(2R)-3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-7-methylnona-2,6-dienyl]-2H-furan-5-one
| Internal ID | 9d42e61b-1831-4861-9c61-53d2cb5c0875 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2R)-3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-7-methylnona-2,6-dienyl]-2H-furan-5-one |
| SMILES (Canonical) | CC(=CCCC(=CCC1C(=CC(=O)O1)CO)CO)CCC2C(CCCC2(C)O)(C)C |
| SMILES (Isomeric) | C/C(=C\CC/C(=C/C[C@@H]1C(=CC(=O)O1)CO)/CO)/CC[C@@H]2[C@@](CCCC2(C)C)(C)O |
| InChI | InChI=1S/C25H40O5/c1-18(9-12-22-24(2,3)13-6-14-25(22,4)29)7-5-8-19(16-26)10-11-21-20(17-27)15-23(28)30-21/h7,10,15,21-22,26-27,29H,5-6,8-9,11-14,16-17H2,1-4H3/b18-7+,19-10-/t21-,22+,25+/m1/s1 |
| InChI Key | BYAXMGMKQCMKDN-GBWQJRNESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O5 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (2R)-3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-7-methylnona-2,6-dienyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/43980ed0-84ae-11ee-93f7-07479ece7c9b.jpg "2D Structure of (2R)-3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-7-methylnona-2,6-dienyl]-2H-furan-5-one")
| 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 | 98.45% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.22% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.57% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.85% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.69% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.23% | 82.69% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.09% | 95.92% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.30% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.13% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.19% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.01% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.74% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.54% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.79% | 100.00% |
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.
| Aconitum gigas |
| Delphinium shawurense |
| PubChem | 162850342 |
| LOTUS | LTS0050203 |
| wikiData | Q105140615 |