(2S)-8-hydroxy-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one

Details

• Internal ID: 1239a5ee-dbd1-4872-b92d-86602bb8e2a2
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: (2S)-8-hydroxy-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=CC(=C(C2=C1C(=O)CC(O2)C3=CC=CC=C3)O)OC
• SMILES (Isomeric): COC1=CC(=C(C2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)O)OC
• InChI: InChI=1S/C17H16O5/c1-20-13-9-14(21-2)16(19)17-15(13)11(18)8-12(22-17)10-6-4-3-5-7-10/h3-7,9,12,19H,8H2,1-2H3/t12-/m0/s1
• InChI Key: TVWVHFSJQNXIRZ-LBPRGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293224	P10636	Microtubule-associated protein tau	562.3 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.84%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.15%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.07%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.95%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.39%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.27%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.16%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.95%	94.00%
CHEMBL2535	P11166	Glucose transporter	82.69%	98.75%
CHEMBL4208	P20618	Proteasome component C5	80.50%	90.00%

Plants that contains it

• Uvaria dulcis

Cross-Links

• PubChem: 163015377
• LOTUS: LTS0236627
• wikiData: Q105265591