[1-(2-acetyloxy-5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]methyl acetate
| Internal ID | c4b99a25-b35c-478c-a69a-fe76707b9acc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [1-(2-acetyloxy-5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]methyl acetate |
| SMILES (Canonical) | CC1=CC(=O)CC2C1(CCC(C2(C)CC(C(=CCO)C)OC(=O)C)COC(=O)C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC2C1(CCC(C2(C)CC(C(=CCO)C)OC(=O)C)COC(=O)C)C |
| InChI | InChI=1S/C24H36O6/c1-15(8-10-25)21(30-18(4)27)13-24(6)19(14-29-17(3)26)7-9-23(5)16(2)11-20(28)12-22(23)24/h8,11,19,21-22,25H,7,9-10,12-14H2,1-6H3 |
| InChI Key | NBZRDUKFWKBXGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [1-(2-acetyloxy-5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c25d58c0-853f-11ee-bca5-c550e2a53d54.jpg "2D Structure of [1-(2-acetyloxy-5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]methyl 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 | 97.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.25% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.31% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.39% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.61% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.20% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.78% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.08% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.70% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.14% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.07% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.55% | 96.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.96% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.27% | 82.69% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.04% | 94.80% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.38% | 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.
| Gomphostemma crinitum |
| PubChem | 162987323 |
| LOTUS | LTS0205380 |
| wikiData | Q105177089 |