[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-yl] (2S)-2-methylbutanoate
| Internal ID | 68da9d02-cdb5-4996-b2e4-bdb416383d2d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H64O13/c1-10-19(2)35(45)52-34-30(44)33-37(6)14-12-24(17-23(37)11-15-39(33)40(53-39)16-13-25(20(3)41)38(34,40)7)50-27-18-26(46-8)31(22(5)48-27)51-36-29(43)32(47-9)28(42)21(4)49-36/h19,21-34,36,42-44H,10-18H2,1-9H3/t19-,21+,22+,23-,24-,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,36-,37-,38-,39-,40+/m0/s1 |
| InChI Key | CIPJAECZXQZUDT-PFMPQVJPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H64O13 |
| Molecular Weight | 752.90 g/mol |
| Exact Mass | 752.43469209 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-yl] (2S)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5c3b5eb0-8810-11ee-b1eb-efd3b2ebfaf7.jpg "2D Structure of [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-yl] (2S)-2-methylbutanoate")
| 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 | 98.54% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.69% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.87% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.31% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.53% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.03% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.32% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.09% | 91.19% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.10% | 95.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.26% | 89.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.17% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.62% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.58% | 95.17% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.84% | 82.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.56% | 95.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.72% | 97.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.21% | 92.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.96% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.94% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.37% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.99% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.59% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.25% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.82% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.81% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.77% | 92.88% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.66% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.44% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.63% | 89.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.95% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.50% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.42% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.24% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.22% | 97.28% |
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.
| Gongronemopsis tenacissima |
| PubChem | 163076822 |
| LOTUS | LTS0210750 |
| wikiData | Q104960083 |