Citrubuntin

Details

• Internal ID: 9c1654b8-d807-4c29-83ef-e8078a0cfd8c
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-methoxy-6-[(1E)-3-methylbuta-1,3-dienyl]chromen-2-one
• SMILES (Canonical): CC(=C)C=CC1=C(C=C2C(=C1)C=CC(=O)O2)OC
• SMILES (Isomeric): CC(=C)/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC
• InChI: InChI=1S/C15H14O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4-9H,1H2,2-3H3/b5-4+
• InChI Key: GHVNFLHFOPJJNP-SNAWJCMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.90

Synonyms

• Suberodiene
• Dehydrosuberosin
• CHEBI:173747
• DTXSID401161457
• 7-methoxy-6-[(1E)-3-methylbuta-1,3-dienyl]chromen-2-one
• 7-Methoxy-6-(3-methyl-1,3-butadienyl)-2H-1-benzopyran-2-one, 9CI
• 7-Methoxy-6-[(1E)-3-methyl-1,3-butadien-1-yl]-2H-1-benzopyran-2-one
• 74794-83-5

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	97.19%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.39%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.43%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.17%	94.00%
CHEMBL2581	P07339	Cathepsin D	87.55%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.66%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.99%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.96%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.46%	89.00%

Plants that contains it

• Citrus maxima

Cross-Links

• PubChem: 14077807
• LOTUS: LTS0119865
• wikiData: Q76423572