[(E)-5-[(1S,4aR,5S,8aR)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
| Internal ID | 1f54792d-d8bb-4f48-b1bc-8c9ec6633dc3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(E)-5-[(1S,4aR,5S,8aR)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate |
| SMILES (Canonical) | CC(=CCOC(=O)C)CCC1C(=C)CCC2C1(CCCC2(C)C=O)C |
| SMILES (Isomeric) | C/C(=C\COC(=O)C)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C=O)C |
| InChI | InChI=1S/C22H34O3/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/h11,15,19-20H,2,6-10,12-14H2,1,3-5H3/b16-11+/t19-,20-,21+,22+/m0/s1 |
| InChI Key | DVASWGUNFKKFPR-LCSZQOBJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of [(E)-5-[(1S,4aR,5S,8aR)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cd374ca0-85fa-11ee-bd32-b5c2289465c8.jpg "2D Structure of [(E)-5-[(1S,4aR,5S,8aR)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.24% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.20% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.64% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.95% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.91% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.72% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.17% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.41% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.07% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.38% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.92% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.64% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.22% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.30% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.23% | 100.00% |
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.
| Cryptomeria japonica |
| PubChem | 14888882 |
| LOTUS | LTS0247016 |
| wikiData | Q104989769 |