[(1S,3R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b,5-dihydroxy-3,7a-dimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-yl]methyl acetate
| Internal ID | b4f02da6-200e-4733-82f6-5cf052930f13 |
| 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-acetyloxy-3b,5-dihydroxy-3,7a-dimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CC(C2(C1C3(C(C2)CC(C3=C)O)O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(C[C@@H]([C@@]2([C@H]1[C@@]3([C@H](C2)C[C@@H](C3=C)O)O)C)OC(=O)C)C |
| InChI | InChI=1S/C19H28O6/c1-10-14(22)6-13-7-18(5)15(25-12(3)21)8-17(4,9-24-11(2)20)16(18)19(10,13)23/h13-16,22-23H,1,6-9H2,2-5H3/t13-,14-,15-,16-,17-,18+,19+/m0/s1 |
| InChI Key | JAFUZUOUKMUWFZ-UYYZUGKPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O6 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b,5-dihydroxy-3,7a-dimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/19cc4af0-8509-11ee-8dfd-b3658d785d01.jpg "2D Structure of [(1S,3R,3aS,3bR,5S,6aR,7aS)-1-acetyloxy-3b,5-dihydroxy-3,7a-dimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-yl]methyl 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 | 98.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.38% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.21% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.57% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.25% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.77% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.72% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.36% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.14% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.87% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.82% | 94.33% |
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 | 162982551 |
| LOTUS | LTS0201195 |
| wikiData | Q105123742 |