methyl 5-hydroxy-6-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]hexanoate
| Internal ID | ecce79d8-c8ca-4c33-91bb-59000ab52a93 |
| Taxonomy | Organoheterocyclic compounds > Pyranodioxins |
| IUPAC Name | methyl 5-hydroxy-6-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]hexanoate |
| SMILES (Canonical) | CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CCCC(=O)OC)O)(C)C)OC)OCO2)O)OC)C |
| SMILES (Isomeric) | CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CCCC(=O)OC)O)(C)C)OC)OCO2)O)OC)C |
| InChI | InChI=1S/C28H47NO11/c1-15-13-28(36-8,40-17(3)16(15)2)23(32)25(33)29-26-22-21(37-14-38-26)24(35-7)27(4,5)19(39-22)12-18(30)10-9-11-20(31)34-6/h16-19,21-24,26,30,32H,1,9-14H2,2-8H3,(H,29,33) |
| InChI Key | HNGPDWRIFRLACY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H47NO11 |
| Molecular Weight | 573.70 g/mol |
| Exact Mass | 573.31491132 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of methyl 5-hydroxy-6-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5884ca40-85ed-11ee-aa37-9f5de0c9850c.jpg "2D Structure of methyl 5-hydroxy-6-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]hexanoate")
| 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 | 99.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.61% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.82% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.31% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.50% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.48% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.78% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.43% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.31% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.86% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.92% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.24% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.56% | 96.47% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.20% | 98.05% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.72% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.30% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.26% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.67% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.41% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.33% | 86.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.25% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.71% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.60% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.61% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.92% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.77% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.61% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.18% | 95.36% |
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.
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| There are no matching plants. |
| PubChem | 74382283 |
| LOTUS | LTS0125053 |
| wikiData | Q105030859 |