methyl (2S)-2-[(1S,2R,3S,4R,7S,8S,12R,15S,16R,17S,18S)-1-acetyloxy-8-(furan-3-yl)-3,15-dihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
| Internal ID | a41da7ef-6a75-43a2-923e-f149a747c098 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl (2S)-2-[(1S,2R,3S,4R,7S,8S,12R,15S,16R,17S,18S)-1-acetyloxy-8-(furan-3-yl)-3,15-dihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O11/c1-13(30)39-27-12-24(2)19(17(32)23(34)36-5)26(27,4)15-6-8-25(3)22(14-7-9-37-11-14)38-16(31)10-28(25)29(15,35)20(27)18(40-28)21(24)33/h7,9,11,15,17-22,32-33,35H,6,8,10,12H2,1-5H3/t15-,17+,18?,19+,20+,21-,22+,24-,25+,26-,27+,28-,29+/m1/s1 |
| InChI Key | NVAICDOAKPCBRQ-MZUCUKMYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H36O11 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of methyl (2S)-2-[(1S,2R,3S,4R,7S,8S,12R,15S,16R,17S,18S)-1-acetyloxy-8-(furan-3-yl)-3,15-dihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate](https://plantaedb.com/storage/docs/compounds/2023/11/a0fdcd90-8663-11ee-afb4-a5e4abf7d507.jpg "2D Structure of methyl (2S)-2-[(1S,2R,3S,4R,7S,8S,12R,15S,16R,17S,18S)-1-acetyloxy-8-(furan-3-yl)-3,15-dihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate")
| 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 | 99.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.54% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.19% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.57% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.15% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.84% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.26% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.99% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.61% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.61% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.44% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.55% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.90% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.15% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.61% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.30% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.98% | 96.61% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.87% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.86% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.46% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.34% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.21% | 91.19% |
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.
| Khaya senegalensis |
| PubChem | 162820374 |
| LOTUS | LTS0221458 |
| wikiData | Q105186122 |