(4R,6S,10R,12S,13S,17S,18R)-4,10,18-trihydroxy-13-methyl-7-methylidene-8-oxo-3-oxapentacyclo[7.7.1.16,9.01,12.04,17]octadecane-13-carbaldehyde
| Internal ID | fe43d798-816f-41e0-83d4-ec41b069d0f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (4R,6S,10R,12S,13S,17S,18R)-4,10,18-trihydroxy-13-methyl-7-methylidene-8-oxo-3-oxapentacyclo[7.7.1.16,9.01,12.04,17]octadecane-13-carbaldehyde |
| SMILES (Canonical) | CC1(CCCC23C1CC(C45C2C(CC(C4O)C(=C)C5=O)(OC3)O)O)C=O |
| SMILES (Isomeric) | C[C@@]1(CCCC23[C@@H]1C[C@H](C45[C@H]2[C@@](C[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C=O |
| InChI | InChI=1S/C20H26O6/c1-10-11-7-19(25)16-18(9-26-19)5-3-4-17(2,8-21)12(18)6-13(22)20(16,14(10)23)15(11)24/h8,11-13,15-16,22,24-25H,1,3-7,9H2,2H3/t11-,12+,13+,15+,16+,17+,18?,19+,20?/m0/s1 |
| InChI Key | NKDRBUKCHKPTOC-SEBWQWANSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of (4R,6S,10R,12S,13S,17S,18R)-4,10,18-trihydroxy-13-methyl-7-methylidene-8-oxo-3-oxapentacyclo[7.7.1.16,9.01,12.04,17]octadecane-13-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/8c47d460-85b9-11ee-91c2-fbeb4b700b7d.jpg "2D Structure of (4R,6S,10R,12S,13S,17S,18R)-4,10,18-trihydroxy-13-methyl-7-methylidene-8-oxo-3-oxapentacyclo[7.7.1.16,9.01,12.04,17]octadecane-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.04% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.87% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.40% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.98% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.91% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.90% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.32% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.22% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.35% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.54% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.22% | 91.19% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.96% | 99.29% |
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.
| Isodon parvifolius |
| PubChem | 101618888 |
| LOTUS | LTS0122915 |
| wikiData | Q105180530 |