H-DL-Lys(1)-DL-Lys(Bz(2,3-diOH))(Bz(2,3-diOH))-DL-Phe-OH.Bz(2,3-diOH)-Gly-(1)
| Internal ID | c532e734-c22b-43ef-8abf-f6dde991de9b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[[2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H46N6O11/c38-25(14-4-6-18-39-30(46)21-41-34(50)24-13-9-17-29(45)32(24)48)35(51)42-26(36(52)43-27(37(53)54)20-22-10-2-1-3-11-22)15-5-7-19-40-33(49)23-12-8-16-28(44)31(23)47/h1-3,8-13,16-17,25-27,44-45,47-48H,4-7,14-15,18-21,38H2,(H,39,46)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,53,54) |
| InChI Key | AQVANOYBWBHIEH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H46N6O11 |
| Molecular Weight | 750.80 g/mol |
| Exact Mass | 750.32245630 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5081 | 50.81% |
| Caco-2 | - | 0.8815 | 88.15% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.4940 | 49.40% |
| OATP2B1 inhibitior | + | 0.5679 | 56.79% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7191 | 71.91% |
| P-glycoprotein inhibitior | + | 0.7587 | 75.87% |
| P-glycoprotein substrate | + | 0.7818 | 78.18% |
| CYP3A4 substrate | + | 0.6150 | 61.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8301 | 83.01% |
| CYP3A4 inhibition | - | 0.8739 | 87.39% |
| CYP2C9 inhibition | - | 0.9444 | 94.44% |
| CYP2C19 inhibition | - | 0.8178 | 81.78% |
| CYP2D6 inhibition | - | 0.8753 | 87.53% |
| CYP1A2 inhibition | - | 0.8367 | 83.67% |
| CYP2C8 inhibition | - | 0.5602 | 56.02% |
| CYP inhibitory promiscuity | - | 0.9570 | 95.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7179 | 71.79% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9124 | 91.24% |
| Skin irritation | - | 0.7796 | 77.96% |
| Skin corrosion | - | 0.9454 | 94.54% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6823 | 68.23% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5915 | 59.15% |
| skin sensitisation | - | 0.8939 | 89.39% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9040 | 90.40% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8561 | 85.61% |
| Acute Oral Toxicity (c) | III | 0.7552 | 75.52% |
| Estrogen receptor binding | + | 0.7587 | 75.87% |
| Androgen receptor binding | + | 0.7580 | 75.80% |
| Thyroid receptor binding | + | 0.5178 | 51.78% |
| Glucocorticoid receptor binding | - | 0.5458 | 54.58% |
| Aromatase binding | + | 0.5718 | 57.18% |
| PPAR gamma | + | 0.6977 | 69.77% |
| Honey bee toxicity | - | 0.8766 | 87.66% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.6934 | 69.34% |
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 | 99.71% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.00% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.84% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.29% | 91.11% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 95.84% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 95.59% | 89.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.17% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.81% | 98.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 93.72% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.68% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.47% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.40% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.30% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 92.18% | 82.86% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.14% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.50% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.38% | 91.81% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 89.06% | 95.52% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 88.46% | 80.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.25% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.08% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.94% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.39% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.32% | 100.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.06% | 85.83% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.26% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.19% | 92.29% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.18% | 94.01% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.81% | 94.73% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.60% | 98.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.41% | 99.15% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.75% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163041619 |
| LOTUS | LTS0026239 |
| wikiData | Q103816359 |