(2S)-2-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbutanoyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-2-hydroxy-4-methyl-1-benzofuran-3-one
| Internal ID | ee8eb97e-ce3e-4353-ba1f-52cf3a3a5f62 |
| 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]-2-hydroxy-4-methyl-1-benzofuran-3-one |
| SMILES (Canonical) | CC1CCC2C1C(OC(=C2C)C(=O)CC(C)C)C3(C(=O)C4=C(C=CC=C4O3)C)O |
| 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)O |
| InChI | InChI=1S/C24H30O5/c1-12(2)11-17(25)21-15(5)16-10-9-14(4)19(16)23(28-21)24(27)22(26)20-13(3)7-6-8-18(20)29-24/h6-8,12,14,16,19,23,27H,9-11H2,1-5H3/t14-,16+,19+,23+,24+/m0/s1 |
| InChI Key | BUBPXJDSIOFMJL-HCEVFFAKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O5 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbutanoyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-2-hydroxy-4-methyl-1-benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/53a04e70-843a-11ee-8c2d-f5df4ac16e0d.jpg "2D Structure of (2S)-2-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbutanoyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-2-hydroxy-4-methyl-1-benzofuran-3-one")
| 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 | 96.69% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.55% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.74% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.28% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.14% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.79% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.34% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.74% | 96.47% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.64% | 86.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.55% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.27% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.11% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.79% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.27% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.47% | 99.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.64% | 83.10% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.58% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.25% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 81.20% | 97.50% |
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.
| Lycoseris triplinervia |
| PubChem | 162890253 |
| LOTUS | LTS0083904 |
| wikiData | Q104946007 |