Unk-DL-Pro-Aib-Aib-Aib-Aib-DL-Ala-DL-Ala-Aib-DL-Leu-DL-Ala-Aib-DL-Ala-DL-Ala-Aib-DL-Arg-Aib-Aib-Aib-Aib-Aib-DL-Ala-OH
| Internal ID | 1b684b79-10de-4d0e-b327-af4066bd8124 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[[2-methyl-2-[2-[2-[[2-methyl-2-[2-[[4-methyl-2-[[2-methyl-2-[2-[2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[1-(2-methyl-3-oxotetradecanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoylamino]propanoylamino]propanoyl]amino]pentanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoic acid |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)C(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)C(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)O |
| InChI | InChI=1S/C98H172N24O24/c1-35-36-37-38-39-40-41-42-43-48-63(123)53(4)72(132)122-50-45-47-62(122)71(131)114-93(23,24)80(141)118-97(31,32)84(145)119-94(25,26)81(142)115-90(17,18)75(136)106-55(6)65(125)103-57(8)67(127)112-89(15,16)78(139)109-61(51-52(2)3)69(129)104-58(9)68(128)110-87(11,12)74(135)105-54(5)64(124)102-56(7)66(126)111-88(13,14)77(138)108-60(46-44-49-101-86(99)100)70(130)113-92(21,22)79(140)117-96(29,30)83(144)121-98(33,34)85(146)120-95(27,28)82(143)116-91(19,20)76(137)107-59(10)73(133)134/h52-62H,35-51H2,1-34H3,(H,102,124)(H,103,125)(H,104,129)(H,105,135)(H,106,136)(H,107,137)(H,108,138)(H,109,139)(H,110,128)(H,111,126)(H,112,127)(H,113,130)(H,114,131)(H,115,142)(H,116,143)(H,117,140)(H,118,141)(H,119,145)(H,120,146)(H,121,144)(H,133,134)(H4,99,100,101) |
| InChI Key | NSPWXTOKHADAHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C98H172N24O24 |
| Molecular Weight | 2070.60 g/mol |
| Exact Mass | 2070.30098729 g/mol |
| Topological Polar Surface Area (TPSA) | 719.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | -0.77 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 24 |
| Rotatable Bonds | 59 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7701 | 77.01% |
| Caco-2 | - | 0.8573 | 85.73% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5590 | 55.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8723 | 87.23% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9291 | 92.91% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8845 | 88.45% |
| CYP3A4 substrate | + | 0.7066 | 70.66% |
| CYP2C9 substrate | + | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | - | 0.7873 | 78.73% |
| CYP2C9 inhibition | - | 0.8312 | 83.12% |
| CYP2C19 inhibition | - | 0.7483 | 74.83% |
| CYP2D6 inhibition | - | 0.8889 | 88.89% |
| CYP1A2 inhibition | - | 0.8516 | 85.16% |
| CYP2C8 inhibition | + | 0.5909 | 59.09% |
| CYP inhibitory promiscuity | - | 0.9729 | 97.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5851 | 58.51% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7711 | 77.11% |
| Skin corrosion | - | 0.9069 | 90.69% |
| Ames mutagenesis | - | 0.7737 | 77.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6945 | 69.45% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8418 | 84.18% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.9069 | 90.69% |
| Acute Oral Toxicity (c) | III | 0.6205 | 62.05% |
| Estrogen receptor binding | - | 0.5151 | 51.51% |
| Androgen receptor binding | + | 0.7443 | 74.43% |
| Thyroid receptor binding | + | 0.7288 | 72.88% |
| Glucocorticoid receptor binding | + | 0.7988 | 79.88% |
| Aromatase binding | + | 0.7951 | 79.51% |
| PPAR gamma | + | 0.7759 | 77.59% |
| Honey bee toxicity | - | 0.7930 | 79.30% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6689 | 66.89% |
| Fish aquatic toxicity | + | 0.7245 | 72.45% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.96% | 89.63% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.78% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.76% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.70% | 95.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.45% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 99.41% | 93.56% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 99.15% | 98.94% |
| CHEMBL240 | Q12809 | HERG | 98.94% | 89.76% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 98.68% | 91.81% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.59% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 98.45% | 96.47% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 98.40% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 98.21% | 100.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 97.88% | 87.16% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.79% | 90.17% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 97.54% | 98.24% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 97.11% | 85.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 97.09% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.79% | 92.86% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 96.70% | 99.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.62% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.38% | 97.29% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 96.04% | 83.14% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.95% | 96.67% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.91% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.70% | 97.25% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 95.42% | 96.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.06% | 91.19% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 94.86% | 90.24% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.66% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.05% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.81% | 97.09% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 93.53% | 96.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 93.05% | 95.52% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.04% | 96.31% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 92.34% | 98.33% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 92.01% | 96.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.89% | 99.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.64% | 90.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.30% | 95.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.76% | 97.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.75% | 82.38% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 90.45% | 98.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.89% | 94.66% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.78% | 97.64% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 89.76% | 97.09% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 89.49% | 94.01% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 89.45% | 97.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.43% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.24% | 93.00% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 89.09% | 82.05% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 89.06% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.86% | 96.90% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 88.45% | 97.78% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 88.35% | 81.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.33% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.30% | 95.50% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 88.12% | 100.00% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 87.89% | 95.20% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.75% | 92.08% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 87.42% | 95.34% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 87.16% | 99.23% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 87.07% | 93.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.05% | 95.89% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 86.85% | 95.27% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.56% | 97.14% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 86.53% | 92.38% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 86.49% | 92.12% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.43% | 96.38% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.41% | 97.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.21% | 96.00% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 85.96% | 98.77% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 85.74% | 96.28% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.66% | 97.47% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 85.35% | 93.33% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 85.31% | 98.57% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.16% | 90.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.02% | 91.03% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 84.58% | 97.43% |
| CHEMBL4801 | P29466 | Caspase-1 | 84.04% | 96.85% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.93% | 97.64% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.78% | 92.32% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.78% | 98.46% |
| CHEMBL5028 | O14672 | ADAM10 | 83.68% | 97.50% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.49% | 86.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.18% | 92.50% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.70% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.68% | 91.11% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 82.67% | 94.05% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.57% | 96.67% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.38% | 99.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 81.37% | 98.00% |
| CHEMBL5500 | Q92831 | Histone acetyltransferase PCAF | 81.30% | 91.96% |
| CHEMBL234 | P35462 | Dopamine D3 receptor | 81.14% | 90.48% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 80.39% | 96.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.02% | 99.23% |
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 | 139588037 |
| LOTUS | LTS0009078 |
| wikiData | Q105185196 |