[(5S,7S)-4-(acetyloxymethyl)-3,5-dimethyl-9-propanoyloxy-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-7-yl] 3-methylbutanoate
Internal ID | 96661dc8-dfb9-4873-9ab8-59b6e72d8b2a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
IUPAC Name | [(5S,7S)-4-(acetyloxymethyl)-3,5-dimethyl-9-propanoyloxy-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-7-yl] 3-methylbutanoate |
SMILES (Canonical) | CCC(=O)OC1=C2C(=C(C3=C1CC(CC3C)OC(=O)CC(C)C)COC(=O)C)C(=CO2)C |
SMILES (Isomeric) | CCC(=O)OC1=C2C(=C(C3=C1C[C@H](C[C@@H]3C)OC(=O)CC(C)C)COC(=O)C)C(=CO2)C |
InChI | InChI=1S/C25H32O7/c1-7-20(27)32-24-18-10-17(31-21(28)8-13(2)3)9-14(4)22(18)19(12-29-16(6)26)23-15(5)11-30-25(23)24/h11,13-14,17H,7-10,12H2,1-6H3/t14-,17-/m0/s1 |
InChI Key | KRJWCHKBOZVTOO-YOEHRIQHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H32O7 |
Molecular Weight | 444.50 g/mol |
Exact Mass | 444.21480336 g/mol |
Topological Polar Surface Area (TPSA) | 92.00 Ų |
XlogP | 4.80 |
There are no found synonyms. |
![2D Structure of [(5S,7S)-4-(acetyloxymethyl)-3,5-dimethyl-9-propanoyloxy-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-7-yl] 3-methylbutanoate 2D Structure of [(5S,7S)-4-(acetyloxymethyl)-3,5-dimethyl-9-propanoyloxy-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-7-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c4f7a320-85e0-11ee-bed8-3f680ecf202b.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 | 95.43% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.59% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.89% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.92% | 89.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.06% | 97.25% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.83% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.33% | 83.82% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.42% | 91.19% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 85.21% | 97.79% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.08% | 96.95% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.30% | 96.47% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.26% | 93.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.76% | 86.33% |
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.
Senecio lydenburgensis |
PubChem | 163102269 |
LOTUS | LTS0254636 |
wikiData | Q105145053 |