[(3S)-5-[(1R,4aS,6S,7S,8aS)-7-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate
| Internal ID | af8fe5d3-6da5-45f0-bc64-40d8e06287e9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(3S)-5-[(1R,4aS,6S,7S,8aS)-7-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate |
| SMILES (Canonical) | CC1=CCC2C(C(C(CC2(C1CCC(C)CCOC(=O)C)C)OC(=O)C)O)(C)C |
| SMILES (Isomeric) | CC1=CC[C@H]2[C@]([C@@H]1CC[C@H](C)CCOC(=O)C)(C[C@@H]([C@H](C2(C)C)O)OC(=O)C)C |
| InChI | InChI=1S/C24H40O5/c1-15(12-13-28-17(3)25)8-10-19-16(2)9-11-21-23(5,6)22(27)20(29-18(4)26)14-24(19,21)7/h9,15,19-22,27H,8,10-14H2,1-7H3/t15-,19+,20-,21+,22+,24-/m0/s1 |
| InChI Key | WWVYCXGWNHHXOT-KTIJTLQUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O5 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [(3S)-5-[(1R,4aS,6S,7S,8aS)-7-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4f577290-85df-11ee-abcc-ade3a70342ed.jpg "2D Structure of [(3S)-5-[(1R,4aS,6S,7S,8aS)-7-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.72% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.80% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.63% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.09% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.47% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.74% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.94% | 94.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.52% | 91.65% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.54% | 94.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.09% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.22% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.97% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.56% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.37% | 91.19% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.08% | 94.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.06% | 95.56% |
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.
| Gymnosperma glutinosum |
| PubChem | 162878629 |
| LOTUS | LTS0103781 |
| wikiData | Q105314375 |