(1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | 4a430f93-d1f1-4c7c-b993-14b4ef98a330 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4=O)(C)C(=O)O |
| SMILES (Isomeric) | C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)(C)C(=O)O |
| InChI | InChI=1S/C20H28O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,18-,19+,20-/m1/s1 |
| InChI Key | WQBNGXOJBVBQKP-YBDDNXDTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/71e5eca0-876e-11ee-a920-b98410d4549d.jpg "2D Structure of (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.51% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.13% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.59% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.08% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.81% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.73% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.34% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.32% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.67% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.63% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.52% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.52% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.39% | 95.89% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.21% | 99.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.14% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.01% | 97.05% |
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 kongensis |
| Croton tricolor |
| PubChem | 14109732 |
| LOTUS | LTS0172904 |
| wikiData | Q105310312 |