(4S,5S,7R)-2,4-dihydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyl-4-oxooxan-2-yl]-18-methyl-14-[(2R,3S)-2-methyl-3-[(2S)-oxiran-2-yl]oxiran-2-yl]-6,13-dioxapentacyclo[9.8.0.03,9.05,7.012,17]nonadeca-1,3(9),10,12(17),14,18-hexaene-8,16-dione
| Internal ID | f973b128-94ac-4bf5-99b5-2f36eaddf641 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (4S,5S,7R)-2,4-dihydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyl-4-oxooxan-2-yl]-18-methyl-14-[(2R,3S)-2-methyl-3-[(2S)-oxiran-2-yl]oxiran-2-yl]-6,13-dioxapentacyclo[9.8.0.03,9.05,7.012,17]nonadeca-1,3(9),10,12(17),14,18-hexaene-8,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H26O11/c1-9-4-11-12(24-19(9)14(30)6-17(38-24)28(3)26(39-28)16-8-36-16)5-13-20(22(11)33)25(35)29(27(40-29)23(13)34)18-7-15(31)21(32)10(2)37-18/h4-6,10,16,18,21,25-27,32-33,35H,7-8H2,1-3H3/t10-,16-,18-,21-,25-,26-,27-,28-,29+/m0/s1 |
| InChI Key | CUSVKWXGLVYYKE-DLJRTZQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H26O11 |
| Molecular Weight | 550.50 g/mol |
| Exact Mass | 550.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of (4S,5S,7R)-2,4-dihydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyl-4-oxooxan-2-yl]-18-methyl-14-[(2R,3S)-2-methyl-3-[(2S)-oxiran-2-yl]oxiran-2-yl]-6,13-dioxapentacyclo[9.8.0.03,9.05,7.012,17]nonadeca-1,3(9),10,12(17),14,18-hexaene-8,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/40c8ac50-85fc-11ee-8221-89879524d1a7.jpg "2D Structure of (4S,5S,7R)-2,4-dihydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyl-4-oxooxan-2-yl]-18-methyl-14-[(2R,3S)-2-methyl-3-[(2S)-oxiran-2-yl]oxiran-2-yl]-6,13-dioxapentacyclo[9.8.0.03,9.05,7.012,17]nonadeca-1,3(9),10,12(17),14,18-hexaene-8,16-dione")
| 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 | 99.34% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.60% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.91% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.66% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.68% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.40% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.60% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.99% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.65% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.38% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.48% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.96% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.29% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.24% | 90.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.14% | 85.11% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.04% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.30% | 96.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.05% | 94.42% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.45% | 96.77% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.12% | 93.31% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.03% | 91.71% |
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.
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| There are no matching plants. |
| PubChem | 163062492 |
| LOTUS | LTS0076099 |
| wikiData | Q104970473 |