methyl 2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoate
| Internal ID | c2f5156e-8294-4541-ad68-482ccf086369 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoate |
| SMILES (Canonical) | CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)OC)O)O)C)O)O |
| SMILES (Isomeric) | CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)OC)O)O)C)O)O |
| InChI | InChI=1S/C45H70O13/c1-26-22-35(56-45(24-26)36(47)13-12-32(55-45)25-42(6,50)41(49)51-7)27(2)10-11-31-15-19-44(54-31)20-16-34-40(58-44)37(48)30(5)39(53-34)33(46)23-29(4)38-28(3)14-18-43(57-38)17-8-9-21-52-43/h10-11,24,27-29,31-40,46-48,50H,5,8-9,12-23,25H2,1-4,6-7H3 |
| InChI Key | BVEXVMARIREFTJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H70O13 |
| Molecular Weight | 819.00 g/mol |
| Exact Mass | 818.48164228 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of methyl 2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a2950860-86d7-11ee-8c6b-9182c1893392.jpg "2D Structure of methyl 2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoate")
| 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% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.31% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.52% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.10% | 89.63% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.99% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.55% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.94% | 94.73% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.89% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.49% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.34% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.12% | 96.61% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.82% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.69% | 92.88% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.15% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.14% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 87.97% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.22% | 91.07% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 86.73% | 97.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.26% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.86% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.84% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.67% | 97.21% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 84.24% | 88.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.23% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.85% | 92.62% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.21% | 99.43% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.20% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.12% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.63% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.84% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.50% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.43% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.41% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.40% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.27% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 4602096 |
| LOTUS | LTS0130162 |
| wikiData | Q104946492 |