[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: bd3b70dd-5c86-41b0-84dc-b1df0a5a715e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O
• InChI: InChI=1S/C31H28O13/c1-40-23-10-16(5-8-19(23)34)22-13-21(36)27-20(35)11-18(12-24(27)42-22)41-31-29(39)30(28(38)25(14-32)43-31)44-26(37)9-4-15-2-6-17(33)7-3-15/h2-13,25,28-35,38-39H,14H2,1H3/b9-4+/t25-,28-,29-,30+,31-/m1/s1
• InChI Key: AZHOJNKUISNFQR-MCQBNALESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₂₈O₁₃
• Molecular Weight: 608.50 g/mol
• Exact Mass: 608.15299094 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 3.10

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	99.64%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.66%	89.00%
CHEMBL3194	P02766	Transthyretin	96.47%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.03%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.48%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.40%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.66%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.02%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.37%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.41%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.28%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.08%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.60%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.32%	94.00%
CHEMBL242	Q92731	Estrogen receptor beta	88.17%	98.35%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.89%	97.28%
CHEMBL1951	P21397	Monoamine oxidase A	85.35%	91.49%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.96%	95.78%
CHEMBL3401	O75469	Pregnane X receptor	84.85%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.42%	91.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.36%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	82.10%	93.31%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.71%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.17%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.02%	95.50%
CHEMBL3438	Q05513	Protein kinase C zeta	80.47%	88.48%

Plants that contains it

• Phlomis crinita
• Stachys chrysantha

Cross-Links

• PubChem: 10100240
• LOTUS: LTS0106933
• wikiData: Q104921691