8-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one

Details

• Internal ID: 2317b569-861f-469f-8932-d69502c082bb
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
• IUPAC Name: 8-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)OC)O)O)CO)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)OC)O)O)CO)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C34H42O19/c1-11-22(40)25(43)28(46)33(48-11)53-32-27(45)24(42)19(10-36)51-34(32)52-31-26(44)23(41)18(9-35)50-30(31)21-15(38)7-14(37)20-16(39)8-17(49-29(20)21)12-3-5-13(47-2)6-4-12/h3-8,11,18-19,22-28,30-38,40-46H,9-10H2,1-2H3/t11-,18+,19+,22-,23+,24+,25+,26-,27-,28+,30-,31+,32+,33-,34-/m0/s1
• InChI Key: AQRHLFGVMFUVHW-QALJXHAISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₂O₁₉
• Molecular Weight: 754.70 g/mol
• Exact Mass: 754.23202911 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: -2.20

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	99.60%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.64%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	97.40%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.74%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.07%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.06%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.42%	99.15%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.05%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.76%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	89.42%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.92%	85.14%
CHEMBL1907	P15144	Aminopeptidase N	86.91%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.09%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.12%	97.09%
CHEMBL4208	P20618	Proteasome component C5	82.47%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.35%	96.21%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.24%	81.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.15%	96.00%
CHEMBL308	P06493	Cyclin-dependent kinase 1	81.68%	91.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.88%	95.89%

Plants that contains it

• Peganum harmala

Cross-Links

• PubChem: 102064906
• LOTUS: LTS0082554
• wikiData: Q104917013