[(2S)-2-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbutanoyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-methyl-3-oxo-1-benzofuran-2-yl] acetate
Internal ID | 3dcb2600-684d-4438-9f8c-b55585d75835 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
IUPAC Name | [(2S)-2-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbutanoyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-methyl-3-oxo-1-benzofuran-2-yl] acetate |
SMILES (Canonical) | CC1CCC2C1C(OC(=C2C)C(=O)CC(C)C)C3(C(=O)C4=C(C=CC=C4O3)C)OC(=O)C |
SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC(=C2C)C(=O)CC(C)C)[C@@]3(C(=O)C4=C(C=CC=C4O3)C)OC(=O)C |
InChI | InChI=1S/C26H32O6/c1-13(2)12-19(28)23-16(5)18-11-10-15(4)21(18)25(30-23)26(31-17(6)27)24(29)22-14(3)8-7-9-20(22)32-26/h7-9,13,15,18,21,25H,10-12H2,1-6H3/t15-,18+,21+,25+,26-/m0/s1 |
InChI Key | FUSPELHEBSYWMX-XAFCOPFISA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H32O6 |
Molecular Weight | 440.50 g/mol |
Exact Mass | 440.21988874 g/mol |
Topological Polar Surface Area (TPSA) | 78.90 Ų |
XlogP | 5.10 |
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 |
---|---|---|---|---|
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 98.21% | 94.80% |
CHEMBL2581 | P07339 | Cathepsin D | 97.63% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.53% | 97.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.19% | 85.14% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.65% | 96.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.61% | 97.21% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.91% | 97.25% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.61% | 93.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.27% | 95.89% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.99% | 93.04% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.32% | 95.93% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.03% | 94.73% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.93% | 96.47% |
CHEMBL5028 | O14672 | ADAM10 | 83.62% | 97.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.40% | 91.19% |
CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.93% | 83.10% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.74% | 99.23% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.59% | 94.45% |
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.
Aphyllocladus denticulatus |
PubChem | 162900081 |
LOTUS | LTS0110722 |
wikiData | Q105001983 |