[(3bS,5S,7aS)-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate
| Internal ID | 89031c45-1a73-4cb2-b4ea-5b7ba83ca438 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | [(3bS,5S,7aS)-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2CC3(CCC(C3C2(C1=C)O)(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC2C[C@@]3(CCC(C3[C@@]2(C1=C)O)(C)C)C |
| InChI | InChI=1S/C17H26O3/c1-10-13(20-11(2)18)8-12-9-16(5)7-6-15(3,4)14(16)17(10,12)19/h12-14,19H,1,6-9H2,2-5H3/t12?,13-,14?,16-,17-/m0/s1 |
| InChI Key | TZUFCPNNFIRDQA-YMHAGBDXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O3 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(3bS,5S,7aS)-3b-hydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2e76f1d0-8282-11ee-91f6-a35bd83f23e7.jpg "2D Structure of [(3bS,5S,7aS)-3b-hydroxy-3,3,7a-trimethyl-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 | 96.37% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.27% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.37% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.11% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.98% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.90% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.88% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.04% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.93% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.69% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.53% | 91.07% |
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.
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| There are no matching plants. |
| PubChem | 163193589 |
| LOTUS | LTS0176467 |
| wikiData | Q105268407 |