(1R,2S,4S,5R,9S,10S,13R)-2-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | b3aed17d-4a4a-43c0-b82b-ea014973ad73 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2S,4S,5R,9S,10S,13R)-2-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | CC(=O)OC1CC2C(CCCC2(C)C(=O)O)(C3C14CC(CC3)C(=C)C4)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]2[C@@](CCC[C@@]2(C)C(=O)O)([C@H]3[C@]14C[C@@H](CC3)C(=C)C4)C |
| InChI | InChI=1S/C22H32O4/c1-13-11-22-12-15(13)6-7-16(22)20(3)8-5-9-21(4,19(24)25)17(20)10-18(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 | OTGKWSJHAGHYIW-YERFVPTOSA-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 | 4.50 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,5R,9S,10S,13R)-2-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0678e4c0-8681-11ee-a4e8-910ccd5fe304.jpg "2D Structure of (1R,2S,4S,5R,9S,10S,13R)-2-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.16% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.82% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.46% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.15% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.05% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.83% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.84% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.82% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.41% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.21% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.08% | 94.62% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.53% | 98.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.11% | 95.56% |
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.
| Xylopia acutiflora |
| Xylopia aethiopica |
| PubChem | 101682572 |
| LOTUS | LTS0195148 |
| wikiData | Q105199626 |