2-[[2-[2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-(hydroxymethyl)pentanoic acid
| Internal ID | 6059e2b5-d80a-4850-b072-4a29623d2bd7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-(hydroxymethyl)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34N4O9/c1-41-25-23(35)9-15-8-22(26(37)31-21(28(39)40)6-14(12-33)13-34)32(11-18(15)24(25)36)27(38)19(29)7-16-10-30-20-5-3-2-4-17(16)20/h2-5,9-10,14,19,21-22,30,33-36H,6-8,11-13,29H2,1H3,(H,31,37)(H,39,40) |
| InChI Key | ODKDMMTXTVCCLJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34N4O9 |
| Molecular Weight | 570.60 g/mol |
| Exact Mass | 570.23257867 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | -2.30 |
| There are no found synonyms. |
![2D Structure of 2-[[2-[2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-(hydroxymethyl)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/238f8bf0-8626-11ee-91ab-f1b77bb8f28e.jpg "2D Structure of 2-[[2-[2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-(hydroxymethyl)pentanoic 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 | 99.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.58% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.54% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.21% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.57% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.01% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.73% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.57% | 89.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.50% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.65% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.16% | 91.19% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.70% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.39% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 87.69% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.11% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.87% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.76% | 86.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.13% | 98.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.26% | 97.93% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.05% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.99% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.61% | 90.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.13% | 82.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.11% | 96.00% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 82.01% | 95.48% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.67% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.51% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78422562 |
| LOTUS | LTS0104901 |
| wikiData | Q104193268 |