5-[2-(Furan-3-yl)ethyl]-1,4a,6-trimethyl-3-(3-methylbutanoyloxy)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
Internal ID | 7f6eba35-770e-4deb-aec2-c4436a51ef01 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
IUPAC Name | 5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-3-(3-methylbutanoyloxy)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid |
SMILES (Canonical) | CC1=CCC2C(C1CCC3=COC=C3)(CC(CC2(C)C(=O)O)OC(=O)CC(C)C)C |
SMILES (Isomeric) | CC1=CCC2C(C1CCC3=COC=C3)(CC(CC2(C)C(=O)O)OC(=O)CC(C)C)C |
InChI | InChI=1S/C25H36O5/c1-16(2)12-22(26)30-19-13-24(4)20(8-7-18-10-11-29-15-18)17(3)6-9-21(24)25(5,14-19)23(27)28/h6,10-11,15-16,19-21H,7-9,12-14H2,1-5H3,(H,27,28) |
InChI Key | WBYDQQMHZCPXSI-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H36O5 |
Molecular Weight | 416.50 g/mol |
Exact Mass | 416.25627424 g/mol |
Topological Polar Surface Area (TPSA) | 76.70 Ų |
XlogP | 5.20 |
There are no found synonyms. |
![2D Structure of 5-[2-(Furan-3-yl)ethyl]-1,4a,6-trimethyl-3-(3-methylbutanoyloxy)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid 2D Structure of 5-[2-(Furan-3-yl)ethyl]-1,4a,6-trimethyl-3-(3-methylbutanoyloxy)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dd36a8a0-8765-11ee-96b8-9dd95dccd59b.jpg)
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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.10% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.51% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.92% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.48% | 90.17% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.61% | 96.47% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.84% | 99.17% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.85% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.64% | 95.56% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.18% | 91.19% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.50% | 86.33% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.80% | 94.62% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.65% | 95.89% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.29% | 95.17% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.89% | 93.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.77% | 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.
Gutierrezia resinosa |
PubChem | 162972671 |
LOTUS | LTS0195363 |
wikiData | Q105301153 |