methyl 2-(3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl)prop-2-enoate
| Internal ID | c6814eeb-2bbd-4a06-9418-d8d903e2739f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Pseudoguaianes |
| IUPAC Name | methyl 2-(3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl)prop-2-enoate |
| SMILES (Canonical) | CC1CCC(CC2(C1CCC2OC(=O)C)C)C(=C)C(=O)OC |
| SMILES (Isomeric) | CC1CCC(CC2(C1CCC2OC(=O)C)C)C(=C)C(=O)OC |
| InChI | InChI=1S/C18H28O4/c1-11-6-7-14(12(2)17(20)21-5)10-18(4)15(11)8-9-16(18)22-13(3)19/h11,14-16H,2,6-10H2,1,3-5H3 |
| InChI Key | PSCUINKTRVCNJK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28O4 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.11% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.01% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.94% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.74% | 95.71% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 89.71% | 98.99% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.29% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.41% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.52% | 92.94% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.15% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.13% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.93% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.48% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 95.89% |
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.
| Calea sickii |
| PubChem | 163046514 |
| LOTUS | LTS0265111 |
| wikiData | Q105214122 |