5,6-dimethoxy-3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
| Internal ID | cf8ed44b-e9bc-4f41-9538-3544df665c70 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 5,6-dimethoxy-3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)OC)OC)O)O)O)O)O)O |
| 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(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)OC)OC)O)O)O)O)O)O |
| InChI | InChI=1S/C30H36O15/c1-12-20(31)23(34)25(36)29(43-12)42-11-18-22(33)24(35)26(37)30(45-18)44-17-9-16-19(28(40-4)27(17)39-3)21(32)15(10-41-16)13-5-7-14(38-2)8-6-13/h5-10,12,18,20,22-26,29-31,33-37H,11H2,1-4H3/t12-,18-,20-,22-,23+,24+,25+,26-,29+,30-/m0/s1 |
| InChI Key | ACYJGXHSBCMABJ-ILNKLFLFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36O15 |
| Molecular Weight | 636.60 g/mol |
| Exact Mass | 636.20542044 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of 5,6-dimethoxy-3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/011e4fe0-8700-11ee-bbcf-a14adb99f21b.jpg "2D Structure of 5,6-dimethoxy-3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-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 | 98.82% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.88% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.58% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.59% | 92.98% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.91% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.38% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.51% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.60% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.22% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.19% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.71% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.54% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.99% | 85.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.54% | 95.83% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.14% | 87.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.71% | 99.15% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.29% | 96.77% |
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.
| Baphia pubescens |
| PubChem | 162916695 |
| LOTUS | LTS0223372 |
| wikiData | Q104909391 |