5-hydroxy-6,7-dimethoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
| Internal ID | 10f32658-55df-4c13-b9ff-c94cff1f97e1 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 5-hydroxy-6,7-dimethoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one |
| SMILES (Canonical) | COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)OC |
| SMILES (Isomeric) | COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC |
| InChI | InChI=1S/C29H34O16/c1-39-15-7-14-18(22(34)27(15)40-2)19(31)13(9-41-14)11-3-5-12(6-4-11)43-29-26(38)24(36)21(33)17(45-29)10-42-28-25(37)23(35)20(32)16(8-30)44-28/h3-7,9,16-17,20-21,23-26,28-30,32-38H,8,10H2,1-2H3/t16-,17-,20-,21-,23+,24+,25-,26-,28-,29-/m1/s1 |
| InChI Key | GEVYZCAPWHGAOB-SFMJQTNTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O16 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.18468499 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-6,7-dimethoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1d39d570-8579-11ee-8345-35b2b3aa11c6.jpg "2D Structure of 5-hydroxy-6,7-dimethoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one")
| 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 | 99.29% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.65% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.85% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.24% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.37% | 99.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.14% | 92.98% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.62% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.36% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.06% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.31% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.86% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.85% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.69% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.56% | 93.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.50% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.44% | 95.83% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.94% | 95.89% |
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.
| Iris pseudopumila |
| PubChem | 162919919 |
| LOTUS | LTS0223069 |
| wikiData | Q105007370 |