(2S)-2-[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylsulfanylbutanoic acid
| Internal ID | 46d1bc96-1ddb-48a9-8d25-ab4805aaddb7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Methionine and derivatives |
| IUPAC Name | (2S)-2-[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylsulfanylbutanoic acid |
| SMILES (Canonical) | CC(=CCCC(=CCCC1(C(CC2=C(C=C3C(=C2O1)CN(C3=O)C(CCSC)C(=O)O)O)O)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCC[C@]1([C@H](CC2=C(C=C3C(=C2O1)CN(C3=O)[C@@H](CCSC)C(=O)O)O)O)C)C)C |
| InChI | InChI=1S/C28H39NO6S/c1-17(2)8-6-9-18(3)10-7-12-28(4)24(31)15-20-23(30)14-19-21(25(20)35-28)16-29(26(19)32)22(27(33)34)11-13-36-5/h8,10,14,22,24,30-31H,6-7,9,11-13,15-16H2,1-5H3,(H,33,34)/t22-,24-,28-/m0/s1 |
| InChI Key | VADZLXWDWZCYAJ-HPJWIMSGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H39NO6S |
| Molecular Weight | 517.70 g/mol |
| Exact Mass | 517.24980914 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylsulfanylbutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d54f1c00-8497-11ee-a786-297a0aeda20a.jpg "2D Structure of (2S)-2-[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylsulfanylbutanoic acid")
| 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 | 99.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.95% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.03% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.94% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.70% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.63% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.58% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.48% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.35% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.74% | 91.19% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.14% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.49% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.07% | 94.73% |
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 | 139583556 |
| LOTUS | LTS0136128 |
| wikiData | Q75063903 |