(2S)-2-[(2S)-4-[(2E,4E,6R)-6-[(1S,3S,4S,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoyl]-5-hydroxy-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3-oxo-2H-pyrrol-2-yl]-N-methylpropanamide
| Internal ID | dcec371b-8481-483a-988f-fb2daef0477b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | (2S)-2-[(2S)-4-[(2E,4E,6R)-6-[(1S,3S,4S,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoyl]-5-hydroxy-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3-oxo-2H-pyrrol-2-yl]-N-methylpropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35,39H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+/t17-,18+,19+,20+,21+,23+,24+,26+,28+,31+,32+/m1/s1 |
| InChI Key | UEFVDAXLJNYMAZ-ONVRBHABSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44N2O9 |
| Molecular Weight | 600.70 g/mol |
| Exact Mass | 600.30468099 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(2S)-4-[(2E,4E,6R)-6-[(1S,3S,4S,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoyl]-5-hydroxy-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3-oxo-2H-pyrrol-2-yl]-N-methylpropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/521a85d0-8410-11ee-9be7-75a470da6d08.jpg "2D Structure of (2S)-2-[(2S)-4-[(2E,4E,6R)-6-[(1S,3S,4S,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoyl]-5-hydroxy-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3-oxo-2H-pyrrol-2-yl]-N-methylpropanamide")
| 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 | 97.97% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.18% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.45% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.11% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.79% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.50% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.23% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.61% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.06% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.87% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.16% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.06% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.62% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.32% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.45% | 90.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.90% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.70% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.43% | 89.34% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.31% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.31% | 92.78% |
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 | 6436180 |
| LOTUS | LTS0067093 |
| wikiData | Q105270876 |