H-DL-Pyr-DL-Gln-DL-Asp-DL-Tyr(SO3H)-DL-xiThr-Gly-DL-Ala-DL-His-DL-Phe-DL-Asp-DL-Phe-NH2
| Internal ID | 6764301e-a50d-4f58-8a0a-85e553a54716 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 3-[[5-amino-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-[[1-[[1-[[2-[[1-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H75N15O22S/c1-30(52(85)70-42(24-35-27-63-29-65-35)56(89)71-40(22-33-11-7-4-8-12-33)55(88)74-43(25-48(80)81)57(90)69-39(51(62)84)21-32-9-5-3-6-10-32)66-47(79)28-64-60(93)50(31(2)76)75-59(92)41(23-34-13-15-36(16-14-34)97-98(94,95)96)72-58(91)44(26-49(82)83)73-54(87)38(17-19-45(61)77)68-53(86)37-18-20-46(78)67-37/h3-16,27,29-31,37-44,50,76H,17-26,28H2,1-2H3,(H2,61,77)(H2,62,84)(H,63,65)(H,64,93)(H,66,79)(H,67,78)(H,68,86)(H,69,90)(H,70,85)(H,71,89)(H,72,91)(H,73,87)(H,74,88)(H,75,92)(H,80,81)(H,82,83)(H,94,95,96) |
| InChI Key | DAWFXPOSVKWDMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H75N15O22S |
| Molecular Weight | 1390.40 g/mol |
| Exact Mass | 1389.49318025 g/mol |
| Topological Polar Surface Area (TPSA) | 602.00 Ų |
| XlogP | -4.30 |
| Atomic LogP (AlogP) | -6.28 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 39 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5360 | 53.60% |
| Caco-2 | - | 0.8673 | 86.73% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4733 | 47.33% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8145 | 81.45% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9444 | 94.44% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8442 | 84.42% |
| CYP3A4 substrate | + | 0.7334 | 73.34% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.8224 | 82.24% |
| CYP2C9 inhibition | - | 0.7663 | 76.63% |
| CYP2C19 inhibition | - | 0.7358 | 73.58% |
| CYP2D6 inhibition | - | 0.8400 | 84.00% |
| CYP1A2 inhibition | - | 0.8020 | 80.20% |
| CYP2C8 inhibition | + | 0.7597 | 75.97% |
| CYP inhibitory promiscuity | - | 0.7596 | 75.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6005 | 60.05% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7736 | 77.36% |
| Skin corrosion | - | 0.9155 | 91.55% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6972 | 69.72% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5789 | 57.89% |
| skin sensitisation | - | 0.8463 | 84.63% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8719 | 87.19% |
| Acute Oral Toxicity (c) | III | 0.5766 | 57.66% |
| Estrogen receptor binding | + | 0.5624 | 56.24% |
| Androgen receptor binding | + | 0.7327 | 73.27% |
| Thyroid receptor binding | + | 0.7512 | 75.12% |
| Glucocorticoid receptor binding | + | 0.7894 | 78.94% |
| Aromatase binding | + | 0.7678 | 76.78% |
| PPAR gamma | + | 0.7056 | 70.56% |
| Honey bee toxicity | - | 0.7026 | 70.26% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.3821 | 38.21% |
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 | 99.94% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.46% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.43% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.36% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.17% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.30% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.10% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.77% | 89.63% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 96.75% | 95.52% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.74% | 97.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.15% | 88.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.78% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.40% | 95.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.23% | 90.08% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.79% | 98.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.78% | 94.66% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.46% | 82.69% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.38% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.93% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.71% | 93.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.68% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.11% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.95% | 91.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.02% | 99.23% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 90.94% | 98.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.77% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.65% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.61% | 97.14% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 90.49% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 90.12% | 96.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.31% | 95.89% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 89.13% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.26% | 93.03% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.88% | 85.31% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.74% | 100.00% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 86.42% | 82.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 86.28% | 96.25% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.05% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.34% | 97.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.33% | 88.56% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.34% | 96.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.33% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.70% | 98.05% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.21% | 89.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.16% | 95.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.67% | 92.67% |
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compound!
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| PubChem | 163037538 |
| LOTUS | LTS0161772 |
| wikiData | Q104974040 |