)C=CC(=O)OC)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=CC(=C2)/C=C\C(=O)OC)C
• InChI: InChI=1S/C15H16O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4-10H,1-3H3/b7-5-
• InChI Key: AOZKTJDXDYSFAE-ALCCZGGFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.92%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.86%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.78%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.66%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.81%	96.09%
CHEMBL4208	P20618	Proteasome component C5	90.19%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.29%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.81%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.10%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.64%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.16%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.05%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.94%	89.50%

Plants that contains it

• Cullen plicatum
• Werneria nubigena

Cross-Links

• PubChem: 14463876
• LOTUS: LTS0075927
• wikiData: Q104916100