[(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-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (2R)-2-methylbutanoate
| Internal ID | 974643d1-be16-4294-8ad1-50ff5c09e2d0 |
| 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-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H70O14/c1-12-22(3)39(49)56-36-37-42(8)17-15-28(55-31-21-30(51-10)34(26(7)53-31)57-41-33(48)35(52-11)32(47)25(6)54-41)20-27(42)14-18-44(37)45(59-44)19-16-29(24(5)46)43(45,9)38(36)58-40(50)23(4)13-2/h13,22,25-38,41,47-48H,12,14-21H2,1-11H3/b23-13+/t22-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38-,41+,42+,43+,44+,45-/m1/s1 |
| InChI Key | RZEWOQQBEXNIGQ-MNCGZKSBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H70O14 |
| Molecular Weight | 835.00 g/mol |
| Exact Mass | 834.47655690 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 4.50 |
| 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-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/619661c0-86d3-11ee-8cb3-b3a66ce1c487.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-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (2R)-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 | 98.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.86% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.78% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.75% | 95.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.82% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.88% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.65% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.35% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.91% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.53% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.24% | 92.98% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.68% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.92% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.87% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.44% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.53% | 92.62% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.96% | 95.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.58% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.55% | 97.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.27% | 95.36% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.11% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.68% | 97.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.10% | 82.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.78% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.61% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.34% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.07% | 92.88% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.74% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.63% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.34% | 96.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.33% | 97.31% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.10% | 92.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.99% | 99.23% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.69% | 95.92% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.35% | 91.24% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.00% | 91.71% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.80% | 91.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.78% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.65% | 96.47% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.18% | 88.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.00% | 90.17% |
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 | 163051887 |
| LOTUS | LTS0041233 |
| wikiData | Q105248346 |