[13-Acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate
| Internal ID | 8c1877d8-12b4-4a09-86be-1e22e6676c75 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters |
| IUPAC Name | [13-acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)CO)OC(=O)C)O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)CO)OC(=O)C)O)C |
| InChI | InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3 |
| InChI Key | DYHBGVHTKOPQDM-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C38H60O9 |
| Molecular Weight | 660.90 g/mol |
| Exact Mass | 660.42373349 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of [13-Acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d343bc00-854e-11ee-ae77-9142bca8fba7.jpg "2D Structure of [13-Acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 99.14% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 98.82% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.84% | 97.25% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 95.39% | 97.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.50% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.07% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.80% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.74% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.30% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.91% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.88% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.82% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.64% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.56% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.25% | 96.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.37% | 91.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.52% | 91.19% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.26% | 85.94% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.85% | 97.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.08% | 97.29% |
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.
| Croton flavens |
| Vernicia fordii |
| PubChem | 4411031 |
| LOTUS | LTS0225838 |
| wikiData | Q104991367 |