[(1S,2S,3R,4aS,4bR,6aS,7R,10aS,10bR,12R,12aS)-2-acetyl-7-ethyl-1-formyl-12-hydroxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxypentanoate
| Internal ID | f4eba661-8d17-4dda-8b60-23428f139dac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(1S,2S,3R,4aS,4bR,6aS,7R,10aS,10bR,12R,12aS)-2-acetyl-7-ethyl-1-formyl-12-hydroxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxypentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O6/c1-8-20(35)15-27(37)38-22-16-25-31(6)14-11-23-29(4,9-2)12-10-13-30(23,5)24(31)17-26(36)32(25,7)21(18-33)28(22)19(3)34/h18,20-26,28,35-36H,8-17H2,1-7H3/t20-,21-,22+,23-,24+,25-,26+,28-,29+,30-,31+,32+/m0/s1 |
| InChI Key | WSRCYAVUDSOXNB-NPNFASJZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H52O6 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4aS,4bR,6aS,7R,10aS,10bR,12R,12aS)-2-acetyl-7-ethyl-1-formyl-12-hydroxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxypentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5e6f5be0-87aa-11ee-826d-eb36f40b31a7.jpg "2D Structure of [(1S,2S,3R,4aS,4bR,6aS,7R,10aS,10bR,12R,12aS)-2-acetyl-7-ethyl-1-formyl-12-hydroxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxypentanoate")
| 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 | 97.64% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.73% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.80% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.40% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.73% | 98.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.56% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.33% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.25% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.49% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.33% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.23% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.20% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.76% | 82.69% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.70% | 97.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.13% | 96.47% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.33% | 99.35% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.16% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.83% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.51% | 97.28% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.37% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.24% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.99% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 84.95% | 96.85% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.90% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.89% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.31% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.18% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.45% | 95.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.36% | 97.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.02% | 92.97% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.92% | 94.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.41% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.09% | 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.
| There are no matching plants. |
| PubChem | 162973099 |
| LOTUS | LTS0077686 |
| wikiData | Q105312048 |