(2S)-5-hydroxy-6,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one

Details

• Internal ID: 42728c1a-7218-4609-b96f-3655cf821321
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: (2S)-5-hydroxy-6,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=CC(=C2C(=C1O)C(=O)CC(O2)C3=CC=CC=C3)OC
• SMILES (Isomeric): COC1=CC(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)OC
• InChI: InChI=1S/C17H16O5/c1-20-13-9-14(21-2)17-15(16(13)19)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: XPVVXQAJUDIGAJ-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: 3.00

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:

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	98.62%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.13%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.48%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.75%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.12%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.14%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.44%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.28%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.41%	94.00%
CHEMBL2535	P11166	Glucose transporter	80.44%	98.75%

Plants that contains it

• Onychium siliculosum

Cross-Links

• PubChem: 163190763
• LOTUS: LTS0100287
• wikiData: Q105339020