Me-bAla(2R-OH,3R-heptyl)-Tyr-N(Me)Leu-Pro-DL-Tyr-OH
| Internal ID | 536702bd-2e2f-47c2-ac22-31860d2f3d90 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CCCCCCCC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N(C)C(CC(C)C)C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)NC |
| SMILES (Isomeric) | CCCCCCC[C@H]([C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)NC |
| InChI | InChI=1S/C41H61N5O9/c1-6-7-8-9-10-12-31(42-4)36(49)38(51)43-32(24-27-14-18-29(47)19-15-27)39(52)45(5)35(23-26(2)3)40(53)46-22-11-13-34(46)37(50)44-33(41(54)55)25-28-16-20-30(48)21-17-28/h14-21,26,31-36,42,47-49H,6-13,22-25H2,1-5H3,(H,43,51)(H,44,50)(H,54,55)/t31-,32+,33?,34+,35+,36-/m1/s1 |
| InChI Key | PUNOWWCAVNLVNA-VUQKCCSKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H61N5O9 |
| Molecular Weight | 767.90 g/mol |
| Exact Mass | 767.44692854 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5101 | 51.01% |
| Caco-2 | - | 0.8707 | 87.07% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6557 | 65.57% |
| OATP2B1 inhibitior | - | 0.5722 | 57.22% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.9081 | 90.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9593 | 95.93% |
| P-glycoprotein inhibitior | + | 0.7519 | 75.19% |
| P-glycoprotein substrate | + | 0.8391 | 83.91% |
| CYP3A4 substrate | + | 0.7296 | 72.96% |
| CYP2C9 substrate | - | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.7435 | 74.35% |
| CYP3A4 inhibition | + | 0.5769 | 57.69% |
| CYP2C9 inhibition | - | 0.7652 | 76.52% |
| CYP2C19 inhibition | - | 0.8047 | 80.47% |
| CYP2D6 inhibition | - | 0.8562 | 85.62% |
| CYP1A2 inhibition | - | 0.9316 | 93.16% |
| CYP2C8 inhibition | + | 0.5824 | 58.24% |
| CYP inhibitory promiscuity | - | 0.8237 | 82.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6841 | 68.41% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9169 | 91.69% |
| Skin irritation | - | 0.7898 | 78.98% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4265 | 42.65% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.8908 | 89.08% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8126 | 81.26% |
| Acute Oral Toxicity (c) | III | 0.6741 | 67.41% |
| Estrogen receptor binding | + | 0.8408 | 84.08% |
| Androgen receptor binding | + | 0.7440 | 74.40% |
| Thyroid receptor binding | + | 0.5345 | 53.45% |
| Glucocorticoid receptor binding | + | 0.6261 | 62.61% |
| Aromatase binding | + | 0.5431 | 54.31% |
| PPAR gamma | + | 0.7587 | 75.87% |
| Honey bee toxicity | - | 0.8353 | 83.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5299 | 52.99% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 99.97% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.76% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.22% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.53% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.30% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 97.62% | 91.81% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.40% | 98.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.17% | 98.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.33% | 99.17% |
| CHEMBL268 | P43235 | Cathepsin K | 95.66% | 96.85% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.48% | 90.71% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.44% | 96.67% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 95.22% | 92.12% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 95.14% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.06% | 93.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.78% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.46% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.26% | 95.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.76% | 92.86% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.54% | 98.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.92% | 95.89% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 92.65% | 97.79% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.58% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.56% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.39% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.28% | 91.19% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.41% | 90.20% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 91.27% | 94.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.23% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.13% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.99% | 99.35% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 89.62% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.38% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.91% | 97.25% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 88.90% | 95.52% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.84% | 93.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 88.58% | 97.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.76% | 97.29% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.20% | 96.37% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.13% | 94.66% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.79% | 82.38% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.22% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.12% | 97.09% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.26% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.17% | 95.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.98% | 94.33% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.95% | 95.34% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.45% | 92.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.23% | 96.90% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.21% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163190836 |
| LOTUS | LTS0011741 |
| wikiData | Q104246169 |