H-bAla(2S-OH,3R-heptyl)-Ala-N(Me)Leu-Tyr-Tyr-OH
| Internal ID | d381ed7b-8a85-4a71-85cb-19c8af4fa279 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H57N5O9/c1-6-7-8-9-10-11-29(39)33(46)36(49)40-24(4)37(50)43(5)32(20-23(2)3)35(48)41-30(21-25-12-16-27(44)17-13-25)34(47)42-31(38(51)52)22-26-14-18-28(45)19-15-26/h12-19,23-24,29-33,44-46H,6-11,20-22,39H2,1-5H3,(H,40,49)(H,41,48)(H,42,47)(H,51,52)/t24-,29+,30-,31-,32-,33-/m0/s1 |
| InChI Key | BQGPJXHWGIKJKY-CNYVOHIJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H57N5O9 |
| Molecular Weight | 727.90 g/mol |
| Exact Mass | 727.41562841 g/mol |
| Topological Polar Surface Area (TPSA) | 232.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 22 |
| 2j9a |
| DTXSID501046761 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6734 | 67.34% |
| Caco-2 | - | 0.8742 | 87.42% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6161 | 61.61% |
| OATP2B1 inhibitior | + | 0.5647 | 56.47% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.8425 | 84.25% |
| P-glycoprotein inhibitior | + | 0.7338 | 73.38% |
| P-glycoprotein substrate | + | 0.8396 | 83.96% |
| CYP3A4 substrate | + | 0.6480 | 64.80% |
| 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 | + | 0.4809 | 48.09% |
| 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 | - | 0.9191 | 91.91% |
| Skin irritation | - | 0.8004 | 80.04% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6640 | 66.40% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8530 | 85.30% |
| Acute Oral Toxicity (c) | III | 0.7036 | 70.36% |
| Estrogen receptor binding | + | 0.8385 | 83.85% |
| Androgen receptor binding | + | 0.7906 | 79.06% |
| Thyroid receptor binding | + | 0.5329 | 53.29% |
| Glucocorticoid receptor binding | + | 0.6732 | 67.32% |
| Aromatase binding | + | 0.5420 | 54.20% |
| PPAR gamma | + | 0.7467 | 74.67% |
| Honey bee toxicity | - | 0.9001 | 90.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5451 | 54.51% |
| 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 | 99.74% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.78% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.42% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.30% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.15% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.97% | 99.35% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.57% | 90.20% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.89% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.27% | 90.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 94.94% | 90.93% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.69% | 97.29% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.39% | 93.10% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.21% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.24% | 92.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.02% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.07% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.78% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.34% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.97% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.21% | 91.81% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.99% | 98.35% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.97% | 97.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.06% | 93.31% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.85% | 93.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.24% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.52% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.39% | 92.86% |
| CHEMBL268 | P43235 | Cathepsin K | 85.37% | 96.85% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.20% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.56% | 94.73% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.27% | 96.37% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.95% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.52% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.65% | 95.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.11% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11556730 |
| LOTUS | LTS0156852 |
| wikiData | Q104246213 |