methyl 2-[(1S,2S,3S,4R,7S,8S,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate
| Internal ID | bf6bebbb-1013-475e-aa9e-6ae814b296af |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | methyl 2-[(1S,2S,3S,4R,7S,8S,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate |
| SMILES (Canonical) | CC12CCC3C4(C(C5(CC4(C6C3(C1(CC(=O)OC2C7=COC=C7)OC6C5O)O)O)C)CC(=O)OC)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]4([C@H]([C@]5(C[C@@]4([C@H]6[C@@]3([C@]1(CC(=O)O[C@H]2C7=COC=C7)O[C@H]6[C@H]5O)O)O)C)CC(=O)OC)C |
| InChI | InChI=1S/C27H34O9/c1-22-12-25(31)19-18(20(22)30)36-26-10-17(29)35-21(13-6-8-34-11-13)23(26,2)7-5-14(27(19,26)32)24(25,3)15(22)9-16(28)33-4/h6,8,11,14-15,18-21,30-32H,5,7,9-10,12H2,1-4H3/t14-,15+,18-,19+,20-,21+,22-,23+,24-,25+,26-,27+/m1/s1 |
| InChI Key | LVKULLURUFYYEU-OCEZMTLRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O9 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,2S,3S,4R,7S,8S,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a2f35b40-8713-11ee-bc11-07ee6fb85d7c.jpg "2D Structure of methyl 2-[(1S,2S,3S,4R,7S,8S,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate")
| 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 | 98.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.00% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.75% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.41% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.37% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.09% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.36% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.12% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.11% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.09% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.76% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.45% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.20% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.98% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.89% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.33% | 92.88% |
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 | 163188231 |
| LOTUS | LTS0095067 |
| wikiData | Q105157895 |