[6-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: fd296717-8443-4e84-86f8-d2fdcfe7f071
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC(=C(C(=C7)OC)O)OC)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC(=C(C(=C7)OC)O)OC)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C45H52O24/c1-17-30(49)35(54)38(57)43(64-17)63-16-27-33(52)37(56)42(45(67-27)68-41-34(53)29-22(47)13-21(59-2)14-23(29)65-40(41)19-6-8-20(46)9-7-19)69-44-39(58)36(55)32(51)26(66-44)15-62-28(48)10-5-18-11-24(60-3)31(50)25(12-18)61-4/h5-14,17,26-27,30,32-33,35-39,42-47,49-52,54-58H,15-16H2,1-4H3
• InChI Key: HMWRFNIHECWLNB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₂O₂₄
• Molecular Weight: 976.90 g/mol
• Exact Mass: 976.28485252 g/mol
• Topological Polar Surface Area (TPSA): 358.00 Ų
• XlogP: -0.50

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	99.69%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.08%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.44%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.17%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	97.20%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.01%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.71%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.31%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.94%	96.09%
CHEMBL3194	P02766	Transthyretin	93.90%	90.71%
CHEMBL2581	P07339	Cathepsin D	92.99%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.78%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.05%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.84%	97.36%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.80%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.86%	99.15%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.69%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.87%	97.09%
CHEMBL4208	P20618	Proteasome component C5	82.01%	90.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.39%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.28%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.18%	95.78%

Plants that contains it

• Cestrum nocturnum

Cross-Links

• PubChem: 74978373
• LOTUS: LTS0069038
• wikiData: Q105030721