(2S,3As,6R,7aS)-6-hydroxy-1-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
| Internal ID | 16635e93-be88-43a6-b426-5b24fa264b9c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | (2S,3aS,6R,7aS)-6-hydroxy-1-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H35N3O6/c1-13(2)9-18(26-23(32)21(30)10-14-3-6-16(28)7-4-14)24(33)27-19-12-17(29)8-5-15(19)11-20(27)22(25)31/h3-4,6-7,13,15,17-21,28-30H,5,8-12H2,1-2H3,(H2,25,31)(H,26,32)/t15-,17+,18?,19-,20-,21+/m0/s1 |
| InChI Key | FEBDAAYWFMTVBF-RJSLBQRRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H35N3O6 |
| Molecular Weight | 461.60 g/mol |
| Exact Mass | 461.25258584 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of (2S,3As,6R,7aS)-6-hydroxy-1-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/718bf2a0-85f8-11ee-9a3e-ef825b877576.jpg "2D Structure of (2S,3As,6R,7aS)-6-hydroxy-1-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.46% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.32% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.80% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.25% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.53% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.02% | 83.82% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.22% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.73% | 83.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.87% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.47% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.93% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.68% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.23% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.58% | 93.10% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.09% | 99.35% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.69% | 97.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.12% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.95% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.35% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.08% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.42% | 98.05% |
| CHEMBL268 | P43235 | Cathepsin K | 83.81% | 96.85% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.46% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.38% | 90.93% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 81.29% | 96.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.14% | 98.33% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 80.92% | 92.80% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.44% | 92.29% |
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 | 10575981 |
| LOTUS | LTS0131854 |
| wikiData | Q104246413 |