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

Details

• Internal ID: 57f27179-93cd-4331-b897-6e1a18fb8977
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,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)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)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)O)C5=CC=C(C=C5)O)O[C@H]6[C@H]([C@@H]([C@H]([C@H](O6)CO)O)O)O)O)O
• InChI: InChI=1S/C38H48O20/c1-13(2)4-9-17-19(53-36-30(50)27(47)24(44)20(11-39)54-36)10-18(42)22-26(46)34(32(56-33(17)22)15-5-7-16(41)8-6-15)57-38-35(29(49)23(43)14(3)52-38)58-37-31(51)28(48)25(45)21(12-40)55-37/h4-8,10,14,20-21,23-25,27-31,35-45,47-51H,9,11-12H2,1-3H3/t14-,20+,21-,23+,24+,25+,27+,28-,29+,30-,31+,35+,36-,37+,38+/m1/s1
• InChI Key: WCUYANMOZSMFCP-NJMVMEKFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈O₂₀
• Molecular Weight: 824.80 g/mol
• Exact Mass: 824.27389392 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -0.30

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	99.72%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.27%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.23%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.13%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	95.24%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.88%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.22%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.44%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.60%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.12%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.58%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	84.99%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.98%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.30%	95.78%
CHEMBL3194	P02766	Transthyretin	83.66%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.14%	95.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.38%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.37%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.33%	86.92%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.81%	83.57%

Plants that contains it

• Vancouveria hexandra

Cross-Links

• PubChem: 162944698
• LOTUS: LTS0135900
• wikiData: Q105302102