Mesuagin

Details

• Internal ID: 29197f63-480c-412a-a324-edc50612aa82
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
• IUPAC Name: 5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
• SMILES (Canonical): CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
• SMILES (Isomeric): CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
• InChI: InChI=1S/C24H22O5/c1-13(2)20(26)19-21(27)18-16(14-8-6-5-7-9-14)12-17(25)28-22(18)15-10-11-24(3,4)29-23(15)19/h5-13,27H,1-4H3
• InChI Key: SVCPILBFQWTZFW-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₂O₅
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.14672380 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.90

Synonyms

• CHEMBL198546
• 21721-08-4
• 5-Hydroxy-6'',6''-dimethyl-6-isobutyryl-4-phenylpyrano[2'',3'':7,8]coumarin
• 5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-8H-pyrano[2,3-f]chromen-2-one
• mammea A/ADcyclo D
• CHEBI:166644
• DTXSID901117043
• BDBM50172753
• LMPK12100030
• AKOS040763702
• 5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
• 5-hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-2h-pyrano[2,3-h]chromen-2-one
• 5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenyl-pyrano[2,3-h]chromen-2-one
• 5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 8CI
• 5-Hydroxy-8,8-dimethyl-6-(2-methyl-1-oxopropyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one
• 5-Hydroxy-8,8-dimethyl-6-(2-methyl-1-oxopropyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9CI
• NCGC00384858-01!5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]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	99.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.75%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.15%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.73%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.69%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.21%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.54%	99.15%
CHEMBL221	P23219	Cyclooxygenase-1	88.34%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.17%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	85.41%	94.73%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.58%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.98%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.97%	94.00%

Plants that contains it

• Mammea americana
• Mammea punctata
• Mesua ferrea
• Mesua racemosa

Cross-Links

• PubChem: 5319380
• NPASS: NPC297886
• ChEMBL: CHEMBL198546
• LOTUS: LTS0122458
• wikiData: Q105261840