Mammea A/AC

Details

• Internal ID: 6a7a0fed-cf9d-4593-9fc5-d0059ae7e719
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
• IUPAC Name: 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one
• SMILES (Canonical): CCCC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
• SMILES (Isomeric): CCCC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
• InChI: InChI=1S/C24H24O5/c1-4-8-18(25)21-22(27)16(12-11-14(2)3)24-20(23(21)28)17(13-19(26)29-24)15-9-6-5-7-10-15/h5-7,9-11,13,27-28H,4,8,12H2,1-3H3
• InChI Key: NWWAVRDKPXDXSM-UHFFFAOYSA-N
• Popularity: 3 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: 5.40

Synonyms

• RefChem:155535
• 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one
• 54947-82-9
• CHEMBL453876
• 5,7-dihydroxy-8-(3-methyl-2-butenyl)-6-(1-oxobutyl)-4-phenyl-2 h -1-benzopyran-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
CHEMBL2581	P07339	Cathepsin D	98.97%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.44%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.92%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	93.21%	90.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.58%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.46%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.39%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.82%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.08%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.07%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.77%	89.34%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.47%	95.50%
CHEMBL1951	P21397	Monoamine oxidase A	87.80%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.58%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.76%	91.71%

Plants that contains it

• Drimia altissima
• Kayea assamica
• Mammea siamensis

Cross-Links

• PubChem: 44546137
• NPASS: NPC36181
• ChEMBL: CHEMBL453876
• LOTUS: LTS0134199
• wikiData: Q105186834