[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

Details

• Internal ID: da327c71-2aef-4fae-ba24-c162a4f43a31
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
• SMILES (Canonical): CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
• SMILES (Isomeric): CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
• InChI: InChI=1S/C31H34O14/c1-31(2,41)15-6-3-13(4-7-15)29(40)42-12-21-23(36)25(38)26(39)30(44-21)45-28-24(37)22-19(35)10-16(32)11-20(22)43-27(28)14-5-8-17(33)18(34)9-14/h3,5,8-11,15,21,23,25-26,30,32-36,38-39,41H,4,6-7,12H2,1-2H3
• InChI Key: GUDLVBZWVXAHOX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₄O₁₄
• Molecular Weight: 630.60 g/mol
• Exact Mass: 630.19485575 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 1.80

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	99.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.74%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.66%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.76%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	95.00%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.78%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.82%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.17%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.99%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.95%	95.78%
CHEMBL220	P22303	Acetylcholinesterase	90.65%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.51%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.50%	97.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.31%	93.65%
CHEMBL5255	O00206	Toll-like receptor 4	86.41%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.69%	95.89%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.50%	80.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.93%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.58%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.55%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.09%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.61%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.59%	100.00%

Plants that contains it

• Eucalyptus cypellocarpa

Cross-Links

• PubChem: 72992759
• LOTUS: LTS0263036
• wikiData: Q105020028