[(1S,2S,3S,3aS,4R,5S,6E,9S,11R,12Z,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
| Internal ID | 8648bff8-e23e-447e-aec9-f72bb5820708 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [(1S,2S,3S,3aS,4R,5S,6E,9S,11R,12Z,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate |
| SMILES (Canonical) | CC1C(C2C=C(C(CC(C(C=CC(C(C2(C1O)OC(=O)C)O)(C)O)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)C)OC(=O)C4=CC=CC=C4 |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H]2/C=C(\[C@@H](C[C@@H](C(/C=C/[C@]([C@H]([C@]2([C@H]1O)OC(=O)C)O)(C)O)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)/C)OC(=O)C4=CC=CC=C4 |
| InChI | InChI=1S/C38H46O11/c1-22-20-28-31(48-34(43)27-16-12-9-13-17-27)23(2)32(41)38(28,49-25(4)40)35(44)37(7,45)19-18-36(5,6)30(46-24(3)39)21-29(22)47-33(42)26-14-10-8-11-15-26/h8-20,23,28-32,35,41,44-45H,21H2,1-7H3/b19-18+,22-20-/t23-,28+,29-,30+,31+,32+,35-,37+,38+/m1/s1 |
| InChI Key | IRMXGIKDWJKAIM-SXCTYVFVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H46O11 |
| Molecular Weight | 678.80 g/mol |
| Exact Mass | 678.30401228 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,3aS,4R,5S,6E,9S,11R,12Z,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/98890db0-856f-11ee-92a9-1375648a4e2c.jpg "2D Structure of [(1S,2S,3S,3aS,4R,5S,6E,9S,11R,12Z,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-11-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.17% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.70% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.48% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 86.45% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.80% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.46% | 94.62% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.17% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.87% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.79% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.93% | 82.69% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.87% | 94.08% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.52% | 83.00% |
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 tithymaloides |
| PubChem | 23642402 |
| LOTUS | LTS0175997 |
| wikiData | Q105118967 |