Alpinone

Details

• Internal ID: 6f16f35f-31fd-4a44-a312-f073aac979a1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 3,5-dihydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=CC=C3)O
• SMILES (Isomeric): COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=CC=C3)O
• InChI: InChI=1S/C16H14O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3
• InChI Key: QPOCKDYYXFOBCM-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₅
• Molecular Weight: 286.28 g/mol
• Exact Mass: 286.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.50

Synonyms

• 480-13-7
• 7-O-Methylpinobanksin
• Flavanone, 3,5-dihydroxy-7-methoxy-
• 4H-1-Benzopyran-4-one, 2,3-dihydro-3,5-dihydroxy-7-methoxy-2-phenyl-, (2R-trans)-
• 2,3-Dihydro-3,5-dihydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one (2R-trans)-
• SCHEMBL17485808
• DTXSID90963978
• 3,5-dihydroxy-7-methoxyflavanone
• 3,5-dihydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
• 3,5-Dihydroxy-7-methoxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-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	97.95%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.68%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.88%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.51%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.36%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.97%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.57%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.99%	89.00%
CHEMBL2535	P11166	Glucose transporter	82.49%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.66%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.53%	99.17%

Plants that contains it

• Alpinia japonica
• Dalbergia candenatensis
• Iris crocea
• Iris pseudacorus
• Iris tenuifolia
• Pinus clausa
• Populus deltoides
• Populus laurifolia

Cross-Links

• PubChem: 5317747
• LOTUS: LTS0190740
• wikiData: Q82945885