[(2S,3aS,3bS,5R,6aR,7S,7aR)-3a,5,7-trihydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-yl] acetate
| Internal ID | c914d591-29a0-44ae-afab-23fa5b44122b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | [(2S,3aS,3bS,5R,6aR,7S,7aR)-3a,5,7-trihydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O5/c1-8-11(22-9(2)18)6-10-13(20)16(5)7-12(19)15(3,4)14(16)17(8,10)21/h10-14,19-21H,1,6-7H2,2-5H3/t10-,11+,12-,13+,14+,16+,17-/m1/s1 |
| InChI Key | LJXWMZGNZNLFQL-HMSCMIGISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H26O5 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [(2S,3aS,3bS,5R,6aR,7S,7aR)-3a,5,7-trihydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fc17dc90-87a1-11ee-8c98-d90aab1838d5.jpg "2D Structure of [(2S,3aS,3bS,5R,6aR,7S,7aR)-3a,5,7-trihydroxy-4,4,6a-trimethyl-3-methylidene-2,3b,5,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.96% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.25% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.60% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.81% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.14% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.79% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.76% | 85.14% |
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 | 163194036 |
| LOTUS | LTS0058886 |
| wikiData | Q105152894 |