methyl 2-[(1R,2R,3R,7S,8S,11S,12R,13S,15S,17R)-7-(furan-3-yl)-3,17-dihydroxy-8,12,14,14-tetramethyl-5,18-dioxo-6,16-dioxapentacyclo[10.4.2.02,11.03,8.015,17]octadecan-13-yl]acetate
| Internal ID | f695ac2b-1be0-4efc-af8b-479886d5bb35 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl 2-[(1R,2R,3R,7S,8S,11S,12R,13S,15S,17R)-7-(furan-3-yl)-3,17-dihydroxy-8,12,14,14-tetramethyl-5,18-dioxo-6,16-dioxapentacyclo[10.4.2.02,11.03,8.015,17]octadecan-13-yl]acetate |
| SMILES (Canonical) | CC1(C(C2(C3CCC4(C(OC(=O)CC4(C3C5C(C1O5)(C2=O)O)O)C6=COC=C6)C)C)CC(=O)OC)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H]3[C@@H]([C@@]1(CC(=O)O[C@H]2C4=COC=C4)O)[C@@H]5[C@]6([C@@H](O5)C([C@@H]([C@@]3(C6=O)C)CC(=O)OC)(C)C)O |
| InChI | InChI=1S/C27H34O9/c1-23(2)15(10-16(28)33-5)25(4)14-6-8-24(3)19(13-7-9-34-12-13)35-17(29)11-26(24,31)18(14)20-27(32,21(25)30)22(23)36-20/h7,9,12,14-15,18-20,22,31-32H,6,8,10-11H2,1-5H3/t14-,15-,18+,19-,20+,22-,24-,25+,26+,27-/m0/s1 |
| InChI Key | QYFLIEOOSQQACI-DELMHYLQSA-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) | 133.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,2R,3R,7S,8S,11S,12R,13S,15S,17R)-7-(furan-3-yl)-3,17-dihydroxy-8,12,14,14-tetramethyl-5,18-dioxo-6,16-dioxapentacyclo[10.4.2.02,11.03,8.015,17]octadecan-13-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e89716b0-836c-11ee-92df-8939ef26a25e.jpg "2D Structure of methyl 2-[(1R,2R,3R,7S,8S,11S,12R,13S,15S,17R)-7-(furan-3-yl)-3,17-dihydroxy-8,12,14,14-tetramethyl-5,18-dioxo-6,16-dioxapentacyclo[10.4.2.02,11.03,8.015,17]octadecan-13-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.53% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.02% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.17% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.67% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.25% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.23% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.93% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.98% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.71% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.64% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.23% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.32% | 97.79% |
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.
| Xylocarpus rumphii |
| PubChem | 162892208 |
| LOTUS | LTS0175460 |
| wikiData | Q105230091 |