[(1S,5R,8R,9S,10R,11S,13R,14S,16S,17R,18S,19S)-13-acetyloxy-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] benzoate
| Internal ID | 42fece86-28b5-4f0b-80fe-45ed874057c0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | [(1S,5R,8R,9S,10R,11S,13R,14S,16S,17R,18S,19S)-13-acetyloxy-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] benzoate |
| SMILES (Canonical) | CC(=O)OC1C(=C)C2C(C3C14CC5C6C7(CC(=O)CC6(C4C2OC(=O)C8=CC=CC=C8)C3N5C7)C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C(=C)[C@H]2[C@@H]([C@H]3[C@@]14C[C@H]5[C@@H]6[C@]7(CC(=O)C[C@]6([C@@H]4[C@@H]2OC(=O)C8=CC=CC=C8)[C@@H]3N5C7)C)O |
| InChI | InChI=1S/C29H31NO6/c1-13-18-20(33)19-24-29-10-16(32)9-27(3)12-30(24)17(22(27)29)11-28(19,25(13)35-14(2)31)23(29)21(18)36-26(34)15-7-5-4-6-8-15/h4-8,17-25,33H,1,9-12H2,2-3H3/t17-,18-,19+,20-,21+,22+,23+,24+,25+,27-,28+,29-/m0/s1 |
| InChI Key | XUKQBWKRCZANJN-MCMHOXFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H31NO6 |
| Molecular Weight | 489.60 g/mol |
| Exact Mass | 489.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(1S,5R,8R,9S,10R,11S,13R,14S,16S,17R,18S,19S)-13-acetyloxy-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/102305e0-86e4-11ee-b939-c3f604bdafee.jpg "2D Structure of [(1S,5R,8R,9S,10R,11S,13R,14S,16S,17R,18S,19S)-13-acetyloxy-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.96% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.18% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.74% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.48% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.81% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.29% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.41% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.07% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.72% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.62% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.40% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.15% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.60% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.12% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.54% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.05% | 91.07% |
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.
| Aconitum napellus |
| Delphinium verdunense |
| PubChem | 101933621 |
| LOTUS | LTS0275123 |
| wikiData | Q105342381 |