3-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Internal ID | 842768da-12ce-4d56-aea3-82ace777f1f0 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
IUPAC Name | 3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-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)CO)O)O)O)O)OC)C)O)O)O)O)O |
SMILES (Isomeric) | 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)CO)O)O)O)O)OC)C)O)O)O)O)O |
InChI | InChI=1S/C34H42O21/c1-9-19(38)24(43)27(46)32(49-9)55-31-26(45)20(39)10(2)50-34(31)54-30-23(42)18-13(37)6-12(36)7-14(18)51-29(30)11-4-15(48-3)21(40)16(5-11)52-33-28(47)25(44)22(41)17(8-35)53-33/h4-7,9-10,17,19-20,22,24-28,31-41,43-47H,8H2,1-3H3 |
InChI Key | SHWCEOWJSKHENJ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H42O21 |
Molecular Weight | 786.70 g/mol |
Exact Mass | 786.22185834 g/mol |
Topological Polar Surface Area (TPSA) | 334.00 Ų |
XlogP | -2.10 |
There are no found synonyms. |
![2D Structure of 3-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 2D Structure of 3-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/87854820-853e-11ee-b3a3-bddaacead9a5.jpg)
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 | 99.45% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.97% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.64% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.25% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.91% | 97.36% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.75% | 85.14% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.46% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 89.55% | 94.73% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.39% | 95.56% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.95% | 95.64% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 87.07% | 91.49% |
CHEMBL3194 | P02766 | Transthyretin | 85.93% | 90.71% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.66% | 92.94% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.10% | 96.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.55% | 86.92% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.93% | 95.89% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.63% | 96.21% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.53% | 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.
Ajuga integrifolia |
PubChem | 162894015 |
LOTUS | LTS0204185 |
wikiData | Q105253239 |