[(3R)-5-[(1S,4aR,5S,8aR)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
| Internal ID | e02f7341-1cf9-44ea-87d4-36525d3e86e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(3R)-5-[(1S,4aR,5S,8aR)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate |
| SMILES (Canonical) | CC(CCC1C(=C)CCC2C1(CCCC2(C)C=O)C)CCOC(=O)C |
| SMILES (Isomeric) | C[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C=O)C)CCOC(=O)C |
| InChI | InChI=1S/C22H36O3/c1-16(11-14-25-18(3)24)7-9-19-17(2)8-10-20-21(4,15-23)12-6-13-22(19,20)5/h15-16,19-20H,2,6-14H2,1,3-5H3/t16-,19+,20+,21-,22-/m1/s1 |
| InChI Key | IVFCAGMMCORQEJ-WIXLDOGYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of [(3R)-5-[(1S,4aR,5S,8aR)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7b576180-853b-11ee-9b8b-7bc38e0211e1.jpg "2D Structure of [(3R)-5-[(1S,4aR,5S,8aR)-5-formyl-5,8a-dimethyl-2-methylidene-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.83% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.45% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.99% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.93% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.78% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.77% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.35% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.16% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.90% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.60% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.19% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.62% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.26% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.12% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.93% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.34% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.21% | 96.47% |
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.
| Araucaria araucana |
| PubChem | 13945198 |
| LOTUS | LTS0097285 |
| wikiData | Q105121005 |