[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 3ffd6234-2e97-4747-a68b-a6d8370b2779
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid 3p-O-p-coumaroyl glycosides
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C=CC(=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC3=C(C=CC(=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(35)41-12-21-24(36)26(38)28(40)30(44-21)43-19-9-14(4-7-17(19)33)29-27(39)25(37)23-18(34)10-16(32)11-20(23)42-29/h1-11,21,24,26,28,30-34,36,38-40H,12H2/b8-3+/t21-,24-,26+,28-,30+/m1/s1
• InChI Key: LUUMMUFQGCKXNB-LFMRSHHXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₁₄
• Molecular Weight: 610.50 g/mol
• Exact Mass: 610.13225550 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 2.10

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	99.52%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.74%	89.00%
CHEMBL3194	P02766	Transthyretin	97.99%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.25%	95.64%
CHEMBL1951	P21397	Monoamine oxidase A	97.11%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.89%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.28%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	91.15%	95.78%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.08%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.29%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.87%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.98%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.98%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.57%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.20%	99.15%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.72%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.90%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.46%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.31%	94.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.03%	80.78%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.74%	95.50%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.38%	96.12%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.32%	95.89%

Plants that contains it

• Rosa davurica

Cross-Links

• PubChem: 163190422
• LOTUS: LTS0088034
• wikiData: Q105157661