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

Details

• Internal ID: 3279f44c-e703-4bc7-a675-7e105e492eae
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[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)O)O)O
• InChI: InChI=1S/C27H30O16/c1-38-14-3-2-9(4-11(14)28)25-22(35)20(33)17-12(29)5-10(6-15(17)42-25)41-27-24(37)21(34)19(32)16(43-27)8-40-26-23(36)18(31)13(30)7-39-26/h2-6,13,16,18-19,21,23-24,26-32,34-37H,7-8H2,1H3/t13-,16+,18-,19+,21-,23+,24+,26+,27+/m0/s1
• InChI Key: QBWZGCGJFJZSIH-IHDBIPSSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₆
• Molecular Weight: 610.50 g/mol
• Exact Mass: 610.15338487 g/mol
• Topological Polar Surface Area (TPSA): 255.00 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	99.38%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.20%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.80%	94.00%
CHEMBL2581	P07339	Cathepsin D	97.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.57%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.31%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.51%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.75%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.46%	95.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.25%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.73%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.24%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.23%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.79%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.69%	94.73%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.01%	95.53%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.79%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.57%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.76%	86.92%
CHEMBL4208	P20618	Proteasome component C5	84.03%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.49%	92.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.19%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.02%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.00%	99.23%

Plants that contains it

• Lomelosia caucasica

Cross-Links

• PubChem: 163017503
• LOTUS: LTS0074463
• wikiData: Q105218054