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

Details

• Internal ID: 2ca382aa-3697-4143-8eca-dc2e32662e8b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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)C5=CC=C(C=C5)OC)O)O)OC6C(C(C(CO6)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2=C(OC3=C(C2=O)C=CC(=C3CC=C(C)C)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)C5=CC=C(C=C5)OC)O)O)O[C@@H]6[C@H]([C@@H]([C@H](CO6)O)O)O
• InChI: InChI=1S/C38H48O18/c1-15(2)5-10-19-22(52-38-30(47)27(44)26(43)23(13-39)53-38)12-11-20-24(41)35(33(54-34(19)20)17-6-8-18(49-4)9-7-17)56-37-31(48)28(45)32(16(3)51-37)55-36-29(46)25(42)21(40)14-50-36/h5-9,11-12,16,21,23,25-32,36-40,42-48H,10,13-14H2,1-4H3/t16-,21-,23-,25+,26-,27+,28-,29-,30-,31-,32-,36+,37+,38-/m0/s1
• InChI Key: BCLUQFHYEIILIK-DISLABSHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈O₁₈
• Molecular Weight: 792.80 g/mol
• Exact Mass: 792.28406468 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: -0.10

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	99.65%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.10%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.08%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.62%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.35%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.44%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.08%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.76%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.59%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.80%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.19%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.99%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.61%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	86.33%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.25%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.46%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.25%	83.57%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.91%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.67%	92.94%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.63%	95.83%
CHEMBL4208	P20618	Proteasome component C5	82.22%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.02%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.92%	92.62%

Plants that contains it

• Epimedium wushanense

Cross-Links

• PubChem: 163187548
• LOTUS: LTS0155561
• wikiData: Q104923482