(1R,9R,10R,13R,14R)-14-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione
| Internal ID | d5b22160-780f-4937-a546-53b18c1b0a05 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,9R,10R,13R,14R)-14-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC(=O)C23C1(CCC2C4(CCC(=O)C=C4C(=O)C3)C)C |
| SMILES (Isomeric) | C[C@@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC(=O)[C@@]23[C@@]1(CC[C@@H]2[C@]4(CCC(=O)C=C4C(=O)C3)C)C |
| InChI | InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)21-9-10-25(31)28-16-23(30)22-15-20(29)11-13-26(22,5)24(28)12-14-27(21,28)6/h7-8,15,17-19,21,24H,9-14,16H2,1-6H3/b8-7+/t18-,19-,21+,24+,26-,27+,28-/m0/s1 |
| InChI Key | MHVQURVXZWOWCF-XLBCRWAMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O3 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (1R,9R,10R,13R,14R)-14-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione](https://plantaedb.com/storage/docs/compounds/2023/11/2059d360-85f4-11ee-9ef6-a56b025cdf71.jpg "2D Structure of (1R,9R,10R,13R,14R)-14-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione")
| 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 | 97.77% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 97.47% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.51% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.67% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.49% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.59% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.00% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.14% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.43% | 99.23% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 88.27% | 80.96% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.34% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.15% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.18% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.39% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.29% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.71% | 86.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.66% | 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.
| There are no matching plants. |
| PubChem | 163004899 |
| LOTUS | LTS0083157 |
| wikiData | Q105164265 |