[2-acetyloxy-8-(2,4-dihydroxy-5-oxo-2H-furan-3-yl)-1-[(5-methoxy-6-methyloxan-2-yl)oxymethyl]-4,4a,7,8a-tetramethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 1H-pyrrole-2-carboxylate
| Internal ID | 58e0c242-3711-47dd-8570-317c9d145d79 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [2-acetyloxy-8-(2,4-dihydroxy-5-oxo-2H-furan-3-yl)-1-[(5-methoxy-6-methyloxan-2-yl)oxymethyl]-4,4a,7,8a-tetramethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | CC1CC(C(C2C1(C3CC=C(C(C3(CC2)C)C4=C(C(=O)OC4O)O)C)C)(COC5CCC(C(O5)C)OC)COC(=O)C6=CC=CN6)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C(C2C1(C3CC=C(C(C3(CC2)C)C4=C(C(=O)OC4O)O)C)C)(COC5CCC(C(O5)C)OC)COC(=O)C6=CC=CN6)OC(=O)C |
| InChI | InChI=1S/C38H53NO11/c1-20-10-12-26-36(5,31(20)30-32(41)35(44)50-34(30)43)15-14-27-37(26,6)21(2)17-28(49-23(4)40)38(27,19-47-33(42)24-9-8-16-39-24)18-46-29-13-11-25(45-7)22(3)48-29/h8-10,16,21-22,25-29,31,34,39,41,43H,11-15,17-19H2,1-7H3 |
| InChI Key | FJDOPIXYSMSZBC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H53NO11 |
| Molecular Weight | 699.80 g/mol |
| Exact Mass | 699.36186151 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [2-acetyloxy-8-(2,4-dihydroxy-5-oxo-2H-furan-3-yl)-1-[(5-methoxy-6-methyloxan-2-yl)oxymethyl]-4,4a,7,8a-tetramethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 1H-pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f0334600-8641-11ee-8196-63cf7b05af98.jpg "2D Structure of [2-acetyloxy-8-(2,4-dihydroxy-5-oxo-2H-furan-3-yl)-1-[(5-methoxy-6-methyloxan-2-yl)oxymethyl]-4,4a,7,8a-tetramethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 1H-pyrrole-2-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.46% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.26% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.87% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.84% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.28% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 92.94% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.21% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.93% | 99.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.33% | 95.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.07% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.87% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.48% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.08% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.79% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.80% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.26% | 91.19% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.11% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162820853 |
| LOTUS | LTS0096764 |
| wikiData | Q104995998 |