2-[3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-methoxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

Details

• Internal ID: ae065610-f334-4406-8b77-73aa8fa9ac71
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 2-[3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-methoxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2=C(C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)OC)O)OC5C(C(C(CO5)O)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H](C[C@H](O1)OC2=C(C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)OC)O)O[C@@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O
• InChI: InChI=1S/C27H30O14/c1-10-21(32)15(30)8-19(38-10)39-17-5-11(3-4-13(17)28)25-26(41-27-24(35)22(33)16(31)9-37-27)23(34)20-14(29)6-12(36-2)7-18(20)40-25/h3-7,10,15-16,19,21-22,24,27-33,35H,8-9H2,1-2H3/t10-,15+,16+,19-,21+,22+,24-,27-/m1/s1
• InChI Key: IRRZKTAIXOHIKH-ZTTXCHEFSA-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: 0.40

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	99.01%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.12%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	96.61%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.39%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.33%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.88%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.44%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.16%	97.09%
CHEMBL4208	P20618	Proteasome component C5	91.54%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.45%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.98%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.11%	90.71%
CHEMBL2581	P07339	Cathepsin D	89.65%	98.95%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	88.04%	95.53%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.59%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.04%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.38%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.61%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.56%	92.94%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.60%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.50%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.48%	97.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.34%	96.77%

Plants that contains it

• Peumus boldus

Cross-Links

• PubChem: 162884790
• LOTUS: LTS0066539
• wikiData: Q105119075