Mesuagenin A

Details

• Internal ID: 5d6bab1a-8563-44b5-852a-f2444a17766a
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
• IUPAC Name: 5-hydroxy-2-methyl-6-(3-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one
• SMILES (Canonical): CC(C)CC(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)CCC=C(C)C)C(=CC(=O)O2)C4=CC=CC=C4
• SMILES (Isomeric): CC(C)CC(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)CCC=C(C)C)C(=CC(=O)O2)C4=CC=CC=C4
• InChI: InChI=1S/C30H32O5/c1-18(2)10-9-14-30(5)15-13-21-27(33)26(23(31)16-19(3)4)29-25(28(21)35-30)22(17-24(32)34-29)20-11-7-6-8-12-20/h6-8,10-13,15,17,19,33H,9,14,16H2,1-5H3
• InChI Key: STYQYOHXCPHKKX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂O₅
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.22497412 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 7.10

Synonyms

• CHEMBL1277495
• D03FHV
• BDBM50330754

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	99.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.19%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.76%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.83%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.24%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.55%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.84%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.94%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.94%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.32%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	86.13%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.04%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.42%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.97%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.69%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.21%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	81.79%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.96%	96.09%

Plants that contains it

• Kayea elegans

Cross-Links

• PubChem: 49870983
• NPASS: NPC469932
• ChEMBL: CHEMBL1277495
• LOTUS: LTS0005606
• wikiData: Q105260683