(5S)-5-[(3S)-4-[(4aR,5S,5aS,6R,8aS,9R,9aR)-4a,5,9a-trihydroxy-3,6,9-trimethyl-5a,6,7,8,8a,9-hexahydro-2H-cyclopenta[g]chromen-5-yl]-3-methyl-4-oxobutyl]-5-hydroxy-4-methylfuran-2-one
| Internal ID | 1d0f261f-436f-4122-bb52-34fc4d533db8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (5S)-5-[(3S)-4-[(4aR,5S,5aS,6R,8aS,9R,9aR)-4a,5,9a-trihydroxy-3,6,9-trimethyl-5a,6,7,8,8a,9-hexahydro-2H-cyclopenta[g]chromen-5-yl]-3-methyl-4-oxobutyl]-5-hydroxy-4-methylfuran-2-one |
| SMILES (Canonical) | CC1CCC2C1C(C3(C=C(COC3(C2C)O)C)O)(C(=O)C(C)CCC4(C(=CC(=O)O4)C)O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@H]2[C@H]1[C@]([C@@]3(C=C(CO[C@@]3([C@@H]2C)O)C)O)(C(=O)[C@@H](C)CC[C@]4(C(=CC(=O)O4)C)O)O |
| InChI | InChI=1S/C25H36O8/c1-13-11-23(29)24(30,20-14(2)6-7-18(20)17(5)25(23,31)32-12-13)21(27)15(3)8-9-22(28)16(4)10-19(26)33-22/h10-11,14-15,17-18,20,28-31H,6-9,12H2,1-5H3/t14-,15+,17-,18-,20+,22+,23-,24-,25-/m1/s1 |
| InChI Key | OGKJIVFGTPXVMT-YVJDXWNUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O8 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (5S)-5-[(3S)-4-[(4aR,5S,5aS,6R,8aS,9R,9aR)-4a,5,9a-trihydroxy-3,6,9-trimethyl-5a,6,7,8,8a,9-hexahydro-2H-cyclopenta[g]chromen-5-yl]-3-methyl-4-oxobutyl]-5-hydroxy-4-methylfuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/09fddf10-8571-11ee-9932-45248717df37.jpg "2D Structure of (5S)-5-[(3S)-4-[(4aR,5S,5aS,6R,8aS,9R,9aR)-4a,5,9a-trihydroxy-3,6,9-trimethyl-5a,6,7,8,8a,9-hexahydro-2H-cyclopenta[g]chromen-5-yl]-3-methyl-4-oxobutyl]-5-hydroxy-4-methylfuran-2-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.77% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.78% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.51% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.47% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.65% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.28% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.68% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.60% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.70% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.64% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.47% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.08% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.78% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.26% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.56% | 85.11% |
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.
| Leucosceptrum canum |
| PubChem | 163185103 |
| LOTUS | LTS0149480 |
| wikiData | Q104888918 |