[(1S,2S,3S,4S,6R)-2-acetyloxy-4-chloro-3-hydroxy-6-[(3S,5R)-5-hydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,6-dien-2-yl]-3-methylcyclohexyl] (Z)-2-methylbut-2-enoate
| Internal ID | 273cbc7a-06b2-4e6f-a2f7-e4302f3e81a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,2S,3S,4S,6R)-2-acetyloxy-4-chloro-3-hydroxy-6-[(3S,5R)-5-hydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,6-dien-2-yl]-3-methylcyclohexyl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H39ClO8/c1-10-15(5)25(31)35-21(13-20(30)14(3)4)17(7)19-12-22(28)27(9,33)24(34-18(8)29)23(19)36-26(32)16(6)11-2/h10-11,19-24,30,33H,3,7,12-13H2,1-2,4-6,8-9H3/b15-10-,16-11-/t19-,20-,21+,22+,23+,24+,27-/m1/s1 |
| InChI Key | NSRLJPIFCTWUBI-QHRJJMLQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H39ClO8 |
| Molecular Weight | 527.00 g/mol |
| Exact Mass | 526.2333459 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4S,6R)-2-acetyloxy-4-chloro-3-hydroxy-6-[(3S,5R)-5-hydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,6-dien-2-yl]-3-methylcyclohexyl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/97fddfa0-86f7-11ee-a273-056386d34169.jpg "2D Structure of [(1S,2S,3S,4S,6R)-2-acetyloxy-4-chloro-3-hydroxy-6-[(3S,5R)-5-hydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,6-dien-2-yl]-3-methylcyclohexyl] (Z)-2-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.16% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.98% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.53% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.95% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.91% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.64% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.44% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.14% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.99% | 95.69% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.91% | 92.29% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.98% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.88% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.50% | 98.75% |
| CHEMBL240 | Q12809 | HERG | 83.31% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.11% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.73% | 93.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.40% | 82.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.57% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.51% | 96.47% |
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.
| Cremanthodium discoideum |
| PubChem | 162957620 |
| LOTUS | LTS0146989 |
| wikiData | Q105185220 |