[6-[6-(Acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Details

• Internal ID: 16cfb59d-e888-470d-a77f-e7a45162b910
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C4=C(C(=C3)O)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O)COC(=O)C)O)O)O)O)O
• SMILES (Isomeric): CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C4=C(C(=C3)O)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O)COC(=O)C)O)O)O)O)O
• InChI: InChI=1S/C31H34O19/c1-10(32)44-8-19-22(38)25(41)27(43)30(48-19)50-29-26(42)23(39)20(9-45-11(2)33)49-31(29)47-18-7-16(37)21-15(36)6-17(46-28(21)24(18)40)12-3-4-13(34)14(35)5-12/h3-7,19-20,22-23,25-27,29-31,34-35,37-43H,8-9H2,1-2H3
• InChI Key: FTPMODVTXJGVCJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₄O₁₉
• Molecular Weight: 710.60 g/mol
• Exact Mass: 710.16942885 g/mol
• Topological Polar Surface Area (TPSA): 298.00 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	99.57%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.95%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.08%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.44%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.13%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.41%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.65%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.19%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.06%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.47%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.26%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.19%	96.09%
CHEMBL3194	P02766	Transthyretin	86.59%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.88%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.45%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.19%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.88%	97.21%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.72%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	80.26%	92.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.20%	83.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.19%	95.78%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	80.10%	89.23%

Plants that contains it

• Sideritis brevibracteata
• Sideritis hyssopifolia
• Stachys anisochila

Cross-Links

• PubChem: 74977922
• LOTUS: LTS0094268
• wikiData: Q104667968