8H-Cyclopentacyclododecen-8-one, 13,13a-bis(acetyloxy)-3-(benzoyloxy)-1,2,3,3a,6,7,9,12,13,13a-decahydro-6-hydroxy-2,5,9,9,12-pentamethyl-, (2R,3S,3aS,4E,6R,10E,12R,13R,13aR)-
| Internal ID | b60bc867-fc3c-4c4f-a5e7-2e5ab889f60b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [(1S,2R,3aR,4R,5R,6Z,11R,12Z,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(35)16-25(34)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,39-22(5)33)28(18)37-21(4)32/h8-15,18,20,24-25,27-28,34H,16-17H2,1-7H3/b14-13-,19-15-/t18-,20-,24+,25-,27+,28-,31-/m1/s1 |
| InChI Key | OQLAYVOSMBSWSF-FOFWAKMFSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C31H40O8 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 4.30 |
| 81542-94-1 |
| 8H-Cyclopentacyclododecen-8-one, 13,13a-bis(acetyloxy)-3-(benzoyloxy)-1,2,3,3a,6,7,9,12,13,13a-decahydro-6-hydroxy-2,5,9,9,12-pentamethyl-, (2R,3S,3aS,4E,6R,10E,12R,13R,13aR)- |
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.70% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.87% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.68% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.84% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.28% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.99% | 90.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.21% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.21% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.42% | 83.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.85% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 85.07% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.45% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.35% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.57% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.25% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.27% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.16% | 91.07% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.13% | 87.67% |
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.
| Euphorbia helioscopia |
| PubChem | 6440690 |
| LOTUS | LTS0080039 |
| wikiData | Q105013153 |