[4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate

Details

• Internal ID: f4a7cf69-e262-4f07-8857-de3be5ff3313
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
• IUPAC Name: [4-[8-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate
• SMILES (Canonical): CC(=O)OC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC
• SMILES (Isomeric): CC(=O)OC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
• InChI: InChI=1S/C29H32O16/c1-10(31)42-16-4-3-11(5-18(16)40-2)17-7-14(34)20-12(32)6-13(33)21(26(20)43-17)27-28(22(36)15(35)9-41-27)45-29-25(39)24(38)23(37)19(8-30)44-29/h3-7,15,19,22-25,27-30,32-33,35-39H,8-9H2,1-2H3/t15-,19-,22+,23-,24+,25-,27-,28+,29+/m1/s1
• InChI Key: QDFWFXXLFSJUMJ-AVMAKHQLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₁₆
• Molecular Weight: 636.60 g/mol
• Exact Mass: 636.16903493 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: -1.20

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	98.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.15%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.07%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.42%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.40%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.35%	86.33%
CHEMBL2243	O00519	Anandamide amidohydrolase	90.43%	97.53%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.62%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.69%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.20%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.09%	86.92%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.07%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.52%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.68%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.11%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.05%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.54%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.28%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	81.94%	94.73%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.89%	97.28%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.83%	96.21%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	80.91%	89.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.79%	95.83%

Plants that contains it

• Scleranthus uncinatus

Cross-Links

• PubChem: 162891491
• LOTUS: LTS0087590
• wikiData: Q105218814