[(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate
| Internal ID | 05dab30e-46b9-42a2-83f3-88acce22f252 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate |
| SMILES (Canonical) | CC1CCC(C1C(=O)OCC2(CCCC3(C2CC=C4C3CCC(C4)(C)C=C)C)C)C(=O)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]([C@@H]1C(=O)OC[C@@]2(CCC[C@]3([C@@H]2CC=C4[C@@H]3CC[C@](C4)(C)C=C)C)C)C(=O)C |
| InChI | InChI=1S/C29H44O3/c1-7-27(4)16-13-23-21(17-27)10-12-24-28(5,14-8-15-29(23,24)6)18-32-26(31)25-19(2)9-11-22(25)20(3)30/h7,10,19,22-25H,1,8-9,11-18H2,2-6H3/t19-,22+,23-,24+,25+,27-,28-,29+/m0/s1 |
| InChI Key | BACJZVCXASSNGU-PBJSNUSUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H44O3 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bde5b0b0-8578-11ee-b00e-1988332a2481.jpg "2D Structure of [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.09% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.68% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.81% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.66% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.05% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.89% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.59% | 97.53% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.22% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.43% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.04% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 83.85% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.80% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.52% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.72% | 95.50% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.52% | 86.67% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.46% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.02% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.62% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.45% | 100.00% |
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.
| Nepeta tuberosa |
| PubChem | 162929420 |
| LOTUS | LTS0208148 |
| wikiData | Q104922086 |