H-Gly-DL-Leu-DL-Arg-DL-Arg-DL-Leu-DL-Phe-DL-Ala-DL-Asp-DL-Gln-DL-Leu-DL-Val-Gly-DL-Arg-DL-Arg-DL-Asn-DL-xiIle-al
| Internal ID | 7c9f6e7a-b762-467a-bd5d-f1e07b2d6ba3 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 3-[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-4-[[5-amino-1-[[1-[[1-[[2-[[1-[[1-[[4-amino-1-[(3-methyl-1-oxopentan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C82H142N30O20/c1-12-45(10)59(40-113)111-75(129)57(36-61(85)115)110-70(124)51(25-19-31-97-82(92)93)102-67(121)48(22-16-28-94-79(86)87)100-63(117)39-98-78(132)65(44(8)9)112-77(131)55(34-43(6)7)108-71(125)52(26-27-60(84)114)105-76(130)58(37-64(118)119)106-66(120)46(11)99-72(126)56(35-47-20-14-13-15-21-47)109-74(128)54(33-42(4)5)107-69(123)50(24-18-30-96-81(90)91)103-68(122)49(23-17-29-95-80(88)89)104-73(127)53(32-41(2)3)101-62(116)38-83/h13-15,20-21,40-46,48-59,65H,12,16-19,22-39,83H2,1-11H3,(H2,84,114)(H2,85,115)(H,98,132)(H,99,126)(H,100,117)(H,101,116)(H,102,121)(H,103,122)(H,104,127)(H,105,130)(H,106,120)(H,107,123)(H,108,125)(H,109,128)(H,110,124)(H,111,129)(H,112,131)(H,118,119)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97) |
| InChI Key | NLWVIEFILMVVQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C82H142N30O20 |
| Molecular Weight | 1868.20 g/mol |
| Exact Mass | 1867.10166704 g/mol |
| Topological Polar Surface Area (TPSA) | 851.00 Ų |
| XlogP | -6.70 |
| Atomic LogP (AlogP) | -8.18 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 31 |
| Rotatable Bonds | 65 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7877 | 78.77% |
| Caco-2 | - | 0.8597 | 85.97% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6799 | 67.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8386 | 83.86% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9643 | 96.43% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.9012 | 90.12% |
| CYP3A4 substrate | + | 0.7106 | 71.06% |
| CYP2C9 substrate | + | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.8102 | 81.02% |
| CYP3A4 inhibition | - | 0.7993 | 79.93% |
| CYP2C9 inhibition | - | 0.8075 | 80.75% |
| CYP2C19 inhibition | - | 0.7419 | 74.19% |
| CYP2D6 inhibition | - | 0.8658 | 86.58% |
| CYP1A2 inhibition | - | 0.8762 | 87.62% |
| CYP2C8 inhibition | + | 0.7018 | 70.18% |
| CYP inhibitory promiscuity | - | 0.9723 | 97.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6626 | 66.26% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7996 | 79.96% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7167 | 71.67% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8923 | 89.23% |
| Acute Oral Toxicity (c) | III | 0.6157 | 61.57% |
| Estrogen receptor binding | - | 0.5372 | 53.72% |
| Androgen receptor binding | + | 0.7244 | 72.44% |
| Thyroid receptor binding | + | 0.7688 | 76.88% |
| Glucocorticoid receptor binding | + | 0.8257 | 82.57% |
| Aromatase binding | + | 0.7978 | 79.78% |
| PPAR gamma | + | 0.7671 | 76.71% |
| Honey bee toxicity | - | 0.7330 | 73.30% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7131 | 71.31% |
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 | 99.93% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.64% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.46% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.16% | 97.23% |
| CHEMBL4801 | P29466 | Caspase-1 | 98.59% | 96.85% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.28% | 98.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 98.14% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 97.95% | 99.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.59% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 97.49% | 98.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.85% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.34% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.97% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.95% | 90.20% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.98% | 93.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 93.93% | 93.04% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 93.59% | 88.42% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.45% | 96.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.92% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.46% | 93.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.73% | 97.06% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.18% | 82.38% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.10% | 96.67% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 91.01% | 98.33% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.89% | 85.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.58% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.86% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.09% | 98.75% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.06% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.53% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.05% | 89.33% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 87.27% | 86.67% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.04% | 91.81% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.10% | 96.37% |
| CHEMBL3308 | P55212 | Caspase-6 | 85.68% | 97.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.34% | 89.50% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 85.34% | 98.89% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.22% | 97.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.11% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.77% | 100.00% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 83.58% | 95.20% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.53% | 93.67% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.23% | 98.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.13% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.74% | 96.90% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 82.61% | 95.52% |
| CHEMBL1981 | P06213 | Insulin receptor | 82.46% | 97.37% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.45% | 97.21% |
| CHEMBL5028 | O14672 | ADAM10 | 82.21% | 97.50% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 82.12% | 93.89% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.51% | 96.28% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 81.36% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.06% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.62% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.05% | 95.89% |
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 | 163062546 |
| LOTUS | LTS0227982 |
| wikiData | Q104172622 |