H-DL-xiIle-DL-Tyr-DL-Glu-DL-Pro-DL-Glu-DL-xiIle-DL-Ala-NH2
| Internal ID | e58cf491-9e88-4a2b-a489-fd1c6100ab2f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 4-[[1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)N2CCCC2C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)N)N |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)N2CCCC2C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)N)N |
| InChI | InChI=1S/C39H60N8O12/c1-6-20(3)31(40)37(57)45-27(19-23-10-12-24(48)13-11-23)35(55)44-26(15-17-30(51)52)39(59)47-18-8-9-28(47)36(56)43-25(14-16-29(49)50)34(54)46-32(21(4)7-2)38(58)42-22(5)33(41)53/h10-13,20-22,25-28,31-32,48H,6-9,14-19,40H2,1-5H3,(H2,41,53)(H,42,58)(H,43,56)(H,44,55)(H,45,57)(H,46,54)(H,49,50)(H,51,52) |
| InChI Key | VTTWVWCMIXBJDI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H60N8O12 |
| Molecular Weight | 832.90 g/mol |
| Exact Mass | 832.43306938 g/mol |
| Topological Polar Surface Area (TPSA) | 330.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -1.00 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8169 | 81.69% |
| Caco-2 | - | 0.8769 | 87.69% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6745 | 67.45% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.8860 | 88.60% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8624 | 86.24% |
| P-glycoprotein inhibitior | + | 0.7430 | 74.30% |
| P-glycoprotein substrate | + | 0.8557 | 85.57% |
| CYP3A4 substrate | + | 0.6798 | 67.98% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8003 | 80.03% |
| CYP3A4 inhibition | - | 0.8729 | 87.29% |
| CYP2C9 inhibition | - | 0.9341 | 93.41% |
| CYP2C19 inhibition | - | 0.8439 | 84.39% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.9353 | 93.53% |
| CYP2C8 inhibition | + | 0.4735 | 47.35% |
| CYP inhibitory promiscuity | - | 0.9625 | 96.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6689 | 66.89% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.7982 | 79.82% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5226 | 52.26% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6493 | 64.93% |
| skin sensitisation | - | 0.9112 | 91.12% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8588 | 85.88% |
| Acute Oral Toxicity (c) | III | 0.6324 | 63.24% |
| Estrogen receptor binding | + | 0.8602 | 86.02% |
| Androgen receptor binding | + | 0.6633 | 66.33% |
| Thyroid receptor binding | + | 0.5336 | 53.36% |
| Glucocorticoid receptor binding | - | 0.5275 | 52.75% |
| Aromatase binding | + | 0.6363 | 63.63% |
| PPAR gamma | + | 0.7582 | 75.82% |
| Honey bee toxicity | - | 0.8579 | 85.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8666 | 86.66% |
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% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 99.25% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 98.76% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.61% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.68% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.42% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.53% | 97.64% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 96.47% | 96.67% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.35% | 97.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.01% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.98% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.00% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.92% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.84% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.26% | 90.20% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.83% | 95.89% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.61% | 98.24% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 91.33% | 96.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.15% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.76% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.29% | 93.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.20% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.37% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.11% | 97.64% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.91% | 95.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.85% | 90.17% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 87.37% | 97.43% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 87.21% | 98.94% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 86.56% | 90.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.85% | 82.69% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 85.72% | 83.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.41% | 97.14% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 85.31% | 97.79% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 85.26% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.83% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.16% | 99.35% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.95% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.63% | 82.38% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 83.48% | 93.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.41% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.75% | 85.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.21% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.10% | 95.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 81.25% | 98.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.45% | 96.00% |
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 | 162907003 |
| LOTUS | LTS0179554 |
| wikiData | Q105293007 |