Mesuol

Details

• Internal ID: 7d81cbd4-0e80-464f-9c6e-db868498a5fc
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
• IUPAC Name: 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-4-phenylchromen-2-one
• SMILES (Canonical): CC(C)C(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
• SMILES (Isomeric): CC(C)C(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
• InChI: InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3
• InChI Key: IWUNXYBEJCJQHB-UHFFFAOYSA-N
• Popularity: 38 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

• 16981-20-7
• 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-4-phenylchromen-2-one
• CHEMBL197069
• NSC130114
• NSC 130114
• 5,7-DIHYDROXY-8-(3-METHYL-2-BUTENYL)-6-(2-METHYLPROPANOYL)-4-PHENYL-2H-1-BENZOPYRAN-2-ONE
• 2H-1-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-
• 5,7-Dihydroxy-8-(3-methylbut-2-enyl)-6-isobutyryl-4-phenylcoumarin
• DTXSID50168760
• CHEBI:188086
• HY-N3294
• BDBM50172748
• LMPK12100019
• AKOS032948270
• C24-H24-O5
• NSC-130114
• CS-0023830
• Coumarin,7-dihydroxy-6-isobutyryl-8-(3-methyl-2-butenyl)-4-phenyl-
• 2,7-Dihydroxy-6-isobutyryl-8-(3-methyl-but-2-enyl)-4-phenyl-chromen-5-one
• 5,7-dihydroxy-6-(isobutyryl)-8-(3-methylbut-2-enyl)-4-phenyl-2h-chromen-2-one
• 5,7-Dihydroxy-6-isobutyryl-8-(3-methyl-but-2-enyl)-4-phenyl-chromen-2-one
• 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-4-phenyl-chromen-2-one
• 2H-1-Benzopyran-2-one,7-dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-

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	99.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.00%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.30%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.18%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.73%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.35%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.87%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	86.90%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.57%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.95%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.84%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.74%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.42%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.60%	96.95%

Plants that contains it

• Mammea siamensis
• Mesua ferrea

Cross-Links

• PubChem: 5277586
• NPASS: NPC94794
• ChEMBL: CHEMBL197069
• LOTUS: LTS0217392
• wikiData: Q83038382