3-oxo-3-[[(1R,4R,9R,10S,13R,15R)-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]propanoic acid
| Internal ID | 4cc5ad04-a4a7-45b0-a4cd-4dce57f193fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 3-oxo-3-[[(1R,4R,9R,10S,13R,15R)-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]propanoic acid |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4OC(=O)CC(=O)O)C)C |
| SMILES (Isomeric) | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@H]4OC(=O)CC(=O)O)(C)C |
| InChI | InChI=1S/C23H34O4/c1-14-15-6-7-17-22(4)10-5-9-21(2,3)16(22)8-11-23(17,13-15)20(14)27-19(26)12-18(24)25/h15-17,20H,1,5-13H2,2-4H3,(H,24,25)/t15-,16-,17+,20-,22-,23-/m1/s1 |
| InChI Key | QKYIBJIGAUGMKR-NEIWCESCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O4 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of 3-oxo-3-[[(1R,4R,9R,10S,13R,15R)-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ccdd0210-85b6-11ee-afe4-a392f73abfe7.jpg "2D Structure of 3-oxo-3-[[(1R,4R,9R,10S,13R,15R)-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]propanoic 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.63% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.00% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.19% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.90% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.87% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.59% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.26% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 84.89% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.84% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.70% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.73% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.69% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.02% | 93.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.69% | 97.50% |
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.
| Nardia succulenta |
| PubChem | 163193177 |
| LOTUS | LTS0265531 |
| wikiData | Q105223402 |