Methyl 3-acetyloxy-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate
| Internal ID | 5c6ce481-0216-494e-88c6-c4b022945947 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | methyl 3-acetyloxy-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate |
| SMILES (Canonical) | CC(=O)OC(CC(=O)OC)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)C5=COC=C5)C)C |
| SMILES (Isomeric) | CC(=O)OC(CC(=O)OC)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)C5=COC=C5)C)C |
| InChI | InChI=1S/C29H38O10/c1-15(30)37-20(13-21(32)35-7)27(5)17-8-10-26(4)22(16-9-11-36-14-16)38-24(33)23-29(26,39-23)28(17,6)19(31)12-18(27)25(2,3)34/h9,11,14,17-18,20,22-23,34H,8,10,12-13H2,1-7H3 |
| InChI Key | CDPVCJRXJYQLCD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O10 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of Methyl 3-acetyloxy-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8f005df0-849d-11ee-9fdc-3b06d7ac794d.jpg "2D Structure of Methyl 3-acetyloxy-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate")
| 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 | 99.13% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.94% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.84% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.48% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 91.69% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.46% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.33% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.48% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.81% | 92.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.63% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.88% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.69% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.76% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.53% | 99.23% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.77% | 91.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.53% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.04% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.04% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.82% | 93.56% |
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.
| Citrus × aurantium |
| PubChem | 156602968 |
| LOTUS | LTS0162293 |
| wikiData | Q104954995 |