[(1S,4aS,5R,7R,8aR)-7-hydroxy-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3-oxo-2,4,5,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
| Internal ID | 466340d6-341d-4a7f-a802-a483a03a71b2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aS,5R,7R,8aR)-7-hydroxy-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3-oxo-2,4,5,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | CC(=CCO)CCC1C(=C)C(CC2C1(CC(=O)CC2(C)COC(=O)C)C)O |
| SMILES (Isomeric) | C/C(=C/CO)/CC[C@H]1C(=C)[C@@H](C[C@@H]2[C@@]1(CC(=O)C[C@]2(C)COC(=O)C)C)O |
| InChI | InChI=1S/C22H34O5/c1-14(8-9-23)6-7-18-15(2)19(26)10-20-21(4,13-27-16(3)24)11-17(25)12-22(18,20)5/h8,18-20,23,26H,2,6-7,9-13H2,1,3-5H3/b14-8-/t18-,19+,20-,21+,22+/m0/s1 |
| InChI Key | AHIPHYZNSMHQBT-ITOMHQBLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,5R,7R,8aR)-7-hydroxy-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3-oxo-2,4,5,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6cef5550-8409-11ee-9be1-3dbda7502027.jpg "2D Structure of [(1S,4aS,5R,7R,8aR)-7-hydroxy-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3-oxo-2,4,5,7,8,8a-hexahydronaphthalen-1-yl]methyl 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 | 95.15% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.29% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.12% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.39% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.34% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.22% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.07% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.51% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.84% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.83% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.35% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.16% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.86% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.11% | 96.77% |
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.
| Hyptis spicigera |
| PubChem | 21672196 |
| LOTUS | LTS0061807 |
| wikiData | Q104912250 |