[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Details

• Internal ID: 837fd60f-dc65-49da-b26d-f2167f97e5bd
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO)O)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO)O)O)O)O
• InChI: InChI=1S/C30H34O18/c1-10(32)43-9-18-20(36)23(39)24(40)29(46-18)47-27-21(37)17(8-31)45-30(25(27)41)48-28-22(38)19-14(35)6-12(33)7-16(19)44-26(28)11-3-4-13(34)15(5-11)42-2/h3-7,17-18,20-21,23-25,27,29-31,33-37,39-41H,8-9H2,1-2H3/t17-,18-,20-,21+,23+,24-,25-,27+,29+,30+/m1/s1
• InChI Key: ROLNEHAFRSGZQP-NPGWHJJSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₁₈
• Molecular Weight: 682.60 g/mol
• Exact Mass: 682.17451423 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: -0.90

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	99.33%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.63%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.50%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.89%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.74%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.28%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.81%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.66%	85.14%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.84%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	87.93%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.42%	94.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.20%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.15%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.22%	96.00%
CHEMBL3194	P02766	Transthyretin	82.65%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.18%	95.78%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.73%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.87%	86.92%

Plants that contains it

• Achlys triphylla

Cross-Links

• PubChem: 101618937
• LOTUS: LTS0134919
• wikiData: Q105242296