[(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
| Internal ID | 78128b26-bdc1-4ab5-bc6a-32bceffe2efe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| SMILES (Canonical) | CC1CC2(C(=O)C(C=CC(C(=O)C(CC(=C)C(C2(C1OC(=O)C3=CC=CC=C3)O)OC(=O)C)OC(=O)C)(C)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1C[C@@]2(C(=O)[C@@H](/C=C/C(C(=O)[C@H](CC(=C)[C@@H]([C@]2([C@H]1OC(=O)C3=CC=CC=C3)O)OC(=O)C)OC(=O)C)(C)C)C)OC(=O)C |
| InChI | InChI=1S/C33H40O11/c1-18-14-15-31(7,8)27(38)25(41-21(4)34)16-19(2)28(42-22(5)35)33(40)29(43-30(39)24-12-10-9-11-13-24)20(3)17-32(33,26(18)37)44-23(6)36/h9-15,18,20,25,28-29,40H,2,16-17H2,1,3-8H3/b15-14+/t18-,20+,25+,28+,29+,32+,33-/m1/s1 |
| InChI Key | BRDRQNZVFVARSQ-VBDNCCIJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H40O11 |
| Molecular Weight | 612.70 g/mol |
| Exact Mass | 612.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f71f63a0-8742-11ee-8ee3-c3866219eb15.jpg "2D Structure of [(1S,2S,3aR,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-13a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-2,3,5,10,11,13-hexahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.95% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.74% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.79% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.61% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.67% | 91.19% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.50% | 92.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.19% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.92% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.83% | 89.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.24% | 92.97% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.10% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.41% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.66% | 94.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.06% | 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.
| Physalis peruviana |
| PubChem | 11433490 |
| LOTUS | LTS0064162 |
| wikiData | Q105101487 |