(2S,4S)-2-[[(3S)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-methylpentanoic acid
| Internal ID | 75d28dbc-497f-4c9b-86a6-0561ff4c7830 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S,4S)-2-[[(3S)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34N4O8/c1-14(13-33)7-21(28(38)39)31-26(36)22-9-15-10-23(34)25(40-2)24(35)18(15)12-32(22)27(37)19(29)8-16-11-30-20-6-4-3-5-17(16)20/h3-6,10-11,14,19,21-22,30,33-35H,7-9,12-13,29H2,1-2H3,(H,31,36)(H,38,39)/t14-,19+,21-,22-/m0/s1 |
| InChI Key | WVYIXBYYAHYOIW-ZAIHJIDKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H34N4O8 |
| Molecular Weight | 554.60 g/mol |
| Exact Mass | 554.23766406 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of (2S,4S)-2-[[(3S)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7d26eae0-857d-11ee-a6c0-2d6ac8738a9a.jpg "2D Structure of (2S,4S)-2-[[(3S)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-methylpentanoic 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 | 99.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.90% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.45% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.24% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.41% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.11% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.31% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.02% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.99% | 90.20% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.58% | 89.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.77% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.63% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.60% | 99.15% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.84% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 88.15% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.51% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.36% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.70% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.49% | 85.14% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.73% | 98.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.62% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.32% | 96.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.29% | 83.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.14% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.88% | 90.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.48% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.43% | 86.33% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.34% | 82.86% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.01% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.60% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.96% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.80% | 92.29% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 81.71% | 95.48% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.65% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.47% | 93.10% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.03% | 97.93% |
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 | 163033465 |
| LOTUS | LTS0190551 |
| wikiData | Q105313867 |