Mammea A/AC cyclo F

Details

• Internal ID: 5c43c725-4768-49bc-99cf-2903926fa596
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
• IUPAC Name: 6-butanoyl-5-hydroxy-8-(2-hydroxypropan-2-yl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
• SMILES (Canonical): CCCC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(O2)C(C)(C)O
• SMILES (Isomeric): CCCC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(O2)C(C)(C)O
• InChI: InChI=1S/C24H24O6/c1-4-8-16(25)20-21(27)19-14(13-9-6-5-7-10-13)12-18(26)30-22(19)15-11-17(24(2,3)28)29-23(15)20/h5-7,9-10,12,17,27-28H,4,8,11H2,1-3H3
• InChI Key: OBYOQQBVJXSKIF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₄O₆
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.15728848 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.80

Synonyms

• 1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(butyryl)-6-phenylfurano[2,3-h][1]benzopyran-8-one
• CHEMBL453305
• CHEBI:191780
• DTXSID001108217
• LMPK12100016
• 233764-88-0
• (-)-8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one
• 6-butanoyl-5-hydroxy-8-(2-hydroxypropan-2-yl)-4-phenyl-8,9-dihydrouro[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	99.02%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.36%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.90%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.36%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.49%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.18%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.62%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.90%	89.34%
CHEMBL1951	P21397	Monoamine oxidase A	85.54%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	84.80%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	82.53%	93.31%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.54%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.37%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.81%	92.62%

Plants that contains it

• Calophyllum dispar
• Mammea punctata
• Mammea siamensis
• Mesua racemosa

Cross-Links

• PubChem: 5319254
• LOTUS: LTS0187017
• wikiData: Q105189224