5-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

Details

• Internal ID: 0e987c6a-2d7c-4c61-a791-b28ea537f72d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O
• InChI: InChI=1S/C29H34O17/c1-9-18(32)22(36)24(38)28(42-9)46-27-21(35)17-12(31)6-11(43-29-25(39)23(37)20(34)16(8-30)45-29)7-13(17)44-26(27)10-4-14(40-2)19(33)15(5-10)41-3/h4-7,9,16,18,20,22-25,28-34,36-39H,8H2,1-3H3
• InChI Key: YVVOJXOBWWQZIB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₁₇
• Molecular Weight: 654.60 g/mol
• Exact Mass: 654.17959961 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: -0.60

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	99.43%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.57%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.06%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.97%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.79%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.52%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.28%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.58%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.39%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.26%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.75%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	87.60%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.79%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.52%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.86%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.83%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.53%	96.21%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.89%	95.64%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.63%	92.94%
CHEMBL4208	P20618	Proteasome component C5	80.49%	90.00%
CHEMBL3194	P02766	Transthyretin	80.49%	90.71%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.11%	94.03%

Plants that contains it

• Embelia keniensis

Cross-Links

• PubChem: 162916810
• LOTUS: LTS0112402
• wikiData: Q105366066