[(1R,2R,6R,10R,11R,13R,14R,15S)-1,4,8,11,12,12,15-heptamethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
| Internal ID | efe504de-8168-405a-8995-fececdfe9814 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
| IUPAC Name | [(1R,2R,6R,10R,11R,13R,14R,15S)-1,4,8,11,12,12,15-heptamethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate |
| SMILES (Canonical) | CC1C(C2(C(C2(C3C1(C4C=C(C(=O)C4CC(=C3)C)C)C)C)(C)C)OC(=O)C(C)C)OC(=O)C5=CC=CC=C5 |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@]2([C@@](C2(C)C)([C@H]3[C@]1([C@@H]4C=C(C(=O)[C@@H]4CC(=C3)C)C)C)C)OC(=O)C(C)C)OC(=O)C5=CC=CC=C5 |
| InChI | InChI=1S/C33H42O5/c1-18(2)28(35)38-33-27(37-29(36)22-13-11-10-12-14-22)21(5)31(8)24-17-20(4)26(34)23(24)15-19(3)16-25(31)32(33,9)30(33,6)7/h10-14,16-18,21,23-25,27H,15H2,1-9H3/t21-,23-,24-,25-,27-,31-,32-,33-/m1/s1 |
| InChI Key | YQTZYDOJRMSXRA-MIOUUXTKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H42O5 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,6R,10R,11R,13R,14R,15S)-1,4,8,11,12,12,15-heptamethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2bbe8850-85fe-11ee-abe0-79886c1a9076.jpg "2D Structure of [(1R,2R,6R,10R,11R,13R,14R,15S)-1,4,8,11,12,12,15-heptamethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 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 | 97.65% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.08% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.64% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.11% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.07% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.08% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.75% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.69% | 96.47% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.05% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.93% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.76% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 84.73% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.52% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.73% | 97.79% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.31% | 97.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.94% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.54% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.06% | 93.03% |
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.
| Clitoria ternatea |
| Euphorbia bupleuroides |
| PubChem | 162817216 |
| LOTUS | LTS0075652 |
| wikiData | Q104950892 |