[(1S,3R,3aS,3bR,5S,6aR,7aS)-1,3b-dihydroxy-3-(hydroxymethyl)-3,7a-dimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate
| Internal ID | 67d91cf2-55c0-4528-bb04-b3761202300f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | [(1S,3R,3aS,3bR,5S,6aR,7aS)-1,3b-dihydroxy-3-(hydroxymethyl)-3,7a-dimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O5/c1-9-12(22-10(2)19)5-11-6-16(4)13(20)7-15(3,8-18)14(16)17(9,11)21/h11-14,18,20-21H,1,5-8H2,2-4H3/t11-,12-,13-,14-,15-,16+,17+/m0/s1 |
| InChI Key | VIEJUZZTPSAURO-OGEQHFGCSA-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 | 0.30 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,3aS,3bR,5S,6aR,7aS)-1,3b-dihydroxy-3-(hydroxymethyl)-3,7a-dimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/92030710-8650-11ee-87ec-dde38b061ff2.jpg "2D Structure of [(1S,3R,3aS,3bR,5S,6aR,7aS)-1,3b-dihydroxy-3-(hydroxymethyl)-3,7a-dimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-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 | 97.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.03% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.18% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.35% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.27% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.27% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.13% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.79% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.23% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.95% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.30% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.92% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.75% | 97.79% |
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 | 162960682 |
| LOTUS | LTS0185462 |
| wikiData | Q105286786 |