(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one

Details

• Internal ID: fec0818b-a4c1-49d2-a6c6-2bb45b4bc312
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
• IUPAC Name: (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC(=C(C=C3)O)O)O
• SMILES (Isomeric): COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)O)O
• InChI: InChI=1S/C16H14O6/c1-21-14-5-9(17)6-15-16(14)12(20)7-13(22-15)8-2-3-10(18)11(19)4-8/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1
• InChI Key: RMJKSMSYIZHFCO-ZDUSSCGKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.80

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	98.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.18%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.29%	99.23%
CHEMBL4208	P20618	Proteasome component C5	89.11%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.10%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.03%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.74%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.62%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.42%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.15%	99.15%
CHEMBL4040	P28482	MAP kinase ERK2	88.08%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.47%	94.00%
CHEMBL2535	P11166	Glucose transporter	86.34%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.62%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.48%	99.17%
CHEMBL3194	P02766	Transthyretin	83.34%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.24%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	80.54%	91.49%

Plants that contains it

• Genista corsica
• Iva frutescens
• Onychium japonicum

Cross-Links

• PubChem: 162937038
• LOTUS: LTS0089351
• wikiData: Q105240815