[(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-2,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
| Internal ID | 4c34df29-7cc7-4496-8c68-8fbc55f2b6c9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-2,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O5/c1-16-8-9-20-24(5)12-7-11-23(3,4)19(24)10-13-25(20,6)21(16)22(28)30-15-18(27)14-29-17(2)26/h8-9,16,18-21,27H,7,10-15H2,1-6H3/t16-,18+,19-,20+,21-,24-,25+/m1/s1 |
| InChI Key | QGHZNFCWCVJEOX-SDIKMXJASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40O5 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-2,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/78a03700-86b7-11ee-b9a7-cf6e7be45473.jpg "2D Structure of [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-2,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate")
| 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 | 98.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.28% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.99% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.37% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.73% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.55% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.44% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.11% | 94.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.68% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.96% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.31% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.26% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.67% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.53% | 98.75% |
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.
| There are no matching plants. |
| PubChem | 21588862 |
| LOTUS | LTS0086005 |
| wikiData | Q105220061 |