Ac-DL-Phe-DL-Ser-DL-xiThr(1)-DL-Tyr-DL-Lys(2)-DL-Tyr-DL-Pro-DL-Ser-DL-Asp(1)-DL-Phe-DL-Glu(OMe)-DL-Asp(2)-DL-Tyr-OH
| Internal ID | dc5403f6-6b39-48fb-a491-16c6d50e9760 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[[37-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-benzyl-30-(hydroxymethyl)-21,40-bis[(4-hydroxyphenyl)methyl]-7-(3-methoxy-3-oxopropyl)-36-methyl-2,5,8,12,19,22,28,31,34,38,41-undecaoxo-35-oxa-3,6,9,13,20,23,29,32,39,42-decazatricyclo[16.14.10.023,27]dotetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C82H100N14O25/c1-44-69(95-78(114)64(43-98)93-72(108)56(84-45(2)99)35-46-13-6-4-7-14-46)80(116)90-58(37-48-19-25-51(100)26-20-48)74(110)85-54-17-10-11-33-83-66(103)40-59(75(111)92-62(82(118)119)39-50-23-29-53(102)30-24-50)88-71(107)55(31-32-67(104)120-3)86-73(109)57(36-47-15-8-5-9-16-47)87-76(112)60(41-68(105)121-44)89-77(113)63(42-97)94-79(115)65-18-12-34-96(65)81(117)61(91-70(54)106)38-49-21-27-52(101)28-22-49/h4-9,13-16,19-30,44,54-65,69,97-98,100-102H,10-12,17-18,31-43H2,1-3H3,(H,83,103)(H,84,99)(H,85,110)(H,86,109)(H,87,112)(H,88,107)(H,89,113)(H,90,116)(H,91,106)(H,92,111)(H,93,108)(H,94,115)(H,95,114)(H,118,119) |
| InChI Key | QDZJROXCJYRFCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C82H100N14O25 |
| Molecular Weight | 1681.70 g/mol |
| Exact Mass | 1680.69840473 g/mol |
| Topological Polar Surface Area (TPSA) | 590.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | -3.81 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6453 | 64.53% |
| Caco-2 | - | 0.8617 | 86.17% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.3634 | 36.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8046 | 80.46% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9513 | 95.13% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8635 | 86.35% |
| CYP3A4 substrate | + | 0.7519 | 75.19% |
| CYP2C9 substrate | - | 0.6109 | 61.09% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.7743 | 77.43% |
| CYP2C9 inhibition | - | 0.8949 | 89.49% |
| CYP2C19 inhibition | - | 0.9240 | 92.40% |
| CYP2D6 inhibition | - | 0.8029 | 80.29% |
| CYP1A2 inhibition | - | 0.9517 | 95.17% |
| CYP2C8 inhibition | + | 0.8271 | 82.71% |
| CYP inhibitory promiscuity | - | 0.8692 | 86.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7895 | 78.95% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7178 | 71.78% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5222 | 52.22% |
| skin sensitisation | - | 0.8961 | 89.61% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6997 | 69.97% |
| Acute Oral Toxicity (c) | III | 0.5952 | 59.52% |
| Estrogen receptor binding | + | 0.5652 | 56.52% |
| Androgen receptor binding | + | 0.7098 | 70.98% |
| Thyroid receptor binding | + | 0.7343 | 73.43% |
| Glucocorticoid receptor binding | + | 0.7927 | 79.27% |
| Aromatase binding | + | 0.7516 | 75.16% |
| PPAR gamma | + | 0.7667 | 76.67% |
| Honey bee toxicity | - | 0.6556 | 65.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8544 | 85.44% |
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 | 99.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.36% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.17% | 97.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.11% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 98.06% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 97.82% | 95.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.88% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.51% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.26% | 90.20% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.21% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.73% | 95.89% |
| CHEMBL1801 | P00747 | Plasminogen | 94.51% | 92.44% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.34% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.86% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.53% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.35% | 92.97% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.15% | 93.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.10% | 82.38% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 92.11% | 95.83% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.59% | 90.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.42% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.93% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.40% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.29% | 94.23% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 88.93% | 97.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.50% | 91.19% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.46% | 92.67% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.46% | 92.12% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 88.08% | 99.52% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 88.00% | 97.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.44% | 89.00% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 87.11% | 97.79% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.88% | 91.81% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 84.80% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.39% | 86.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.33% | 93.10% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 84.12% | 96.11% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.91% | 96.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.50% | 93.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.76% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.17% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.50% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.94% | 88.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.68% | 98.75% |
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.
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| There are no matching plants. |
| PubChem | 163062662 |
| LOTUS | LTS0162887 |
| wikiData | Q104195720 |