Mammeigin

Details

• Internal ID: 18a65c9e-456b-4728-a11a-24409bbbf7ad
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
• IUPAC Name: 5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
• SMILES (Canonical): CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
• SMILES (Isomeric): CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C
• InChI: InChI=1S/C25H24O5/c1-14(2)12-18(26)21-22(28)20-17(15-8-6-5-7-9-15)13-19(27)29-23(20)16-10-11-25(3,4)30-24(16)21/h5-11,13-14,28H,12H2,1-4H3
• InChI Key: VSDJRZADBKXDHP-UHFFFAOYSA-N
• Popularity: 29 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₅
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 5.20

Synonyms

• CHEMBL195013
• 5-Hydroxy-6'',6''-dimethyl-6-(3-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarin
• 5-Hydroxy-8,8-dimethyl-6-(3-methyl-butyryl)-4-phenyl-8H-pyrano[2,3-f]chromen-2-one
• Mammea A/A cyclo D
• CHEBI:171865
• BDBM50172749
• LMPK12100028
• NSC781045
• NSC-781045
• 5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
• 5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenyl-2H,8H- pyrano[2,3-f]chromen-2-one
• 5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenyl-pyrano[2,3-h]chromen-2-one
• 5-Hydroxy-6-isovaleryl-8,8-dimethyl-4-phenyl-2H,8H-benzo[1,2-b,3,4-b']dipyran-2-one, 8CI
• 5-Hydroxy-8,8-dimethyl-6-(3-methyl-1-oxobutyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9CI

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	98.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.60%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.11%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	93.56%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.14%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.22%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.96%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.74%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.38%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.79%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.06%	94.73%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.93%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.99%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	80.70%	90.20%

Plants that contains it

• Kayea assamica
• Kielmeyera elata
• Kielmeyera pumila
• Mammea americana
• Mesua ferrea

Cross-Links

• PubChem: 5319255
• LOTUS: LTS0083860
• wikiData: Q105292141