Unk-D-hTyr-D-Ile-DL-Arg-al
| Internal ID | ab9d83f4-a005-42aa-83e7-df042274ca53 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2R,3R)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-methylpentanamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)O |
| SMILES (Isomeric) | CC[C@@H](C)[C@H](C(=O)NC(CCCN=C(N)N)C=O)NC(=O)[C@@H](CCC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)O |
| InChI | InChI=1S/C31H44N6O7/c1-3-19(2)27(30(44)35-22(18-38)5-4-16-34-31(32)33)37-28(42)25(15-10-20-6-11-23(39)12-7-20)36-29(43)26(41)17-21-8-13-24(40)14-9-21/h6-9,11-14,18-19,22,25-27,39-41H,3-5,10,15-17H2,1-2H3,(H,35,44)(H,36,43)(H,37,42)(H4,32,33,34)/t19-,22?,25-,26?,27-/m1/s1 |
| InChI Key | QACTZPSCGSGUNG-DRMIEUJZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H44N6O7 |
| Molecular Weight | 612.70 g/mol |
| Exact Mass | 612.32714776 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8906 | 89.06% |
| Caco-2 | - | 0.8955 | 89.55% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7796 | 77.96% |
| OATP2B1 inhibitior | + | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.8451 | 84.51% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9000 | 90.00% |
| P-glycoprotein inhibitior | + | 0.7279 | 72.79% |
| P-glycoprotein substrate | + | 0.8724 | 87.24% |
| CYP3A4 substrate | + | 0.6456 | 64.56% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.7802 | 78.02% |
| CYP3A4 inhibition | - | 0.8260 | 82.60% |
| CYP2C9 inhibition | - | 0.7966 | 79.66% |
| CYP2C19 inhibition | - | 0.7109 | 71.09% |
| CYP2D6 inhibition | - | 0.8666 | 86.66% |
| CYP1A2 inhibition | - | 0.8477 | 84.77% |
| CYP2C8 inhibition | + | 0.5334 | 53.34% |
| CYP inhibitory promiscuity | - | 0.9489 | 94.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7711 | 77.11% |
| Carcinogenicity (trinary) | Non-required | 0.6549 | 65.49% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | - | 0.7920 | 79.20% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4794 | 47.94% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8670 | 86.70% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6027 | 60.27% |
| Acute Oral Toxicity (c) | III | 0.6975 | 69.75% |
| Estrogen receptor binding | + | 0.8264 | 82.64% |
| Androgen receptor binding | + | 0.7667 | 76.67% |
| Thyroid receptor binding | + | 0.6065 | 60.65% |
| Glucocorticoid receptor binding | + | 0.6844 | 68.44% |
| Aromatase binding | + | 0.5437 | 54.37% |
| PPAR gamma | + | 0.7514 | 75.14% |
| Honey bee toxicity | - | 0.8208 | 82.08% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7053 | 70.53% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.72% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.52% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.88% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.07% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.85% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.83% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.44% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.85% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.61% | 90.71% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 91.42% | 100.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 91.22% | 97.88% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 91.08% | 94.36% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.99% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.28% | 99.35% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.21% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.63% | 98.75% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.50% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.95% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.75% | 90.20% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.27% | 96.37% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.37% | 89.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.97% | 94.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.15% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.10% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.56% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.54% | 97.29% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.04% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.99% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.94% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.79% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683751 |
| LOTUS | LTS0163347 |
| wikiData | Q105217330 |