[2-[1-acetyloxy-2-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-4-hydroxybut-2-enyl] acetate
| Internal ID | 4373d3a3-c0ac-4eb3-9f1c-cc66e72a018f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [2-[1-acetyloxy-2-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-4-hydroxybut-2-enyl] acetate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CC(C(=CCO)COC(=O)C)OC(=O)C)CCCC2=C)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CC(C(=CCO)COC(=O)C)OC(=O)C)CCCC2=C)C |
| InChI | InChI=1S/C24H38O5/c1-16-8-7-9-22-23(16,5)12-10-17(2)24(22,6)14-21(29-19(4)27)20(11-13-25)15-28-18(3)26/h11,17,21-22,25H,1,7-10,12-15H2,2-6H3 |
| InChI Key | XKSHVSAIYAQZDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [2-[1-acetyloxy-2-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-4-hydroxybut-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f49fb700-8753-11ee-9070-c1bf1c3178aa.jpg "2D Structure of [2-[1-acetyloxy-2-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-4-hydroxybut-2-enyl] 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.87% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.84% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.76% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.95% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.91% | 94.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.62% | 92.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.06% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.77% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.65% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.60% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.96% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.10% | 94.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.94% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.78% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.70% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.62% | 95.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.11% | 97.47% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.00% | 97.93% |
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.
| Linaria saxatilis |
| PubChem | 162967765 |
| LOTUS | LTS0055231 |
| wikiData | Q105329690 |