Methyl 3-[7-(furan-3-yl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.02,4.02,8.013,17]heptadecan-12-yl]prop-2-enoate
| Internal ID | 8c2dea90-1326-46c2-b808-d0ae72108aab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl 3-[7-(furan-3-yl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.02,4.02,8.013,17]heptadecan-12-yl]prop-2-enoate |
| SMILES (Canonical) | CC1(C(=O)C2(C(C3CCC4(C(OC(=O)C5C4(C3(C2(O1)O)C)O5)C6=COC=C6)C)(C)C=CC(=O)OC)O)C |
| SMILES (Isomeric) | CC1(C(=O)C2(C(C3CCC4(C(OC(=O)C5C4(C3(C2(O1)O)C)O5)C6=COC=C6)C)(C)C=CC(=O)OC)O)C |
| InChI | InChI=1S/C27H32O10/c1-21(2)20(30)25(31)22(3,11-8-16(28)33-6)15-7-10-23(4)17(14-9-12-34-13-14)35-19(29)18-26(23,36-18)24(15,5)27(25,32)37-21/h8-9,11-13,15,17-18,31-32H,7,10H2,1-6H3 |
| InChI Key | DYNIRWNERRSOEV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O10 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[7-(furan-3-yl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.02,4.02,8.013,17]heptadecan-12-yl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/11aa8e20-860d-11ee-b1f7-336a0ad71993.jpg "2D Structure of Methyl 3-[7-(furan-3-yl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.02,4.02,8.013,17]heptadecan-12-yl]prop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.49% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.44% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.11% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.52% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.05% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.32% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.66% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.47% | 92.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.14% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.88% | 94.00% |
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.
| Harrisonia abyssinica |
| PubChem | 4482267 |
| LOTUS | LTS0046549 |
| wikiData | Q104991445 |