[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 34bdea90-361a-44fb-9ebe-c8cc57e45360
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)OC(=O)/C=C\C6=CC=C(C=C6)O)O)O)O
• InChI: InChI=1S/C36H36O18/c1-14-26(43)28(45)30(47)35(50-14)49-13-23-33(53-24(42)9-4-15-2-6-17(37)7-3-15)29(46)31(48)36(52-23)54-34-27(44)25-21(41)11-18(38)12-22(25)51-32(34)16-5-8-19(39)20(40)10-16/h2-12,14,23,26,28-31,33,35-41,43,45-48H,13H2,1H3/b9-4-/t14-,23+,26-,28-,29-,30+,31+,33-,35+,36-/m0/s1
• InChI Key: HLWFQXZBFQLASS-GBNUMAQDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆O₁₈
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.19016430 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 1.00

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	99.75%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.21%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.11%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.31%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL3194	P02766	Transthyretin	95.27%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	93.71%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.21%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.42%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.45%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.42%	80.78%
CHEMBL4208	P20618	Proteasome component C5	87.50%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.50%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.87%	96.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.66%	94.80%
CHEMBL242	Q92731	Estrogen receptor beta	85.39%	98.35%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.34%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.59%	91.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.34%	95.78%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.98%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.87%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.65%	95.89%

Plants that contains it

• Strychnos variabilis

Cross-Links

• PubChem: 162939810
• LOTUS: LTS0135744
• wikiData: Q105030347