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

Details

• Internal ID: 2bad1d3c-439e-478b-9e1a-4f2e05aad2ee
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)C(=O)C=C(O2)C5=CC=C(C=C5)O
• SMILES (Isomeric): COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@H]([C@H]([C@H](CO4)O)O)O)O)O)O)C(=O)C=C(O2)C5=CC=C(C=C5)O
• InChI: InChI=1S/C27H30O14/c1-36-13-6-17-20(14(29)8-16(39-17)11-2-4-12(28)5-3-11)18(7-13)40-27-25(35)23(33)22(32)19(41-27)10-38-26-24(34)21(31)15(30)9-37-26/h2-8,15,19,21-28,30-35H,9-10H2,1H3/t15-,19+,21-,22+,23-,24-,25+,26-,27+/m0/s1
• InChI Key: ZKIXACXWZQFVAB-ZTJOTJIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₄
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.16355563 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: -1.40

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	99.35%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.74%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.03%	94.00%
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.18%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.20%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.86%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.82%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.18%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.66%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	88.12%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.71%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.63%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.42%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.37%	95.78%
CHEMBL3401	O75469	Pregnane X receptor	84.78%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.11%	96.77%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.91%	95.83%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.64%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.60%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.13%	99.17%
CHEMBL4208	P20618	Proteasome component C5	81.60%	90.00%

Plants that contains it

• Gnidia involucrata
• Struthiola argentea

Cross-Links

• PubChem: 162985104
• LOTUS: LTS0153815
• wikiData: Q105378502