H-DL-Asn-Gly-DL-Leu-DL-Tyr-DL-Pro-DL-xiThr-DL-Leu-OH
| Internal ID | 56225d4b-116a-454a-9d7d-b1e36ecb241c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[[1-[2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid |
| SMILES (Canonical) | CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)N |
| SMILES (Isomeric) | CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)N |
| InChI | InChI=1S/C36H56N8O11/c1-18(2)13-24(40-29(48)17-39-31(49)23(37)16-28(38)47)32(50)41-25(15-21-8-10-22(46)11-9-21)35(53)44-12-6-7-27(44)33(51)43-30(20(5)45)34(52)42-26(36(54)55)14-19(3)4/h8-11,18-20,23-27,30,45-46H,6-7,12-17,37H2,1-5H3,(H2,38,47)(H,39,49)(H,40,48)(H,41,50)(H,42,52)(H,43,51)(H,54,55) |
| InChI Key | SVCGBGNBENNURF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56N8O11 |
| Molecular Weight | 776.90 g/mol |
| Exact Mass | 776.40685463 g/mol |
| Topological Polar Surface Area (TPSA) | 313.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -2.26 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6834 | 68.34% |
| Caco-2 | - | 0.8739 | 87.39% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5635 | 56.35% |
| OATP2B1 inhibitior | + | 0.5622 | 56.22% |
| OATP1B1 inhibitior | + | 0.8770 | 87.70% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9119 | 91.19% |
| P-glycoprotein inhibitior | + | 0.7386 | 73.86% |
| P-glycoprotein substrate | + | 0.7693 | 76.93% |
| CYP3A4 substrate | + | 0.6958 | 69.58% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.7959 | 79.59% |
| CYP3A4 inhibition | - | 0.9409 | 94.09% |
| CYP2C9 inhibition | - | 0.9348 | 93.48% |
| CYP2C19 inhibition | - | 0.8718 | 87.18% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.9366 | 93.66% |
| CYP2C8 inhibition | + | 0.5530 | 55.30% |
| CYP inhibitory promiscuity | - | 0.9443 | 94.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6430 | 64.30% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9124 | 91.24% |
| Skin irritation | - | 0.7827 | 78.27% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4180 | 41.80% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8904 | 89.04% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7770 | 77.70% |
| Acute Oral Toxicity (c) | III | 0.4788 | 47.88% |
| Estrogen receptor binding | + | 0.8183 | 81.83% |
| Androgen receptor binding | + | 0.6349 | 63.49% |
| Thyroid receptor binding | + | 0.5199 | 51.99% |
| Glucocorticoid receptor binding | + | 0.5382 | 53.82% |
| Aromatase binding | + | 0.6405 | 64.05% |
| PPAR gamma | + | 0.7291 | 72.91% |
| Honey bee toxicity | - | 0.8350 | 83.50% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7092 | 70.92% |
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 | 99.96% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.69% | 93.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.17% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.06% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.18% | 96.61% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.84% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.75% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.30% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.68% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.63% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.96% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.88% | 89.63% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.81% | 96.67% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.77% | 96.67% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.48% | 98.10% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 93.06% | 95.52% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.96% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.81% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.63% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.58% | 90.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.48% | 96.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.38% | 83.82% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 91.93% | 92.80% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 91.84% | 98.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.22% | 97.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.18% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.24% | 97.14% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 90.14% | 83.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.93% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.52% | 82.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.49% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.26% | 99.17% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 89.11% | 98.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.52% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.43% | 95.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.26% | 92.29% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 87.66% | 98.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.55% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.30% | 94.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.85% | 85.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.77% | 97.64% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.10% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.92% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.86% | 96.95% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.53% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.65% | 89.33% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.56% | 82.86% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.80% | 95.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.27% | 93.33% |
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.
| Phytolacca americana |
| PubChem | 163001950 |
| LOTUS | LTS0105548 |
| wikiData | Q105261803 |