[(4S,5R,9R,10S,12R,14R,15R)-14,15-dihydroxy-5,9-dimethyl-13-methylidene-2-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate
| Internal ID | 855e6a1c-11bf-4ce8-ac8e-f68176074793 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | [(4S,5R,9R,10S,12R,14R,15R)-14,15-dihydroxy-5,9-dimethyl-13-methylidene-2-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCCC2(C1CC(=O)C34C2CC(CC3O)C(=C)C4O)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1CC(=O)C34[C@H]2C[C@H](C[C@H]3O)C(=C)[C@H]4O)C)C |
| InChI | InChI=1S/C22H32O5/c1-12-14-8-16-21(4)7-5-6-20(3,11-27-13(2)23)15(21)10-18(25)22(16,19(12)26)17(24)9-14/h14-17,19,24,26H,1,5-11H2,2-4H3/t14-,15-,16+,17-,19-,20+,21-,22?/m1/s1 |
| InChI Key | BYVWPVXIWCZURJ-LKYQUMQOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(4S,5R,9R,10S,12R,14R,15R)-14,15-dihydroxy-5,9-dimethyl-13-methylidene-2-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/635eff20-8674-11ee-bc10-87ff869a708f.jpg "2D Structure of [(4S,5R,9R,10S,12R,14R,15R)-14,15-dihydroxy-5,9-dimethyl-13-methylidene-2-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.55% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.74% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.88% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.42% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.31% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.13% | 96.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.69% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.24% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.21% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.80% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.53% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.47% | 91.19% |
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.
| Isodon eriocalyx |
| PubChem | 53321795 |
| LOTUS | LTS0103076 |
| wikiData | Q104949973 |