Itoside N
| Internal ID | 8f3d9a04-d879-46f0-bf87-e57b52a8842d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | (1S,4R,5S,6R,7S,11R,13S,14R,15R)-14,15-dihydroxy-13-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5,6-bis(4-hydroxyphenyl)-2,9,12-trioxatricyclo[9.4.0.04,7]pentadecane-3,8-dione |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)OC(=O)C6C(C(C6C(=O)O1)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)OC(=O)[C@@H]6[C@H]([C@H]([C@@H]6C(=O)O1)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O |
| InChI | InChI=1S/C39H32O14/c40-20-7-1-17(2-8-20)26-15-25(44)31-24(43)13-23(14-27(31)51-26)50-39-35(46)34(45)36-28(52-39)16-49-37(47)32-29(18-3-9-21(41)10-4-18)30(33(32)38(48)53-36)19-5-11-22(42)12-6-19/h1-15,28-30,32-36,39-43,45-46H,16H2/t28-,29-,30+,32+,33-,34-,35-,36-,39-/m1/s1 |
| InChI Key | FJUGWGGYGGSGCO-FAXYJIGKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H32O14 |
| Molecular Weight | 724.70 g/mol |
| Exact Mass | 724.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 3.70 |
| CHEMBL448212 |
| 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 | 99.21% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.07% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.94% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.93% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.73% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 93.66% | 95.78% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.54% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.38% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 90.66% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.36% | 83.57% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.04% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.96% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.88% | 94.73% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.23% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.85% | 91.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.83% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.03% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.81% | 86.33% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.95% | 80.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.20% | 93.40% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.22% | 98.35% |
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.
| Itoa orientalis |
| PubChem | 24879215 |
| LOTUS | LTS0121877 |
| wikiData | Q104996344 |