methyl (3S)-3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-[(2S)-2-hydroxy-5-oxo-2H-furan-4-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 | e234f0a0-8027-497a-b38b-ccae203f6683 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | methyl (3S)-3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-[(2S)-2-hydroxy-5-oxo-2H-furan-4-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O12/c1-13(30)38-18(12-19(32)37-7)27(5)15-8-9-26(4)21(14-10-20(33)39-23(14)34)40-24(35)22-29(26,41-22)28(15,6)17(31)11-16(27)25(2,3)36/h10,15-16,18,20-22,33,36H,8-9,11-12H2,1-7H3/t15-,16+,18+,20+,21+,22-,26+,27-,28+,29-/m1/s1 |
| InChI Key | TVFBTTNICRJUHG-NXXWKTOVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38O12 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of methyl (3S)-3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-[(2S)-2-hydroxy-5-oxo-2H-furan-4-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/2023/11/08115780-854c-11ee-9ca4-038b274c4ef9.jpg "2D Structure of methyl (3S)-3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-[(2S)-2-hydroxy-5-oxo-2H-furan-4-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 | 99.71% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.54% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.75% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.60% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.56% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 90.34% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.55% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.73% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.66% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.83% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.74% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.15% | 97.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.95% | 81.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.90% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.79% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.28% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.18% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.84% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.64% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.63% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.52% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.46% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.34% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.31% | 97.09% |
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 medica |
| PubChem | 162847478 |
| LOTUS | LTS0064644 |
| wikiData | Q105265235 |