H-Tyr-Trp-D-Pro-D-Leu-Phe-OH
| Internal ID | b23a59f0-4cb5-4520-af1a-46470a387441 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[[(2R)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid |
| SMILES (Canonical) | CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)N |
| SMILES (Isomeric) | CC(C)C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=C(C=C5)O)N |
| InChI | InChI=1S/C40H48N6O7/c1-24(2)19-32(37(49)45-34(40(52)53)21-25-9-4-3-5-10-25)43-38(50)35-13-8-18-46(35)39(51)33(22-27-23-42-31-12-7-6-11-29(27)31)44-36(48)30(41)20-26-14-16-28(47)17-15-26/h3-7,9-12,14-17,23-24,30,32-35,42,47H,8,13,18-22,41H2,1-2H3,(H,43,50)(H,44,48)(H,45,49)(H,52,53)/t30-,32+,33-,34-,35+/m0/s1 |
| InChI Key | XRKMGMOEFVPOLT-JCDQDOPTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H48N6O7 |
| Molecular Weight | 724.80 g/mol |
| Exact Mass | 724.35844789 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8480 | 84.80% |
| Caco-2 | - | 0.9005 | 90.05% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6570 | 65.70% |
| OATP2B1 inhibitior | + | 0.5633 | 56.33% |
| OATP1B1 inhibitior | + | 0.9027 | 90.27% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9425 | 94.25% |
| P-glycoprotein inhibitior | + | 0.7761 | 77.61% |
| P-glycoprotein substrate | + | 0.8154 | 81.54% |
| CYP3A4 substrate | + | 0.7295 | 72.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7960 | 79.60% |
| CYP3A4 inhibition | - | 0.5946 | 59.46% |
| CYP2C9 inhibition | - | 0.7148 | 71.48% |
| CYP2C19 inhibition | - | 0.7422 | 74.22% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.8974 | 89.74% |
| CYP2C8 inhibition | + | 0.5253 | 52.53% |
| CYP inhibitory promiscuity | - | 0.7012 | 70.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6369 | 63.69% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9344 | 93.44% |
| Skin irritation | - | 0.7981 | 79.81% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5060 | 50.60% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5571 | 55.71% |
| skin sensitisation | - | 0.9062 | 90.62% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8906 | 89.06% |
| Acute Oral Toxicity (c) | III | 0.6911 | 69.11% |
| Estrogen receptor binding | + | 0.8123 | 81.23% |
| Androgen receptor binding | + | 0.6477 | 64.77% |
| Thyroid receptor binding | + | 0.6098 | 60.98% |
| Glucocorticoid receptor binding | + | 0.6489 | 64.89% |
| Aromatase binding | - | 0.4853 | 48.53% |
| PPAR gamma | + | 0.7948 | 79.48% |
| Honey bee toxicity | - | 0.7971 | 79.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6549 | 65.49% |
| Fish aquatic toxicity | + | 0.9670 | 96.70% |
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 | 99.91% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.86% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.24% | 97.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.18% | 93.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.07% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.89% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.83% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.72% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 95.38% | 83.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.18% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.47% | 90.08% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 93.96% | 93.39% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.75% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.36% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.10% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.61% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.91% | 95.89% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 91.49% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.42% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.87% | 93.56% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 90.79% | 92.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.24% | 98.75% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.04% | 91.81% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.36% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.29% | 100.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 87.91% | 100.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.67% | 90.71% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 87.40% | 98.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.03% | 96.95% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.94% | 96.03% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.96% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.80% | 92.29% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.09% | 96.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.79% | 93.99% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.65% | 82.86% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.58% | 100.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 83.79% | 96.28% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.49% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.44% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.35% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.21% | 97.23% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.51% | 95.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.39% | 99.15% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.17% | 82.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.28% | 82.69% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163191325 |
| LOTUS | LTS0187534 |
| wikiData | Q105340537 |