(1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
| Internal ID | 4c1b47e6-7c06-4c2e-89c1-adaf362ad739 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)C(=O)O)C)C |
| SMILES (Isomeric) | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)C(=O)O)(C)C |
| InChI | InChI=1S/C20H32O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h13-16H,4-12H2,1-3H3,(H,21,22)/t13-,14+,15-,16+,19-,20+/m1/s1 |
| InChI Key | KNCGYSOHQZGPKT-XOHIKNMTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1s4r9r10r13r14s-559-trimethyltetracyclo11210110049hexadecane-14-carboxylic-acid.jpg "2D Structure of (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-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 | 97.43% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.32% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.05% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.89% | 96.61% |
| CHEMBL268 | P43235 | Cathepsin K | 86.42% | 96.85% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.66% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.27% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.56% | 98.10% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.39% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.00% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.84% | 91.19% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.62% | 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.
| Annona glabra |
| Aristolochia triangularis |
| PubChem | 101879007 |
| LOTUS | LTS0075284 |
| wikiData | Q105143324 |