Ac-DL-Phe-DL-Ser-DL-xiThr-DL-Tyr-DL-Lys(1)-DL-Tyr-DL-Pro-DL-Ser-DL-Asp-DL-Phe-DL-Glu(OMe)(OMe)-DL-Asp(1)-DL-Tyr-OH
| Internal ID | 15c65c7a-2324-4a34-9ba2-f8a90d85a0d7 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[[6-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-benzyl-23-(carboxymethyl)-26-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-17-(3-methoxy-3-oxopropyl)-2,5,12,16,19,22,25,28-octaoxo-1,4,11,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C82H102N14O26/c1-44(99)69(95-78(116)64(43-98)93-72(110)56(84-45(2)100)35-46-13-6-4-7-14-46)80(118)90-58(37-48-19-25-51(101)26-20-48)74(112)85-54-17-10-11-33-83-66(104)40-59(75(113)92-62(82(120)121)39-50-23-29-53(103)30-24-50)88-71(109)55(31-32-68(107)122-3)86-73(111)57(36-47-15-8-5-9-16-47)87-76(114)60(41-67(105)106)89-77(115)63(42-97)94-79(117)65-18-12-34-96(65)81(119)61(91-70(54)108)38-49-21-27-52(102)28-22-49/h4-9,13-16,19-30,44,54-65,69,97-99,101-103H,10-12,17-18,31-43H2,1-3H3,(H,83,104)(H,84,100)(H,85,112)(H,86,111)(H,87,114)(H,88,109)(H,89,115)(H,90,118)(H,91,108)(H,92,113)(H,93,110)(H,94,117)(H,95,116)(H,105,106)(H,120,121) |
| InChI Key | SHWUZQNDUBCUPN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C82H102N14O26 |
| Molecular Weight | 1699.80 g/mol |
| Exact Mass | 1698.70896941 g/mol |
| Topological Polar Surface Area (TPSA) | 621.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -4.29 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5703 | 57.03% |
| Caco-2 | - | 0.8611 | 86.11% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5030 | 50.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8270 | 82.70% |
| OATP1B3 inhibitior | + | 0.9209 | 92.09% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9583 | 95.83% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8713 | 87.13% |
| CYP3A4 substrate | + | 0.7531 | 75.31% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8322 | 83.22% |
| CYP3A4 inhibition | - | 0.8550 | 85.50% |
| CYP2C9 inhibition | - | 0.8910 | 89.10% |
| CYP2C19 inhibition | - | 0.9189 | 91.89% |
| CYP2D6 inhibition | - | 0.8216 | 82.16% |
| CYP1A2 inhibition | - | 0.9454 | 94.54% |
| CYP2C8 inhibition | + | 0.8024 | 80.24% |
| CYP inhibitory promiscuity | - | 0.8628 | 86.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7293 | 72.93% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6185 | 61.85% |
| skin sensitisation | - | 0.9017 | 90.17% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.8300 | 83.00% |
| Acute Oral Toxicity (c) | III | 0.6081 | 60.81% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6974 | 69.74% |
| Thyroid receptor binding | + | 0.7675 | 76.75% |
| Glucocorticoid receptor binding | + | 0.8201 | 82.01% |
| Aromatase binding | + | 0.7756 | 77.56% |
| PPAR gamma | + | 0.7675 | 76.75% |
| Honey bee toxicity | - | 0.6706 | 67.06% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8473 | 84.73% |
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 | 99.99% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.56% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.08% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 98.44% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 98.18% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.16% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.00% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.70% | 90.08% |
| CHEMBL1801 | P00747 | Plasminogen | 97.65% | 92.44% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 97.63% | 97.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.29% | 92.97% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.28% | 96.61% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.21% | 90.20% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 96.04% | 92.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.03% | 82.38% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.54% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.84% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.04% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.45% | 83.82% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.94% | 94.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.69% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.21% | 95.50% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 90.32% | 96.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.25% | 91.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.42% | 88.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.29% | 95.83% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.90% | 90.17% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 88.79% | 96.11% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.11% | 95.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.71% | 88.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.52% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.44% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.31% | 93.03% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.15% | 92.12% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.46% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.17% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.12% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.58% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.41% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.93% | 94.62% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.47% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.11% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.03% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.74% | 94.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.61% | 99.35% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.31% | 90.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.16% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.96% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.84% | 90.71% |
| CHEMBL4801 | P29466 | Caspase-1 | 81.64% | 96.85% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.49% | 89.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.94% | 96.03% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.57% | 91.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.22% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.02% | 89.50% |
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 | 163062659 |
| LOTUS | LTS0102080 |
| wikiData | Q104197315 |