3-oxo-3-[[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]propanoic acid
| Internal ID | 64016d23-e5be-46b3-97ba-a161174cb860 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 3-oxo-3-[[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]propanoic acid |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2CCC(C3OC(=O)CC(=O)O)C(=C)C4)C)C |
| SMILES (Isomeric) | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H]([C@H]3OC(=O)CC(=O)O)C(=C)C4)(C)C |
| InChI | InChI=1S/C23H34O4/c1-14-13-23-11-8-16-21(2,3)9-5-10-22(16,4)17(23)7-6-15(14)20(23)27-19(26)12-18(24)25/h15-17,20H,1,5-13H2,2-4H3,(H,24,25)/t15-,16+,17-,20+,22+,23-/m0/s1 |
| InChI Key | WXEPVCSEQBRFAJ-DEZBNHKRSA-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 | 5.60 |
| There are no found synonyms. |
![2D Structure of 3-oxo-3-[[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/90c489a0-86e2-11ee-b272-15fc1b09583a.jpg "2D Structure of 3-oxo-3-[[(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-16-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.04% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.32% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.74% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.39% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.72% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.56% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.23% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.12% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.98% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.84% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.73% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.70% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.23% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 83.22% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.05% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.80% | 97.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.50% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.77% | 95.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.52% | 98.10% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.45% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.14% | 94.45% |
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 scalaris |
| PubChem | 163189443 |
| LOTUS | LTS0231611 |
| wikiData | Q105314551 |