3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one

Details

• Internal ID: 1242ad6e-2885-4a27-b735-905299a7d484
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)OC6C(C(C(C(O6)C)O)O)O)O)O)C)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]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)C)O)O)O)O)O
• InChI: InChI=1S/C33H40O20/c1-8-18(37)23(42)26(45)31(47-8)51-16-5-11(4-14(36)21(16)40)28-29(22(41)17-13(35)6-12(34)7-15(17)50-28)52-33-30(25(44)20(39)10(3)49-33)53-32-27(46)24(43)19(38)9(2)48-32/h4-10,18-20,23-27,30-40,42-46H,1-3H3/t8-,9-,10-,18-,19-,20-,23+,24+,25+,26+,27+,30+,31-,32-,33-/m0/s1
• InChI Key: LDNZVJJDWPMVLB-MGZIRBAFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₀
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.21129366 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -1.90

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	99.24%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.44%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.63%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.08%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.75%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.66%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.19%	95.64%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.68%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	91.55%	94.73%
CHEMBL3194	P02766	Transthyretin	91.50%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.83%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.45%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.52%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.23%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.01%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.71%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.03%	90.00%
CHEMBL4530	P00488	Coagulation factor XIII	81.26%	96.00%
CHEMBL2424	Q04760	Glyoxalase I	81.01%	91.67%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.36%	91.38%

Plants that contains it

• Ajuga integrifolia

Cross-Links

• PubChem: 163033527
• LOTUS: LTS0069153
• wikiData: Q105150290