(1S,3R,4S,5S,9S,10R,13R)-3-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | 1725322e-53b3-4932-8960-8cd6f6d33d5c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,3R,4S,5S,9S,10R,13R)-3-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | CC(=O)OC1CC23CC(CCC2C4(C1C(CCC4)(C)C(=O)O)C)C(=C)C3 |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@]23C[C@@H](CC[C@H]2[C@]4([C@H]1[C@@](CCC4)(C)C(=O)O)C)C(=C)C3 |
| InChI | InChI=1S/C22H32O4/c1-13-10-22-11-15(13)6-7-17(22)20(3)8-5-9-21(4,19(24)25)18(20)16(12-22)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16-,17+,18+,20+,21+,22-/m1/s1 |
| InChI Key | XDEDGBSGSOJBIY-ZVLKMEQASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (1S,3R,4S,5S,9S,10R,13R)-3-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ceb440d0-87fc-11ee-a775-19e0b6255f85.jpg "2D Structure of (1S,3R,4S,5S,9S,10R,13R)-3-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid")
| 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 | 95.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.96% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.74% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.65% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.08% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.02% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.41% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.37% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.34% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.34% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.13% | 96.38% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.84% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.26% | 94.08% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.00% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.34% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.30% | 82.69% |
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.
| Stachys sylvatica |
| PubChem | 102239798 |
| LOTUS | LTS0072205 |
| wikiData | Q105325663 |