[(1S,2S,3aS,5R,6E,9R,10S,11S,12S,13E)-2,9,10,11-tetraacetyloxy-3a,12-dihydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate
| Internal ID | 2e706867-e2a3-4079-8731-6b473496a661 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [(1S,2S,3aS,5R,6E,9R,10S,11S,12S,13E)-2,9,10,11-tetraacetyloxy-3a,12-dihydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate |
| SMILES (Canonical) | CC1C=CC(C(C(C(C(C=C2C(C(CC2(C1=O)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)(C)O)OC(=O)C)OC(=O)C)OC(=O)C)(C)C |
| SMILES (Isomeric) | C[C@@H]1/C=C/C([C@H]([C@@H]([C@@H]([C@@](/C=C/2\[C@@H]([C@@](C[C@]2(C1=O)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)(C)O)OC(=O)C)OC(=O)C)OC(=O)C)(C)C |
| InChI | InChI=1S/C35H44O13/c1-19-15-16-32(6,7)29(45-21(3)37)26(44-20(2)36)30(46-22(4)38)33(8,42)17-25-28(47-31(41)24-13-11-10-12-14-24)34(9,48-23(5)39)18-35(25,43)27(19)40/h10-17,19,26,28-30,42-43H,18H2,1-9H3/b16-15+,25-17+/t19-,26+,28+,29+,30+,33+,34+,35+/m1/s1 |
| InChI Key | YGSDUKGUMWEUHW-JRXQKMNGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H44O13 |
| Molecular Weight | 672.70 g/mol |
| Exact Mass | 672.27819145 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3aS,5R,6E,9R,10S,11S,12S,13E)-2,9,10,11-tetraacetyloxy-3a,12-dihydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b15d86e0-8376-11ee-b0a7-e5fc87efeb84.jpg "2D Structure of [(1S,2S,3aS,5R,6E,9R,10S,11S,12S,13E)-2,9,10,11-tetraacetyloxy-3a,12-dihydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,3,5,9,10,11-hexahydrocyclopenta[12]annulen-1-yl] 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.55% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.35% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.76% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.30% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.74% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.68% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.28% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.60% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.79% | 93.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.47% | 81.11% |
| CHEMBL5028 | O14672 | ADAM10 | 82.90% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.39% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.61% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.20% | 91.07% |
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 hyssopifolia |
| PubChem | 163193924 |
| LOTUS | LTS0213928 |
| wikiData | Q105348248 |