[(1S,2R,3R,4S,6S,9R,10S,13S,15R)-2,15-diacetyloxy-3-hydroxy-5,5,9-trimethyl-14-methylidene-11-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
| Internal ID | 09fd7eea-6e16-4470-9546-abdce5e933f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2R,3R,4S,6S,9R,10S,13S,15R)-2,15-diacetyloxy-3-hydroxy-5,5,9-trimethyl-14-methylidene-11-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)C(C(C34C2C(=O)CC(C3)C(=C)C4OC(=O)C)OC(=O)C)O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)[C@H]([C@@H]([C@]34[C@H]2C(=O)C[C@H](C3)C(=C)[C@H]4OC(=O)C)OC(=O)C)O)C |
| InChI | InChI=1S/C26H36O8/c1-12-16-10-17(30)20-25(7)9-8-18(32-13(2)27)24(5,6)21(25)19(31)23(34-15(4)29)26(20,11-16)22(12)33-14(3)28/h16,18-23,31H,1,8-11H2,2-7H3/t16-,18+,19-,20+,21-,22-,23+,25+,26+/m1/s1 |
| InChI Key | MAYOCSMGZOMXFS-CAINQROWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H36O8 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,6S,9R,10S,13S,15R)-2,15-diacetyloxy-3-hydroxy-5,5,9-trimethyl-14-methylidene-11-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3fec7b80-8622-11ee-a7ce-8fd22efd62fa.jpg "2D Structure of [(1S,2R,3R,4S,6S,9R,10S,13S,15R)-2,15-diacetyloxy-3-hydroxy-5,5,9-trimethyl-14-methylidene-11-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate")
| 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 | 96.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.27% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.13% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.17% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.96% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.67% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.73% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.60% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.06% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.27% | 94.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.64% | 96.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.34% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.53% | 97.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.31% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.22% | 97.25% |
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.
| Isodon yuennanensis |
| PubChem | 162919686 |
| LOTUS | LTS0079613 |
| wikiData | Q105160579 |