[(4S,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate
| Internal ID | 9a8e99b7-d57e-44eb-8eca-00f1c4ee9e12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids |
| IUPAC Name | [(4S,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O3/c1-11(2)9-16-10-13(4)17-8-7-12(3)18-20(17)19(16)14(5)21(24)22(18)25-15(6)23/h9,12-13,16-17,24H,7-8,10H2,1-6H3/t12-,13-,16+,17+/m0/s1 |
| InChI Key | IAAMNUWDKZNQQI-WRFANHODSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O3 |
| Molecular Weight | 342.50 g/mol |
| Exact Mass | 342.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [(4S,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/455cd8e0-8783-11ee-b943-85760a9dc8f5.jpg "2D Structure of [(4S,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.23% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.10% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.45% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.13% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.02% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.80% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.75% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.08% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.11% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.08% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.02% | 96.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.14% | 93.04% |
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.
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| There are no matching plants. |
| PubChem | 21778549 |
| LOTUS | LTS0136512 |
| wikiData | Q105035994 |