methyl (1R,2R,4R,8S,11S,15R,18S,21S,22S,23E,27R,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
| Internal ID | 3b5a52f8-fce1-4b41-bbd4-91607daf07ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids |
| IUPAC Name | methyl (1R,2R,4R,8S,11S,15R,18S,21S,22S,23E,27R,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate |
| SMILES (Canonical) | CC1CCCC(C(=O)CC(C(=O)CC2(C(CC(=C3C2C=C(CCC(C4(CCC(O4)C(CC3O)(C)O)C)O)C)C)C(=O)C1)C(=O)OC)C(C)C)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H](C(=O)C[C@H](C(=O)C[C@]2([C@H](CC(=C3[C@@H]2/C=C(/CC[C@H]([C@@]4(CC[C@@H](O4)[C@](C[C@H]3O)(C)O)C)O)\C)C)C(=O)C1)C(=O)OC)C(C)C)C |
| InChI | InChI=1S/C41H64O9/c1-23(2)28-20-31(42)26(5)12-10-11-24(3)18-32(43)29-19-27(6)37-30(41(29,22-33(28)44)38(47)49-9)17-25(4)13-14-35(46)40(8)16-15-36(50-40)39(7,48)21-34(37)45/h17,23-24,26,28-30,34-36,45-46,48H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29+,30-,34+,35+,36+,39+,40-,41+/m0/s1 |
| InChI Key | XXMUPBKTFLDAKN-CICKYUILSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H64O9 |
| Molecular Weight | 700.90 g/mol |
| Exact Mass | 700.45503361 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2R,4R,8S,11S,15R,18S,21S,22S,23E,27R,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f0cb3e70-85fd-11ee-95c7-b54423115352.jpg "2D Structure of methyl (1R,2R,4R,8S,11S,15R,18S,21S,22S,23E,27R,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.95% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.05% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.28% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.59% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.22% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.49% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.32% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.90% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.20% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.60% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.85% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.60% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.00% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.77% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.64% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.32% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.50% | 93.04% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.44% | 90.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.26% | 91.03% |
| CHEMBL5028 | O14672 | ADAM10 | 83.11% | 97.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.86% | 97.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.21% | 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 | 162933910 |
| LOTUS | LTS0092305 |
| wikiData | Q105344099 |