Isomesuol

Details

• Internal ID: 13de06ed-cec9-4fe6-9bd8-730c754c8f5d
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
• IUPAC Name: 5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromen-2-one
• SMILES (Canonical): CC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O
• SMILES (Isomeric): CC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O
• InChI: InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)19-17(15-8-6-5-7-9-15)12-18(25)29-24(19)20(23(16)28)21(26)14(3)4/h5-10,12,14,27-28H,11H2,1-4H3
• InChI Key: HFESPLMGUIFVMR-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₄O₅
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.16237386 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 5.60

Synonyms

• CHEMBL383592
• SCHEMBL16367909
• BDBM50172750
• 5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenyl-chromen-2-one
• 5,7-Dihydroxy-8-isobutyryl-6-(3-methyl-but-2-enyl)-4-phenyl-chromen-2-one
• 2H-1-Benzopyran-2-one, 5,7-dihydroxy-6-(3-methyl-2-butenyl)-8-(2-methyl-1-oxopropyl)-4-phenyl-
• 5,7-dihydroxy-6-(3-methyl-2-butenyl)-8-(2-methyl-1-oxopropyl)-4-phenyl-2 h -1-benzopyran-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
CHEMBL2581	P07339	Cathepsin D	99.37%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.37%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.19%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.15%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.67%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.32%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.78%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.27%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.57%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.01%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.66%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.64%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.42%	97.21%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.32%	91.71%
CHEMBL221	P23219	Cyclooxygenase-1	81.19%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.12%	85.14%

Plants that contains it

• Euphorbia tithymaloides

Cross-Links

• PubChem: 5277587
• LOTUS: LTS0230240
• wikiData: Q105027259