5,7-Dihydroxy-6-(3-hydroxy-3-methylbutyl)-8-(3-methylbut-2-enyl)chromen-4-one

Details

• Internal ID: fd41a7af-1e48-4d8d-bc11-99e4ef87e579
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-8-(3-methylbut-2-enyl)chromen-4-one
• SMILES (Canonical): CC(=CCC1=C2C(=C(C(=C1O)CCC(C)(C)O)O)C(=O)C=CO2)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C(=C1O)CCC(C)(C)O)O)C(=O)C=CO2)C
• InChI: InChI=1S/C19H24O5/c1-11(2)5-6-13-16(21)12(7-9-19(3,4)23)17(22)15-14(20)8-10-24-18(13)15/h5,8,10,21-23H,6-7,9H2,1-4H3
• InChI Key: WORZAOROCNGKIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.90

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	98.79%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.57%	89.34%
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.73%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	91.51%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.76%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.92%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.58%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.55%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.77%	86.92%

Plants that contains it

• Eriosema tuberosum

Cross-Links

• PubChem: 10806477
• LOTUS: LTS0241458
• wikiData: Q105309661