[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] hexadecanoate
| Internal ID | bd490b64-f8d5-40b9-9f29-e7ddec95ff3e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids > Phorbol esters |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OC1C(C2(C3C=C(C(=O)C3(C=C(C(=O)C2C4C1(C4(C)C)OC(=O)C)CO)O)C)O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@]3(C=C(C(=O)[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)O)C)O)C |
| InChI | InChI=1S/C38H58O9/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(41)46-34-25(3)37(45)28-21-24(2)33(43)36(28,44)22-27(23-39)31(42)30(37)32-35(5,6)38(32,34)47-26(4)40/h21-22,25,28,30,32,34,39,44-45H,7-20,23H2,1-6H3/t25-,28-,30+,32-,34-,36-,37+,38-/m1/s1 |
| InChI Key | UGLDZOFBSCTYKE-RYGUHGBOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H58O9 |
| Molecular Weight | 658.90 g/mol |
| Exact Mass | 658.40808342 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/acffe540-85a9-11ee-8da6-cf5444ce6b89.jpg "2D Structure of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-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 | 98.50% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.99% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 92.95% | 97.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.28% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.53% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.27% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.33% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.67% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.71% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.93% | 99.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.16% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.94% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.34% | 82.69% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.07% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.92% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.51% | 90.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.44% | 93.31% |
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.
| Triadica sebifera |
| Vernicia fordii |
| PubChem | 70685304 |
| LOTUS | LTS0256353 |
| wikiData | Q105272419 |