(+)-(r)-5-Hydroxy-6-hydroxymethyl-7-methoxy-8-methylflavanone

Details

• Internal ID: 98585b58-2cf4-470d-bebf-52b3625458b3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: (2R)-5-hydroxy-6-(hydroxymethyl)-7-methoxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1=C2C(=C(C(=C1OC)CO)O)C(=O)CC(O2)C3=CC=CC=C3
• SMILES (Isomeric): CC1=C2C(=C(C(=C1OC)CO)O)C(=O)C[C@@H](O2)C3=CC=CC=C3
• InChI: InChI=1S/C18H18O5/c1-10-17(22-2)12(9-19)16(21)15-13(20)8-14(23-18(10)15)11-6-4-3-5-7-11/h3-7,14,19,21H,8-9H2,1-2H3/t14-/m1/s1
• InChI Key: NYMCJKZZZIZEPS-CQSZACIVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₅
• Molecular Weight: 314.30 g/mol
• Exact Mass: 314.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.60

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	97.80%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.95%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.67%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.95%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.57%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.54%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.66%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.62%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.24%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.21%	93.99%

Plants that contains it

• Petiveria alliacea

Cross-Links

• PubChem: 15896345
• LOTUS: LTS0091327
• wikiData: Q105187566