3-[3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one
| Internal ID | 056ae65b-10c2-43dc-b989-77d65d38f66f |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-[3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one |
| SMILES (Canonical) | COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC)O |
| SMILES (Isomeric) | COC1=CC(=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)O)O)O)OC)OC)O |
| InChI | InChI=1S/C24H26O12/c1-31-11-6-13(26)18-14(7-11)34-9-12(19(18)27)10-4-15(32-2)23(33-3)16(5-10)35-24-22(30)21(29)20(28)17(8-25)36-24/h4-7,9,17,20-22,24-26,28-30H,8H2,1-3H3/t17-,20-,21+,22-,24-/m1/s1 |
| InChI Key | MMPUBKJEHCUWON-JZWLZXDTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H26O12 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 3-[3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1ee2e880-8355-11ee-b0b7-fb018ac6b76d.jpg "2D Structure of 3-[3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-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 | 98.14% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.60% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.32% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.07% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.61% | 99.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.41% | 92.98% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.29% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.06% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.98% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.82% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.37% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.25% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.72% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.75% | 96.00% |
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.
| Ceiba pentandra |
| PubChem | 10413856 |
| LOTUS | LTS0084969 |
| wikiData | Q105167977 |