methyl (1R,2S,3S,8S,10S,13E,17Z,21R,22S,23E,27S,28R)-2,3,28-trihydroxy-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-10-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,13,17,23-tetraene-21-carboxylate
| Internal ID | 2b044723-fc8c-44c1-8e56-2b3c6ddca7ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (1R,2S,3S,8S,10S,13E,17Z,21R,22S,23E,27S,28R)-2,3,28-trihydroxy-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-10-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,13,17,23-tetraene-21-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H60O9/c1-23(2)29-20-33(43)26(5)12-10-11-24(3)17-28(42)22-41(38(46)49-9)31-18-25(4)13-14-35-39(7,47)16-15-36(50-35)40(8,48)34(44)21-30(31)27(6)19-32(41)37(29)45/h12,17-18,23,29,31-32,34-36,44,47-48H,10-11,13-16,19-22H2,1-9H3/b24-17-,25-18+,26-12+/t29-,31-,32+,34-,35-,36+,39+,40-,41+/m0/s1 |
| InChI Key | VYPXVZODBQHVDG-HNXNXTHBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H60O9 |
| Molecular Weight | 696.90 g/mol |
| Exact Mass | 696.42373349 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2S,3S,8S,10S,13E,17Z,21R,22S,23E,27S,28R)-2,3,28-trihydroxy-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-10-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,13,17,23-tetraene-21-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c7eb8940-8725-11ee-aa49-c9ab5749f12b.jpg "2D Structure of methyl (1R,2S,3S,8S,10S,13E,17Z,21R,22S,23E,27S,28R)-2,3,28-trihydroxy-2,6,13,17,24,28-hexamethyl-9,12,19-trioxo-10-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,13,17,23-tetraene-21-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.02% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.72% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.21% | 94.45% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 91.83% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.25% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.06% | 93.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.74% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.11% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.87% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.10% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.77% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.41% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.03% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.86% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.84% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.73% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.54% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.44% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.01% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.92% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 85.19% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.18% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.57% | 96.77% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.21% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.86% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.48% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.73% | 97.09% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.54% | 97.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.53% | 94.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.31% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.85% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.36% | 96.61% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.14% | 98.75% |
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 | 162819020 |
| LOTUS | LTS0025642 |
| wikiData | Q105299138 |