(4R,5S)-5-[(2R)-3-[(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]-2-methyl-3-oxopropyl]-4-hydroxy-2-methylcyclopent-2-en-1-one
| Internal ID | 2d2a9e45-2bef-4b02-932a-0d95b9ea263d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4R,5S)-5-[(2R)-3-[(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]-2-methyl-3-oxopropyl]-4-hydroxy-2-methylcyclopent-2-en-1-one |
| SMILES (Canonical) | CC1CCC2C1C(C3(C=C(COC3(C2C)O)C)O)(C(=O)C(C)CC4C(C=C(C4=O)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)C[C@H]4[C@@H](C=C(C4=O)C)O)O |
| InChI | InChI=1S/C25H36O7/c1-12-10-23(29)24(30,22(28)15(4)8-18-19(26)9-14(3)21(18)27)20-13(2)6-7-17(20)16(5)25(23,31)32-11-12/h9-10,13,15-20,26,29-31H,6-8,11H2,1-5H3/t13-,15-,16-,17-,18+,19-,20+,23-,24-,25-/m1/s1 |
| InChI Key | WREVESBXGFRQJD-CCPDSOBKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O7 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of (4R,5S)-5-[(2R)-3-[(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]-2-methyl-3-oxopropyl]-4-hydroxy-2-methylcyclopent-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/8badc560-86a2-11ee-bae1-ed270686f369.jpg "2D Structure of (4R,5S)-5-[(2R)-3-[(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]-2-methyl-3-oxopropyl]-4-hydroxy-2-methylcyclopent-2-en-1-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.67% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.66% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.06% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.72% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.24% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.90% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.27% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.23% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.90% | 96.47% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.18% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.73% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.65% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.99% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.46% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 81.27% | 97.50% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.78% | 86.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.25% | 89.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.16% | 95.56% |
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 | 162937423 |
| LOTUS | LTS0052971 |
| wikiData | Q103818359 |