[(1R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
| Internal ID | ac084f2b-4514-4b5b-8435-86e0bb108a3f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate |
| SMILES (Canonical) | CC1CC(C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C)OC(=O)C |
| SMILES (Isomeric) | CC1C[C@H](C2[C@@](C1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C |
| InChI | InChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15?,18-,19?,21+,22?/m1/s1 |
| InChI Key | QKHCQFQIJKXMOE-RCFWFKTESA-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) | 59.70 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(1R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4769b410-86c5-11ee-9891-0b72ffd60a17.jpg "2D Structure of [(1R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-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 | 97.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.40% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.40% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.24% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.20% | 97.79% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.19% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.70% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.82% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.70% | 91.19% |
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.
| Vitex agnus-castus |
| Vitex trifolia |
| Vitex trifolia subsp. litoralis |
| PubChem | 5321001 |
| LOTUS | LTS0192398 |
| wikiData | Q105223111 |