(1R,2S,4S,5S,9S,10S,12R,13R,14S)-2-acetyloxy-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
| Internal ID | f70d88a6-a3c3-4b8b-8b5d-1f09d89fe708 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2S,4S,5S,9S,10S,12R,13R,14S)-2-acetyloxy-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O4/c1-12(23)26-17-9-15-19(2,6-5-7-20(15,3)18(24)25)16-8-13-14-10-22(16,17)11-21(13,14)4/h13-17H,5-11H2,1-4H3,(H,24,25)/t13-,14+,15+,16+,17+,19-,20+,21-,22-/m1/s1 |
| InChI Key | GTVZKXBUEWHMES-XIYNZETQSA-N |
| Popularity | 4 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 | 4.40 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,5S,9S,10S,12R,13R,14S)-2-acetyloxy-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/52050a40-8572-11ee-8ca6-e770e78ce01e.jpg "2D Structure of (1R,2S,4S,5S,9S,10S,12R,13R,14S)-2-acetyloxy-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.91% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.28% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.48% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.63% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.79% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.51% | 96.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.07% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.34% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.68% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.77% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.48% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.45% | 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.
| Croton gratissimus var. gratissimus |
| Xylopia quintasii |
| PubChem | 162962873 |
| LOTUS | LTS0084543 |
| wikiData | Q105019567 |