[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
Internal ID | 0a1a3d20-4b3d-44b7-ad2c-0737a40b3af7 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
IUPAC Name | [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate |
SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C |
InChI | InChI=1S/C35H38O20/c1-12-28(49-13(2)36)32(51-15(4)38)33(52-16(5)39)35(48-12)47-11-23-25(44)30(50-14(3)37)27(46)34(54-23)55-31-26(45)24-21(43)9-18(40)10-22(24)53-29(31)17-6-7-19(41)20(42)8-17/h6-10,12,23,25,27-28,30,32-35,40-44,46H,11H2,1-5H3/t12-,23+,25-,27+,28-,30-,32+,33+,34-,35+/m0/s1 |
InChI Key | YYJHXDJUYFZIJA-WRMSZDOOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H38O20 |
Molecular Weight | 778.70 g/mol |
Exact Mass | 778.19564360 g/mol |
Topological Polar Surface Area (TPSA) | 290.00 Ų |
XlogP | 1.00 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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 | 99.69% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 98.32% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.26% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.35% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.17% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.69% | 94.73% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.18% | 95.64% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.62% | 99.15% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.58% | 85.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.05% | 94.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.22% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.32% | 99.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.13% | 95.56% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.59% | 94.80% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.25% | 94.42% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.15% | 99.23% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.25% | 95.78% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.64% | 81.11% |
CHEMBL3194 | P02766 | Transthyretin | 81.37% | 90.71% |
CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.90% | 93.65% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.12% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Schenkia spicata |
PubChem | 162986210 |
LOTUS | LTS0120230 |
wikiData | Q105368670 |