(2S)-N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(2R)-6-oxooxan-2-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
| Internal ID | 563904be-ac0f-4d84-8712-8fb43bb24472 |
| Taxonomy | Organoheterocyclic compounds > Pyranodioxins |
| IUPAC Name | (2S)-N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(2R)-6-oxooxan-2-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H43NO10/c1-14-12-27(33-7,38-16(3)15(14)2)22(30)24(31)28-25-21-20(34-13-35-25)23(32-6)26(4,5)18(37-21)11-17-9-8-10-19(29)36-17/h15-18,20-23,25,30H,1,8-13H2,2-7H3,(H,28,31)/t15-,16-,17-,18-,20+,21+,22-,23-,25+,27-/m1/s1 |
| InChI Key | YEOHBVHDIRWTMZ-UWONOHFZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H43NO10 |
| Molecular Weight | 541.60 g/mol |
| Exact Mass | 541.28869657 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(2R)-6-oxooxan-2-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/d6160e00-8664-11ee-9bf9-03064c86532d.jpg "2D Structure of (2S)-N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(2R)-6-oxooxan-2-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide")
| 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 | 99.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.62% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.48% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.89% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.35% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.48% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.82% | 96.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.70% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.63% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.53% | 91.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.39% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.22% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.62% | 96.47% |
| CHEMBL204 | P00734 | Thrombin | 85.93% | 96.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.25% | 97.14% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.22% | 95.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.45% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.71% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.62% | 96.77% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.60% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.59% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.72% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.53% | 86.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.52% | 80.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.44% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.80% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.73% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.66% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
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 | 10098822 |
| LOTUS | LTS0232462 |
| wikiData | Q105347333 |