Trichovirin II 6b
| Internal ID | 4809f65a-d56b-4a47-933f-132396167bdd |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C82H144N20O21/c1-27-80(24,99-64(113)53(39-45(8)9)89-60(109)47(12)87-57(107)40-85-67(116)75(14,15)94-48(13)104)71(120)92-51(33-35-56(84)106)62(111)98-81(25,28-2)72(121)93-59(46(10)11)66(115)97-76(16,17)68(117)86-41-58(108)95-82(26,29-3)73(122)101-79(22,23)74(123)102-36-30-31-54(102)65(114)90-52(38-44(6)7)63(112)96-78(20,21)70(119)100-77(18,19)69(118)91-50(32-34-55(83)105)61(110)88-49(42-103)37-43(4)5/h43-47,49-54,59,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,110)(H,89,109)(H,90,114)(H,91,118)(H,92,120)(H,93,121)(H,94,104)(H,95,108)(H,96,112)(H,97,115)(H,98,111)(H,99,113)(H,100,119)(H,101,122) |
| InChI Key | VPLQVLFBQHCOHF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C82H144N20O21 |
| Molecular Weight | 1746.10 g/mol |
| Exact Mass | 1745.08149168 g/mol |
| Topological Polar Surface Area (TPSA) | 621.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -2.71 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 51 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8495 | 84.95% |
| Caco-2 | - | 0.8584 | 85.84% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6420 | 64.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8391 | 83.91% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9556 | 95.56% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8663 | 86.63% |
| CYP3A4 substrate | + | 0.7411 | 74.11% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.6717 | 67.17% |
| CYP2C9 inhibition | - | 0.8930 | 89.30% |
| CYP2C19 inhibition | - | 0.7785 | 77.85% |
| CYP2D6 inhibition | - | 0.8905 | 89.05% |
| CYP1A2 inhibition | - | 0.9260 | 92.60% |
| CYP2C8 inhibition | + | 0.6717 | 67.17% |
| CYP inhibitory promiscuity | - | 0.9759 | 97.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6172 | 61.72% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7867 | 78.67% |
| Skin corrosion | - | 0.8821 | 88.21% |
| Ames mutagenesis | - | 0.6678 | 66.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6868 | 68.68% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | - | 0.8896 | 88.96% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6958 | 69.58% |
| Acute Oral Toxicity (c) | III | 0.6602 | 66.02% |
| Estrogen receptor binding | - | 0.5154 | 51.54% |
| Androgen receptor binding | + | 0.7603 | 76.03% |
| Thyroid receptor binding | + | 0.7313 | 73.13% |
| Glucocorticoid receptor binding | + | 0.8098 | 80.98% |
| Aromatase binding | + | 0.7971 | 79.71% |
| PPAR gamma | + | 0.7924 | 79.24% |
| Honey bee toxicity | - | 0.7368 | 73.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5224 | 52.24% |
| Fish aquatic toxicity | - | 0.4793 | 47.93% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.87% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.74% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.55% | 96.61% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 99.17% | 98.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.85% | 98.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.84% | 95.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.20% | 99.35% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.81% | 89.63% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 97.75% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.67% | 92.38% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 97.60% | 99.77% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.58% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.21% | 97.25% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.90% | 98.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.34% | 98.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.29% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.94% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 95.77% | 96.03% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 95.70% | 97.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.68% | 95.38% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.65% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.54% | 96.47% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.49% | 98.24% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 95.03% | 86.67% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.87% | 98.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.79% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.42% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.36% | 82.69% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 94.31% | 94.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 94.18% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.10% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.02% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.79% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.72% | 97.14% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.36% | 96.28% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 93.13% | 83.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.85% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.52% | 97.64% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.38% | 95.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 92.18% | 97.47% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.86% | 97.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.82% | 93.10% |
| CHEMBL4801 | P29466 | Caspase-1 | 91.10% | 96.85% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 91.09% | 97.50% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 90.45% | 98.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.35% | 83.10% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 90.22% | 87.16% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 89.79% | 88.42% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 89.65% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.53% | 100.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 89.25% | 93.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.02% | 96.90% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.88% | 91.11% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.74% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.82% | 94.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.61% | 95.36% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.35% | 97.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.21% | 91.81% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.21% | 93.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 86.95% | 96.31% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 86.87% | 92.12% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.85% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.37% | 90.71% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 86.08% | 95.27% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 86.04% | 98.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.41% | 94.45% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 85.25% | 94.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.17% | 99.17% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.96% | 96.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.95% | 98.75% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.92% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.75% | 96.00% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 84.30% | 92.80% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.12% | 95.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.83% | 96.25% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.38% | 96.67% |
| CHEMBL3691 | Q13822 | Autotaxin | 83.23% | 96.39% |
| CHEMBL3468 | P55210 | Caspase-7 | 82.89% | 95.68% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.88% | 97.21% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.59% | 98.46% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 82.58% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.57% | 82.38% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.38% | 89.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.17% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.10% | 95.89% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 81.59% | 81.29% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.49% | 88.81% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.42% | 97.06% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.17% | 95.83% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.72% | 99.00% |
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 | 139584497 |
| LOTUS | LTS0164176 |
| wikiData | Q77370416 |