Cedrelopsin

Details

• Internal ID: 9a03e0b6-ad8b-4e76-b81e-f9d9cf81072c
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
• IUPAC Name: 7-hydroxy-6-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
• SMILES (Canonical): CC(=CCC1=C2C(=CC(=C1O)OC)C=CC(=O)O2)C
• SMILES (Isomeric): CC(=CCC1=C2C(=CC(=C1O)OC)C=CC(=O)O2)C
• InChI: InChI=1S/C15H16O4/c1-9(2)4-6-11-14(17)12(18-3)8-10-5-7-13(16)19-15(10)11/h4-5,7-8,17H,6H2,1-3H3
• InChI Key: IIEIJMSDKBAFFP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.50

Synonyms

• 19397-28-5
• 7-hydroxy-6-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
• SCHEMBL24075603
• AKOS032949121
• 7-hydroxy-6-methoxy-8-(3-methylbut-2-enyl) coumarin
• NCGC00385654-01!7-hydroxy-6-methoxy-8-(3-methylbut-2-enyl)chromen-2-one

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	98.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.76%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.13%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.60%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.56%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.43%	85.14%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.62%	98.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.57%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.75%	96.95%
CHEMBL1937	Q92769	Histone deacetylase 2	84.50%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.31%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.88%	99.15%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.75%	92.62%
CHEMBL3194	P02766	Transthyretin	80.61%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.30%	97.21%

Plants that contains it

• Cedrelopsis grevei
• Citrus maxima
• Clausena excavata
• Harrisonia perforata

Cross-Links

• PubChem: 12302592
• LOTUS: LTS0175193
• wikiData: Q104399992