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

Details

• Internal ID: ca586d7a-47e8-4531-bb97-bf5075b72de0
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
• SMILES (Canonical): CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)C
• InChI: InChI=1S/C33H40O16/c1-13(2)4-9-16-18(10-17(36)21-23(38)25(40)29(48-30(16)21)14-5-7-15(44-3)8-6-14)45-32-28(43)26(41)31(20(12-35)47-32)49-33-27(42)24(39)22(37)19(11-34)46-33/h4-8,10,19-20,22,24,26-28,31-37,39-43H,9,11-12H2,1-3H3/t19-,20+,22-,24+,26+,27-,28-,31-,32-,33+/m1/s1
• InChI Key: NKVYGZFNIPERMA-KRMWWCMDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₁₆
• Molecular Weight: 692.70 g/mol
• Exact Mass: 692.23163518 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: 0.80

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	99.89%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.90%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.76%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.33%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	94.33%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.05%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.29%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.13%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.62%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.19%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.01%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.91%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.62%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	88.60%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.66%	85.14%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.08%	83.57%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.41%	95.50%
CHEMBL4208	P20618	Proteasome component C5	81.68%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.13%	92.94%

Plants that contains it

• Epimedium acuminatum

Cross-Links

• PubChem: 163077257
• LOTUS: LTS0076212
• wikiData: Q105181192