2-[[(2S)-1-[[2-amino-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]butanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
| Internal ID | 976debc9-64a8-4338-80f8-b3d35250c3ef |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives |
| IUPAC Name | 2-[[(2S)-1-[[2-amino-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]butanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CC(C(C(=O)N(C=C1CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)C(CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N)N(C)C(=O)C4CC5=C(CN4)C=CC(=C5)O |
| SMILES (Isomeric) | CC(C(C(=O)N(/C=C/1\CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)[C@H](CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N)N(C)C(=O)C4CC5=C(CN4)C=CC(=C5)O |
| InChI | InChI=1S/C39H48N8O12S/c1-20(45(2)33(52)28-16-23-15-25(49)8-7-22(23)18-41-28)32(40)35(54)47(19-26-17-30(50)36(59-26)46-11-9-31(51)44-39(46)58)34(53)27(10-12-60-3)42-38(57)43-29(37(55)56)14-21-5-4-6-24(48)13-21/h4-9,11,13,15,19-20,27-30,32,36,41,48-50H,10,12,14,16-18,40H2,1-3H3,(H,55,56)(H2,42,43,57)(H,44,51,58)/b26-19+/t20?,27-,28?,29?,30?,32?,36?/m0/s1 |
| InChI Key | AUSWKQLLJQGJQP-RMKGNSTMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C39H48N8O12S |
| Molecular Weight | 852.90 g/mol |
| Exact Mass | 852.31124017 g/mol |
| Topological Polar Surface Area (TPSA) | 319.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -0.57 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 15 |
| 2-[[(2S)-1-[[2-amino-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]butanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid |
| Butanamide, N-(((1-carboxy-2-(3-hydroxyphenyl)ethyl)amino)carbonyl)methionyl-N-((5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene)methyl)-N3-methyl-N3-((1,2,3,4-tetrahydro-6-hydroxy-3-isoquinolinyl)carbonyl)-D-2,3-diamino- |
![2D Structure of 2-[[(2S)-1-[[2-amino-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]butanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ad5df1e0-85cb-11ee-b8c6-f3d22c57fa99.jpg "2D Structure of 2-[[(2S)-1-[[2-amino-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]butanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8559 | 85.59% |
| Caco-2 | - | 0.8737 | 87.37% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.3753 | 37.53% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.8047 | 80.47% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8061 | 80.61% |
| BSEP inhibitior | + | 0.9192 | 91.92% |
| P-glycoprotein inhibitior | + | 0.7464 | 74.64% |
| P-glycoprotein substrate | + | 0.8537 | 85.37% |
| CYP3A4 substrate | + | 0.7424 | 74.24% |
| CYP2C9 substrate | - | 0.8014 | 80.14% |
| CYP2D6 substrate | - | 0.8474 | 84.74% |
| CYP3A4 inhibition | - | 0.5369 | 53.69% |
| CYP2C9 inhibition | - | 0.7784 | 77.84% |
| CYP2C19 inhibition | - | 0.8413 | 84.13% |
| CYP2D6 inhibition | - | 0.8700 | 87.00% |
| CYP1A2 inhibition | - | 0.8106 | 81.06% |
| CYP2C8 inhibition | + | 0.7252 | 72.52% |
| CYP inhibitory promiscuity | - | 0.9061 | 90.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5546 | 55.46% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9124 | 91.24% |
| Skin irritation | - | 0.7651 | 76.51% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3653 | 36.53% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5668 | 56.68% |
| skin sensitisation | - | 0.8580 | 85.80% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8776 | 87.76% |
| Acute Oral Toxicity (c) | III | 0.5979 | 59.79% |
| Estrogen receptor binding | + | 0.8418 | 84.18% |
| Androgen receptor binding | + | 0.7853 | 78.53% |
| Thyroid receptor binding | + | 0.5926 | 59.26% |
| Glucocorticoid receptor binding | + | 0.6116 | 61.16% |
| Aromatase binding | + | 0.6080 | 60.80% |
| PPAR gamma | + | 0.7829 | 78.29% |
| Honey bee toxicity | - | 0.6601 | 66.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8973 | 89.73% |
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 |
|---|---|---|---|---|
| CHEMBL236 | P41143 | Delta opioid receptor | 99.78% | 99.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.75% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.65% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.74% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.53% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.32% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.72% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.53% | 86.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.44% | 97.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.97% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.29% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.57% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.69% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.23% | 98.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.68% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.10% | 90.08% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.29% | 82.86% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.15% | 95.93% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.36% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.21% | 90.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.95% | 99.15% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.56% | 85.11% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.27% | 95.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.13% | 92.29% |
| CHEMBL5028 | O14672 | ADAM10 | 80.92% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.69% | 93.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.17% | 98.59% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.08% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3037825 |
| LOTUS | LTS0263975 |
| wikiData | Q104919116 |