[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
| Internal ID | 4ccb3f41-c7eb-427b-9dda-330307e32796 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate |
| SMILES (Canonical) | CC(CCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CCOC(=O)C |
| SMILES (Isomeric) | C[C@H](CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)CCOC(=O)C |
| InChI | InChI=1S/C22H40O3/c1-16(11-15-25-17(2)23)8-9-19-21(5)13-7-12-20(3,4)18(21)10-14-22(19,6)24/h16,18-19,24H,7-15H2,1-6H3/t16-,18+,19-,21+,22-/m1/s1 |
| InChI Key | NZKLGQRMNDHSPV-JLBAHBRCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H40O3 |
| Molecular Weight | 352.60 g/mol |
| Exact Mass | 352.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/da43e280-86aa-11ee-adb0-ebad61a201d0.jpg "2D Structure of [(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.03% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.58% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.56% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.40% | 82.69% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.49% | 95.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.84% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.31% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.87% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.42% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.33% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.98% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.48% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.86% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.30% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.24% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.20% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.11% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.67% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.47% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.27% | 92.50% |
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.
| Aeonium lindleyi |
| PubChem | 162919545 |
| LOTUS | LTS0126426 |
| wikiData | Q105188175 |