(2,3,6-Triacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
| Internal ID | 46a656b8-b512-43b0-adfe-f938cc4a05be |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (2,3,6-triacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(C3C(CC4CC3(C(C(C2C(C1OC(=O)C)(C)C)OC(=O)C)OC(=O)C)C(=O)C4=C)O)C |
| SMILES (Isomeric) | CC(=O)OC1CC2(C3C(CC4CC3(C(C(C2C(C1OC(=O)C)(C)C)OC(=O)C)OC(=O)C)C(=O)C4=C)O)C |
| InChI | InChI=1S/C28H38O10/c1-12-17-9-18(33)21-27(8)11-19(35-13(2)29)24(37-15(4)31)26(6,7)22(27)20(36-14(3)30)25(38-16(5)32)28(21,10-17)23(12)34/h17-22,24-25,33H,1,9-11H2,2-8H3 |
| InChI Key | IEOCNYFJRSNLAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O10 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (2,3,6-Triacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7d24cc80-8829-11ee-9656-c1ae01dd6247.jpg "2D Structure of (2,3,6-Triacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.62% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.33% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.87% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.48% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.17% | 90.17% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.12% | 95.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.61% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.66% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.59% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.09% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.11% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.85% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
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 rubescens |
| PubChem | 14058891 |
| LOTUS | LTS0187433 |
| wikiData | Q105111889 |