7-[2,3-Dihydroxy-3-methyl-4-(4-methylidene-5-oxooxolan-2-yl)butoxy]chromen-2-one

Details

• Internal ID: 38a342f0-2980-46e3-952b-7642c77a9b68
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[2,3-dihydroxy-3-methyl-4-(4-methylidene-5-oxooxolan-2-yl)butoxy]chromen-2-one
• SMILES (Canonical): CC(CC1CC(=C)C(=O)O1)(C(COC2=CC3=C(C=C2)C=CC(=O)O3)O)O
• SMILES (Isomeric): CC(CC1CC(=C)C(=O)O1)(C(COC2=CC3=C(C=C2)C=CC(=O)O3)O)O
• InChI: InChI=1S/C19H20O7/c1-11-7-14(25-18(11)22)9-19(2,23)16(20)10-24-13-5-3-12-4-6-17(21)26-15(12)8-13/h3-6,8,14,16,20,23H,1,7,9-10H2,2H3
• InChI Key: PAEJQAZGOHBJQI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₇
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.12090297 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.80

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
CHEMBL2581	P07339	Cathepsin D	98.03%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.95%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	97.77%	92.51%
CHEMBL1951	P21397	Monoamine oxidase A	96.53%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.84%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.72%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.91%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.48%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	91.35%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.89%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.01%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.00%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.83%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.78%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.55%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.43%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.10%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.87%	100.00%
CHEMBL2535	P11166	Glucose transporter	80.87%	98.75%

Plants that contains it

• Clausena excavata

Cross-Links

• PubChem: 11792854
• LOTUS: LTS0071166
• wikiData: Q105204479