(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Details

• Internal ID: 5c63555a-1f00-413c-9e84-62419e70ab76
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1=C(C=C2C(=C1O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): CC1=C(C=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C22H24O11/c1-8-11(32-22-20(30)18(28)16(26)13(7-23)33-22)6-12-14(15(8)25)17(27)19(29)21(31-12)9-2-4-10(24)5-3-9/h2-6,13,16,18-26,28-30H,7H2,1H3/t13-,16-,18+,19+,20-,21-,22-/m1/s1
• InChI Key: GYBIQHNQYFKRHI-QTCMREEUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₁₁
• Molecular Weight: 464.40 g/mol
• Exact Mass: 464.13186158 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 0.40

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	95.92%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.47%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.26%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.84%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.58%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	93.27%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.63%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.12%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.81%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.64%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.64%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.81%	99.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.32%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.81%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.60%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.23%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.11%	96.95%

Plants that contains it

• Pinus massoniana

Cross-Links

• PubChem: 162863052
• LOTUS: LTS0084517
• wikiData: Q105023522