[(3S)-5-[(1S,2R,3R,4aR,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate
| Internal ID | aa9bac5a-9ff6-4617-a25c-e4a49743ceb6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(3S)-5-[(1S,2R,3R,4aR,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate |
| SMILES (Canonical) | CC1C(CC2(C(C1(C)CCC(C)(C=C)OC(=O)C)CC(=O)C=C2C)C)O |
| SMILES (Isomeric) | C[C@H]1[C@@H](C[C@@]2([C@H]([C@]1(C)CC[C@@](C)(C=C)OC(=O)C)CC(=O)C=C2C)C)O |
| InChI | InChI=1S/C22H34O4/c1-8-20(5,26-16(4)23)9-10-21(6)15(3)18(25)13-22(7)14(2)11-17(24)12-19(21)22/h8,11,15,18-19,25H,1,9-10,12-13H2,2-7H3/t15-,18+,19-,20+,21+,22-/m0/s1 |
| InChI Key | RQPYCELBJXFVPW-GZTKFQDCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(3S)-5-[(1S,2R,3R,4aR,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/14d20ef0-8828-11ee-ace9-ab8ecea5ea97.jpg "2D Structure of [(3S)-5-[(1S,2R,3R,4aR,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate")
| 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 | 98.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.43% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.86% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.49% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.35% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.39% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.97% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.76% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.82% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.18% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.72% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.85% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.92% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.47% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.28% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.13% | 89.34% |
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.
| Stachys annua |
| PubChem | 162934689 |
| LOTUS | LTS0052603 |
| wikiData | Q105243514 |