5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Details

• Internal ID: 91d874ef-bd63-4b05-9dc6-6b737b83756f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)O
• SMILES (Isomeric): CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)O
• InChI: InChI=1S/C32H38O15/c1-12(2)4-9-16-18(44-32-27(42)25(40)22(37)19(11-33)45-32)10-17(35)20-23(38)30(47-31-26(41)24(39)21(36)13(3)43-31)28(46-29(16)20)14-5-7-15(34)8-6-14/h4-8,10,13,19,21-22,24-27,31-37,39-42H,9,11H2,1-3H3/t13?,19?,21-,22+,24?,25-,26-,27?,31-,32+/m0/s1
• InChI Key: OGYXOOJUJQIDOX-IAILLBQISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₁₅
• Molecular Weight: 662.60 g/mol
• Exact Mass: 662.22107050 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: 1.30

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	99.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.47%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.89%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	95.12%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.30%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.96%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.37%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	91.78%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.61%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.58%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.53%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.59%	95.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.01%	91.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.88%	95.64%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.44%	93.10%
CHEMBL3194	P02766	Transthyretin	83.38%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.62%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.53%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.01%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.96%	94.75%

Plants that contains it

• Epimedium acuminatum
• Epimedium brevicornu
• Epimedium diphyllum
• Epimedium sagittatum
• Epimedium sempervirens
• Epimedium wushanense
• Vancouveria hexandra

Cross-Links

• PubChem: 44258788
• NPASS: NPC118377
• LOTUS: LTS0097022
• wikiData: Q104393852