[3a,10-diacetyloxy-13-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
| Internal ID | aaf10c4f-9736-4d6d-915e-aa34fd9884cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [3a,10-diacetyloxy-13-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | CC1CC2(C(C1OC(=O)C(C)C)C(C(=C)CC(C(C(C=CC(C2=O)C)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C)O)OC(=O)C |
| SMILES (Isomeric) | CC1CC2(C(C1OC(=O)C(C)C)C(C(=C)CC(C(C(C=CC(C2=O)C)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C)O)OC(=O)C |
| InChI | InChI=1S/C34H45NO10/c1-18(2)31(40)43-28-21(5)16-34(45-23(7)37)26(28)27(38)20(4)15-25(42-22(6)36)30(33(8,9)13-12-19(3)29(34)39)44-32(41)24-11-10-14-35-17-24/h10-14,17-19,21,25-28,30,38H,4,15-16H2,1-3,5-9H3 |
| InChI Key | XEHGURCLCKEXKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H45NO10 |
| Molecular Weight | 627.70 g/mol |
| Exact Mass | 627.30434663 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [3a,10-diacetyloxy-13-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ce09e120-853f-11ee-b085-ad3e4b7d4e2b.jpg "2D Structure of [3a,10-diacetyloxy-13-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.09% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.67% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.42% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.42% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.71% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 94.87% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.42% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.26% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.20% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.10% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.49% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.87% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.20% | 97.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.00% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.89% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.07% | 97.25% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.53% | 94.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.87% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.36% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.28% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.37% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.39% | 97.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.22% | 97.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.12% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.04% | 93.10% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.67% | 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 characias |
| PubChem | 163079710 |
| LOTUS | LTS0217578 |
| wikiData | Q105326345 |