[(1'R,2R,4'S,6'R,9'R,10'S,13'R,15'S)-6'-hydroxy-5',5',9'-trimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-15'-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 66c29651-e208-4209-8cb8-ae4cf0966451 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1'R,2R,4'S,6'R,9'R,10'S,13'R,15'S)-6'-hydroxy-5',5',9'-trimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-15'-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C23CCC4C(C(CCC4(C2CCC(C3)C15CO5)C)O)(C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@H](C3)[C@@]15CO5)(CC[C@H](C4(C)C)O)C |
| InChI | InChI=1S/C25H38O4/c1-6-15(2)20(27)29-21-24-12-9-17-22(3,4)19(26)10-11-23(17,5)18(24)8-7-16(13-24)25(21)14-28-25/h6,16-19,21,26H,7-14H2,1-5H3/b15-6-/t16-,17-,18+,19-,21+,23-,24-,25+/m1/s1 |
| InChI Key | PCABRNORLWDGEA-RVOYGIDFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O4 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(1'R,2R,4'S,6'R,9'R,10'S,13'R,15'S)-6'-hydroxy-5',5',9'-trimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-15'-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1d0b14a0-848e-11ee-bbca-6bd45120fa67.jpg "2D Structure of [(1'R,2R,4'S,6'R,9'R,10'S,13'R,15'S)-6'-hydroxy-5',5',9'-trimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-15'-yl] (Z)-2-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.33% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.71% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.64% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.06% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.40% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.89% | 92.98% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.73% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.37% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.16% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.25% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.11% | 82.69% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.72% | 98.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.16% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.39% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.28% | 91.07% |
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.
| Linum tenuifolium |
| PubChem | 101676155 |
| LOTUS | LTS0219110 |
| wikiData | Q105205560 |