2-[[1-[[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-3-[(8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
| Internal ID | 2f6e31b6-54ba-458d-8b26-83a3cf4d589c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[1-[[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-3-[(8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H45N9O11/c1-19(43-38(57)44-28(37(55)56)14-22-16-40-26-9-5-4-8-24(22)26)33(52)46-32(20(2)47(3)35(54)27-13-21-7-6-10-29(49)25(21)18-41-27)34(53)42-17-23-15-30(50)36(59-23)48-12-11-31(51)45-39(48)58/h4-12,16-17,19-20,27-28,30,32,36,40-41,49-50H,13-15,18H2,1-3H3,(H,42,53)(H,46,52)(H,55,56)(H2,43,44,57)(H,45,51,58) |
| InChI Key | CZFUSRPUOPGWDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H45N9O11 |
| Molecular Weight | 815.80 g/mol |
| Exact Mass | 815.32385329 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | -0.61 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 2-[[1-[[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-3-[(8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ea45eb50-8664-11ee-b315-03f51af7c820.jpg "2D Structure of 2-[[1-[[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-3-[(8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6240 | 62.40% |
| Caco-2 | - | 0.8712 | 87.12% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.4255 | 42.55% |
| OATP2B1 inhibitior | - | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.8292 | 82.92% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8611 | 86.11% |
| BSEP inhibitior | + | 0.6973 | 69.73% |
| P-glycoprotein inhibitior | + | 0.7464 | 74.64% |
| P-glycoprotein substrate | + | 0.8320 | 83.20% |
| CYP3A4 substrate | + | 0.7467 | 74.67% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8451 | 84.51% |
| CYP3A4 inhibition | - | 0.7964 | 79.64% |
| CYP2C9 inhibition | - | 0.8060 | 80.60% |
| CYP2C19 inhibition | - | 0.8744 | 87.44% |
| CYP2D6 inhibition | - | 0.8866 | 88.66% |
| CYP1A2 inhibition | - | 0.7767 | 77.67% |
| CYP2C8 inhibition | + | 0.7086 | 70.86% |
| CYP inhibitory promiscuity | - | 0.8945 | 89.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5261 | 52.61% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9127 | 91.27% |
| Skin irritation | - | 0.7844 | 78.44% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6498 | 64.98% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8666 | 86.66% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7690 | 76.90% |
| Acute Oral Toxicity (c) | III | 0.6104 | 61.04% |
| Estrogen receptor binding | + | 0.8168 | 81.68% |
| Androgen receptor binding | + | 0.7342 | 73.42% |
| Thyroid receptor binding | + | 0.6303 | 63.03% |
| Glucocorticoid receptor binding | + | 0.6316 | 63.16% |
| Aromatase binding | + | 0.6218 | 62.18% |
| PPAR gamma | + | 0.7855 | 78.55% |
| Honey bee toxicity | - | 0.6387 | 63.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8193 | 81.93% |
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 | 99.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 97.00% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.88% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.53% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.68% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.15% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.95% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.60% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.82% | 98.59% |
| CHEMBL5028 | O14672 | ADAM10 | 90.62% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.05% | 98.75% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.70% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.68% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.60% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.49% | 99.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.22% | 83.10% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.47% | 93.67% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.41% | 95.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.16% | 90.20% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.02% | 95.83% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.80% | 97.14% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.69% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.33% | 91.19% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.00% | 93.99% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.41% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.54% | 98.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.45% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.44% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.80% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.60% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.14% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163043125 |
| LOTUS | LTS0137289 |
| wikiData | Q103818194 |