[(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl (3S)-3-methylpentanoate
| Internal ID | 525dc753-9bea-45d3-bbdd-b178bde4870d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl (3S)-3-methylpentanoate |
| SMILES (Canonical) | CCC(C)CC(=O)OCC1=COC(C2C1(CC(C23CO3)OC(=O)C)O)OC(=O)CC(C)C |
| SMILES (Isomeric) | CC[C@H](C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@]1(C[C@@H]([C@]23CO3)OC(=O)C)O)OC(=O)CC(C)C |
| InChI | InChI=1S/C23H34O9/c1-6-14(4)8-18(25)28-10-16-11-29-21(32-19(26)7-13(2)3)20-22(16,27)9-17(31-15(5)24)23(20)12-30-23/h11,13-14,17,20-21,27H,6-10,12H2,1-5H3/t14-,17-,20-,21-,22-,23+/m0/s1 |
| InChI Key | DAZJNTWSLAFFAO-VFBSVXTGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O9 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl (3S)-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6ab5ddf0-85d9-11ee-8d84-0319ed725323.jpg "2D Structure of [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl (3S)-3-methylpentanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.29% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.98% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.37% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.43% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.27% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.41% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.90% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.34% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.04% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.03% | 92.62% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.80% | 82.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.50% | 89.50% |
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.
| Valeriana jatamansi |
| PubChem | 163187545 |
| LOTUS | LTS0100098 |
| wikiData | Q104974145 |