[(2S,4aS,6R,8R,8aR)-8a-(acetyloxymethyl)-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 1eb5cbb8-de68-433a-bf6c-e673a45ee12b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2S,4aS,6R,8R,8aR)-8a-(acetyloxymethyl)-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O6/c1-9-17(3)24(30)33-20-14-25(6,7)23-13-22(29)18(4)21(11-12-26(8,31)10-2)27(23,15-20)16-32-19(5)28/h9-10,20-23,29,31H,2,4,11-16H2,1,3,5-8H3/b17-9-/t20-,21-,22+,23-,26-,27-/m0/s1 |
| InChI Key | NTBUNIPLWOGODD-AVFUMECVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H42O6 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [(2S,4aS,6R,8R,8aR)-8a-(acetyloxymethyl)-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e59c6640-861d-11ee-a26c-b3e5ccf1f21c.jpg "2D Structure of [(2S,4aS,6R,8R,8aR)-8a-(acetyloxymethyl)-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate")
| 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 | 96.90% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.66% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.88% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.11% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.63% | 90.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.74% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.14% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.57% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.63% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.18% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.96% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.42% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.09% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.91% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.46% | 89.34% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 81.13% | 81.29% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.49% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.39% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.37% | 92.94% |
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.
| Waitzia acuminata |
| PubChem | 14355877 |
| LOTUS | LTS0200998 |
| wikiData | Q105185358 |