2-[[5-(diaminomethylideneamino)-2-[[3-hydroxy-4-[3-[(2-hydroxy-3-phenylpropanoyl)amino]propanoylamino]-5-(1H-indol-3-yl)pentanoyl]amino]pentanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
| Internal ID | b56e794e-fc76-45f2-988d-e57bf79863b3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[5-(diaminomethylideneamino)-2-[[3-hydroxy-4-[3-[(2-hydroxy-3-phenylpropanoyl)amino]propanoylamino]-5-(1H-indol-3-yl)pentanoyl]amino]pentanoyl]amino]-3-hydroxy-3-phenylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H50N8O9/c41-40(42)44-18-9-16-29(37(54)48-35(39(56)57)36(53)25-12-5-2-6-13-25)46-34(52)22-31(49)30(21-26-23-45-28-15-8-7-14-27(26)28)47-33(51)17-19-43-38(55)32(50)20-24-10-3-1-4-11-24/h1-8,10-15,23,29-32,35-36,45,49-50,53H,9,16-22H2,(H,43,55)(H,46,52)(H,47,51)(H,48,54)(H,56,57)(H4,41,42,44) |
| InChI Key | WUXSZVRSSSITPJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H50N8O9 |
| Molecular Weight | 786.90 g/mol |
| Exact Mass | 786.37007520 g/mol |
| Topological Polar Surface Area (TPSA) | 295.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.10 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of 2-[[5-(diaminomethylideneamino)-2-[[3-hydroxy-4-[3-[(2-hydroxy-3-phenylpropanoyl)amino]propanoylamino]-5-(1H-indol-3-yl)pentanoyl]amino]pentanoyl]amino]-3-hydroxy-3-phenylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ce7e5450-862a-11ee-a97e-9db5d4f8f054.jpg "2D Structure of 2-[[5-(diaminomethylideneamino)-2-[[3-hydroxy-4-[3-[(2-hydroxy-3-phenylpropanoyl)amino]propanoylamino]-5-(1H-indol-3-yl)pentanoyl]amino]pentanoyl]amino]-3-hydroxy-3-phenylpropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7679 | 76.79% |
| Caco-2 | - | 0.8938 | 89.38% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5513 | 55.13% |
| OATP2B1 inhibitior | - | 0.5767 | 57.67% |
| OATP1B1 inhibitior | + | 0.8588 | 85.88% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9419 | 94.19% |
| P-glycoprotein inhibitior | + | 0.7430 | 74.30% |
| P-glycoprotein substrate | + | 0.8389 | 83.89% |
| CYP3A4 substrate | + | 0.7115 | 71.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7786 | 77.86% |
| CYP3A4 inhibition | - | 0.7817 | 78.17% |
| CYP2C9 inhibition | - | 0.8606 | 86.06% |
| CYP2C19 inhibition | - | 0.8503 | 85.03% |
| CYP2D6 inhibition | - | 0.8792 | 87.92% |
| CYP1A2 inhibition | - | 0.8201 | 82.01% |
| CYP2C8 inhibition | + | 0.5935 | 59.35% |
| CYP inhibitory promiscuity | - | 0.9075 | 90.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6289 | 62.89% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9170 | 91.70% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6122 | 61.22% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8586 | 85.86% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9073 | 90.73% |
| Acute Oral Toxicity (c) | III | 0.5942 | 59.42% |
| Estrogen receptor binding | + | 0.8300 | 83.00% |
| Androgen receptor binding | + | 0.6784 | 67.84% |
| Thyroid receptor binding | + | 0.5904 | 59.04% |
| Glucocorticoid receptor binding | + | 0.5789 | 57.89% |
| Aromatase binding | + | 0.5735 | 57.35% |
| PPAR gamma | + | 0.7263 | 72.63% |
| Honey bee toxicity | - | 0.7468 | 74.68% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.6403 | 64.03% |
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 | 99.91% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.72% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.45% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.43% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.35% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.47% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.34% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.23% | 95.56% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.71% | 96.28% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.17% | 97.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.30% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.22% | 98.33% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 90.63% | 98.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.53% | 98.05% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.33% | 98.59% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.90% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.49% | 96.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 88.35% | 82.86% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 87.86% | 100.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.45% | 96.67% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 87.12% | 99.52% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.01% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.24% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.21% | 95.50% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 86.18% | 88.10% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 85.71% | 95.48% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.98% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.95% | 88.42% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.87% | 96.61% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 84.38% | 97.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.72% | 93.04% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.64% | 98.89% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 83.27% | 96.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.15% | 95.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.84% | 89.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.64% | 83.10% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.08% | 94.62% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.74% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.27% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.24% | 97.64% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.89% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.35% | 99.15% |
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.
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| There are no matching plants. |
| PubChem | 85193964 |
| LOTUS | LTS0048043 |
| wikiData | Q104200659 |