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]propanoylamino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
| Internal ID | 2f1446d3-8775-4840-9820-5b9abb50cace |
| Taxonomy | Organic Polymers > Polypeptides |
| 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]propanoylamino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C95H166N24O24/c1-32-33-34-35-36-37-38-39-40-45-62(120)51(4)73(131)119-47-42-44-61(119)72(130)114-93(26,27)82(141)117-95(30,31)84(143)118-94(28,29)83(142)116-90(20,21)77(136)105-53(6)65(123)101-55(8)67(125)113-89(18,19)80(139)108-60(48-50(2)3)71(129)103-57(10)69(127)111-87(14,15)76(135)104-52(5)64(122)100-54(7)66(124)112-88(16,17)79(138)107-59(43-41-46-98-85(96)97)70(128)102-56(9)68(126)110-86(12,13)75(134)99-49-63(121)109-92(24,25)81(140)115-91(22,23)78(137)106-58(11)74(132)133/h50-61H,32-49H2,1-31H3,(H,99,134)(H,100,122)(H,101,123)(H,102,128)(H,103,129)(H,104,135)(H,105,136)(H,106,137)(H,107,138)(H,108,139)(H,109,121)(H,110,126)(H,111,127)(H,112,124)(H,113,125)(H,114,130)(H,115,140)(H,116,142)(H,117,141)(H,118,143)(H,132,133)(H4,96,97,98) |
| InChI Key | CXJDJLDEBDFQFX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C95H166N24O24 |
| Molecular Weight | 2028.50 g/mol |
| Exact Mass | 2028.25403709 g/mol |
| Topological Polar Surface Area (TPSA) | 719.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | -1.94 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 24 |
| Rotatable Bonds | 59 |
| There are no found synonyms. |
![2D Structure of 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]propanoylamino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/45410e10-86c1-11ee-8399-c5a3d380b462.jpg "2D Structure of 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]propanoylamino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7701 | 77.01% |
| Caco-2 | - | 0.8574 | 85.74% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5590 | 55.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8630 | 86.30% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9378 | 93.78% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8782 | 87.82% |
| CYP3A4 substrate | + | 0.7153 | 71.53% |
| 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 | + | 0.6491 | 64.91% |
| 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 | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6987 | 69.87% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8418 | 84.18% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8797 | 87.97% |
| Acute Oral Toxicity (c) | III | 0.6205 | 62.05% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.7475 | 74.75% |
| Thyroid receptor binding | + | 0.7289 | 72.89% |
| Glucocorticoid receptor binding | + | 0.7999 | 79.99% |
| Aromatase binding | + | 0.7941 | 79.41% |
| PPAR gamma | + | 0.7755 | 77.55% |
| Honey bee toxicity | - | 0.7644 | 76.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6889 | 68.89% |
| 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 | 99.98% | 89.63% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.83% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.80% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.65% | 96.61% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.43% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 99.15% | 93.56% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 99.04% | 98.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 98.69% | 91.81% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.66% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 98.56% | 96.47% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 98.12% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 98.00% | 98.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.95% | 90.17% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 97.80% | 87.16% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 97.39% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 97.20% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.06% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.04% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.85% | 97.29% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.79% | 98.10% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 96.64% | 99.77% |
| CHEMBL240 | Q12809 | HERG | 96.39% | 89.76% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 96.32% | 83.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 96.31% | 85.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.53% | 97.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.42% | 96.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.35% | 91.19% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.26% | 90.24% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 95.18% | 95.52% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.13% | 99.35% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.05% | 94.45% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 94.45% | 96.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.30% | 97.25% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.12% | 96.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.05% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.73% | 95.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.64% | 82.38% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 93.39% | 96.33% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 93.24% | 96.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.61% | 97.64% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 92.05% | 98.89% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 92.02% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.68% | 90.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.54% | 94.66% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 90.32% | 97.09% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.26% | 96.67% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 90.19% | 97.78% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 89.97% | 95.20% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 89.96% | 97.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.96% | 97.23% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.82% | 95.00% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 89.54% | 82.05% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 89.49% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.35% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.92% | 96.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 88.82% | 96.28% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 88.66% | 92.38% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.47% | 92.12% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 88.42% | 94.01% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.40% | 83.82% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.99% | 95.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.75% | 92.08% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 87.51% | 99.23% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 87.51% | 81.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.50% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.10% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.09% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.77% | 97.14% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 86.14% | 95.27% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.94% | 90.24% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 85.93% | 93.90% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.88% | 91.03% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 85.88% | 96.73% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 85.58% | 98.57% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.41% | 97.64% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 85.30% | 98.77% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.25% | 98.05% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 85.04% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.95% | 96.38% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.93% | 97.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.11% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.94% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.84% | 91.11% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 83.52% | 94.05% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.14% | 96.85% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 82.72% | 93.33% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 82.66% | 98.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.54% | 97.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.38% | 92.32% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.95% | 92.50% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.91% | 99.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.72% | 86.00% |
| CHEMBL3234 | P08631 | Tyrosine-protein kinase HCK | 81.63% | 88.89% |
| CHEMBL5500 | Q92831 | Histone acetyltransferase PCAF | 81.16% | 91.96% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.90% | 98.03% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.88% | 82.86% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.59% | 93.03% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.15% | 95.88% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.10% | 88.81% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.06% | 98.46% |
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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| PubChem | 139584413 |
| LOTUS | LTS0097235 |
| wikiData | Q104971882 |