H-bAla(2-OH,3-heptyl)-DL-Val-DL-N(Me)Leu-DL-Tyr-DL-Tyr-OH
| Internal ID | 2cc14d62-3811-4c55-98e4-5f497e97c456 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H61N5O9/c1-7-8-9-10-11-12-30(41)35(48)38(51)44-34(25(4)5)39(52)45(6)33(21-24(2)3)37(50)42-31(22-26-13-17-28(46)18-14-26)36(49)43-32(40(53)54)23-27-15-19-29(47)20-16-27/h13-20,24-25,30-35,46-48H,7-12,21-23,41H2,1-6H3,(H,42,50)(H,43,49)(H,44,51)(H,53,54) |
| InChI Key | RYXSQGFBKPDUFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H61N5O9 |
| Molecular Weight | 755.90 g/mol |
| Exact Mass | 755.44692854 g/mol |
| Topological Polar Surface Area (TPSA) | 232.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6734 | 67.34% |
| Caco-2 | - | 0.8747 | 87.47% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6161 | 61.61% |
| OATP2B1 inhibitior | + | 0.5641 | 56.41% |
| OATP1B1 inhibitior | + | 0.8722 | 87.22% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.8525 | 85.25% |
| P-glycoprotein inhibitior | + | 0.7329 | 73.29% |
| P-glycoprotein substrate | + | 0.8280 | 82.80% |
| CYP3A4 substrate | + | 0.6545 | 65.45% |
| CYP2C9 substrate | - | 0.6034 | 60.34% |
| CYP2D6 substrate | - | 0.7715 | 77.15% |
| CYP3A4 inhibition | + | 0.7191 | 71.91% |
| CYP2C9 inhibition | - | 0.7790 | 77.90% |
| CYP2C19 inhibition | - | 0.7568 | 75.68% |
| CYP2D6 inhibition | - | 0.8494 | 84.94% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | + | 0.5086 | 50.86% |
| CYP inhibitory promiscuity | - | 0.8760 | 87.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6658 | 66.58% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9172 | 91.72% |
| Skin irritation | - | 0.8004 | 80.04% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6614 | 66.14% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7858 | 78.58% |
| Acute Oral Toxicity (c) | III | 0.7036 | 70.36% |
| Estrogen receptor binding | + | 0.8519 | 85.19% |
| Androgen receptor binding | + | 0.7566 | 75.66% |
| Thyroid receptor binding | + | 0.5403 | 54.03% |
| Glucocorticoid receptor binding | + | 0.6889 | 68.89% |
| Aromatase binding | + | 0.5500 | 55.00% |
| PPAR gamma | + | 0.7628 | 76.28% |
| Honey bee toxicity | - | 0.8969 | 89.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5251 | 52.51% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 99.92% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.84% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.57% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.53% | 93.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.30% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.07% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.53% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.02% | 90.20% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.85% | 99.35% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.47% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.00% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.12% | 90.17% |
| CHEMBL268 | P43235 | Cathepsin K | 93.01% | 96.85% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.91% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.40% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.28% | 93.31% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.25% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.76% | 92.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.86% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.47% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.72% | 92.08% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.53% | 95.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.40% | 93.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 87.31% | 96.37% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.21% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.59% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.99% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.88% | 92.86% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.32% | 93.04% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.62% | 98.35% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.61% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.28% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.33% | 94.73% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.62% | 97.23% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 82.20% | 96.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.78% | 95.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.48% | 91.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.84% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.56% | 90.08% |
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 | 163192530 |
| LOTUS | LTS0153309 |
| wikiData | Q104246183 |