(1R,4R,9R,10R,12S,13R,14R)-5,5,9-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-13-carbaldehyde
| Internal ID | 3ec4cdb7-3013-47df-a072-394c003952d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,4R,9R,10R,12S,13R,14R)-5,5,9-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-13-carbaldehyde |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2CC5C(C3)C5(C4)C=O)C)C |
| SMILES (Isomeric) | C[C@@]12CCCC([C@H]1CC[C@@]34[C@H]2C[C@H]5[C@@H](C3)[C@]5(C4)C=O)(C)C |
| InChI | InChI=1S/C20H30O/c1-17(2)6-4-7-18(3)15(17)5-8-19-10-14-13(9-16(18)19)20(14,11-19)12-21/h12-16H,4-11H2,1-3H3/t13-,14+,15+,16-,18+,19+,20+/m0/s1 |
| InChI Key | VRDWIHKRSRINBB-AWKFRVKISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (1R,4R,9R,10R,12S,13R,14R)-5,5,9-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-13-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/bd1ba200-829c-11ee-92ce-dbbc9294ed9e.jpg "2D Structure of (1R,4R,9R,10R,12S,13R,14R)-5,5,9-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-13-carbaldehyde")
| 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 | 97.25% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.36% | 96.38% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 91.97% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.41% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.82% | 95.69% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.07% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.82% | 96.09% |
| CHEMBL268 | P43235 | Cathepsin K | 85.73% | 96.85% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.61% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.66% | 96.43% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.62% | 92.98% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.36% | 91.03% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.79% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.78% | 95.93% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.10% | 97.93% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.94% | 98.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.90% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.79% | 89.34% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.59% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.34% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.11% | 99.18% |
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.
| Jungermannia exsertifolia |
| PubChem | 162916650 |
| LOTUS | LTS0110544 |
| wikiData | Q105291705 |