2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Details

• Internal ID: b6505108-c4d0-4a61-8007-0be9cb7420ad
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@H](CO5)O)O)O)O)O)O)OC)OC
• InChI: InChI=1S/C29H34O15/c1-37-13-7-19-22(14(30)9-17(42-19)12-4-5-16(38-2)18(6-12)39-3)20(8-13)43-29-27(36)25(34)24(33)21(44-29)11-41-28-26(35)23(32)15(31)10-40-28/h4-9,15,21,23-29,31-36H,10-11H2,1-3H3/t15-,21+,23-,24+,25-,26-,27+,28+,29-/m0/s1
• InChI Key: OQEZCWWFGXYLQY-PGNGNEFXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₁₅
• Molecular Weight: 622.60 g/mol
• Exact Mass: 622.18977037 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: -1.10

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.39%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.01%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	94.01%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.68%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.88%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.55%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.44%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.67%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.13%	97.36%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.32%	95.78%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.23%	92.94%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.07%	95.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.76%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.27%	96.77%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.27%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	81.75%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.27%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.79%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.70%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.18%	97.14%

Plants that contains it

• Lethedon tannensis

Cross-Links

• PubChem: 162975590
• LOTUS: LTS0129363
• wikiData: Q105196750