benzylcarbonyl-DL-Val-DL-Cys(O3H)-DL-Ala-DL-Leu(3-OH)-Gly-DL-Ala-DL-Phe-OH
| Internal ID | 4bf3af17-9ea7-4555-9230-271dc4668516 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[2-[[2-[[3-hydroxy-4-methyl-2-[2-[[2-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-3-sulfopropanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]propanoylamino]-3-phenylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H55N7O13S/c1-21(2)31(45-29(47)18-26-15-11-8-12-16-26)38(54)44-28(20-60(57,58)59)36(52)42-24(6)35(51)46-32(33(49)22(3)4)37(53)40-19-30(48)41-23(5)34(50)43-27(39(55)56)17-25-13-9-7-10-14-25/h7-16,21-24,27-28,31-33,49H,17-20H2,1-6H3,(H,40,53)(H,41,48)(H,42,52)(H,43,50)(H,44,54)(H,45,47)(H,46,51)(H,55,56)(H,57,58,59) |
| InChI Key | LDYZAOFAJYXPFY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H55N7O13S |
| Molecular Weight | 862.00 g/mol |
| Exact Mass | 861.35785601 g/mol |
| Topological Polar Surface Area (TPSA) | 324.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -1.82 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7226 | 72.26% |
| Caco-2 | - | 0.8695 | 86.95% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5570 | 55.70% |
| OATP2B1 inhibitior | + | 0.5659 | 56.59% |
| OATP1B1 inhibitior | + | 0.8732 | 87.32% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8604 | 86.04% |
| P-glycoprotein inhibitior | + | 0.7348 | 73.48% |
| P-glycoprotein substrate | + | 0.6947 | 69.47% |
| CYP3A4 substrate | + | 0.6434 | 64.34% |
| CYP2C9 substrate | + | 0.6216 | 62.16% |
| CYP2D6 substrate | - | 0.8467 | 84.67% |
| CYP3A4 inhibition | - | 0.7631 | 76.31% |
| CYP2C9 inhibition | - | 0.7884 | 78.84% |
| CYP2C19 inhibition | - | 0.7647 | 76.47% |
| CYP2D6 inhibition | - | 0.8717 | 87.17% |
| CYP1A2 inhibition | - | 0.8316 | 83.16% |
| CYP2C8 inhibition | - | 0.6480 | 64.80% |
| CYP inhibitory promiscuity | - | 0.8607 | 86.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6351 | 63.51% |
| Eye corrosion | - | 0.9740 | 97.40% |
| Eye irritation | - | 0.9031 | 90.31% |
| Skin irritation | - | 0.7805 | 78.05% |
| Skin corrosion | - | 0.9157 | 91.57% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3891 | 38.91% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.8603 | 86.03% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5785 | 57.85% |
| Acute Oral Toxicity (c) | III | 0.5950 | 59.50% |
| Estrogen receptor binding | + | 0.7937 | 79.37% |
| Androgen receptor binding | + | 0.6726 | 67.26% |
| Thyroid receptor binding | + | 0.5581 | 55.81% |
| Glucocorticoid receptor binding | + | 0.5952 | 59.52% |
| Aromatase binding | + | 0.5669 | 56.69% |
| PPAR gamma | + | 0.7195 | 71.95% |
| Honey bee toxicity | - | 0.8763 | 87.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9038 | 90.38% |
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 | 99.86% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.18% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.79% | 89.63% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.79% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.68% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.05% | 96.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 92.89% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.26% | 89.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.48% | 90.20% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.90% | 98.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.32% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.14% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.16% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.88% | 85.14% |
| CHEMBL3308 | P55212 | Caspase-6 | 84.21% | 97.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.90% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.60% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.75% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.60% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.35% | 97.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.60% | 95.83% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.39% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76513380 |
| LOTUS | LTS0031735 |
| wikiData | Q104170858 |