(2R,3R)-3,6-dihydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one

Details

• Internal ID: eef4ce37-3051-4560-bee3-0ec248caeb30
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: (2R,3R)-3,6-dihydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=C(C=C2C(=C1)OC(C(C2=O)O)C3=CC=CC=C3)O
• SMILES (Isomeric): COC1=C(C=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3)O
• InChI: InChI=1S/C16H14O5/c1-20-13-8-12-10(7-11(13)17)14(18)15(19)16(21-12)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3/t15-,16+/m0/s1
• InChI Key: XIKPISPBGKXGHV-JKSUJKDBSA-N
• Popularity: 0 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: 2.00

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	95.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.49%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.13%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.88%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.21%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.84%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.65%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.41%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.62%	89.00%
CHEMBL2535	P11166	Glucose transporter	85.63%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.71%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.87%	99.17%

Plants that contains it

• Butea monosperma

Cross-Links

• PubChem: 163195581
• LOTUS: LTS0235893
• wikiData: Q105328554