Trichovirin II 2a
| Internal ID | c2116d3d-5e47-4acf-a42b-2861ab1c230c |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]propanoylamino]-N-[1-[[1-[[1-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C79H138N20O21/c1-26-79(25,71(119)98-78(23,24)72(120)99-33-27-28-52(99)64(112)89-51(36-42(6)7)63(111)95-77(21,22)70(118)97-76(19,20)68(116)90-48(29-31-53(80)102)60(108)86-47(39-100)34-40(2)3)93-56(105)38-83-67(115)74(15,16)96-65(113)57(43(8)9)91-69(117)75(17,18)94-62(110)49(30-32-54(81)103)87-59(107)45(11)85-61(109)50(35-41(4)5)88-58(106)44(10)84-55(104)37-82-66(114)73(13,14)92-46(12)101/h40-45,47-52,57,100H,26-39H2,1-25H3,(H2,80,102)(H2,81,103)(H,82,114)(H,83,115)(H,84,104)(H,85,109)(H,86,108)(H,87,107)(H,88,106)(H,89,112)(H,90,116)(H,91,117)(H,92,101)(H,93,105)(H,94,110)(H,95,111)(H,96,113)(H,97,118)(H,98,119) |
| InChI Key | FRMSIDSPFCHFDF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C79H138N20O21 |
| Molecular Weight | 1704.10 g/mol |
| Exact Mass | 1703.03454149 g/mol |
| Topological Polar Surface Area (TPSA) | 621.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -3.88 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 49 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8495 | 84.95% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6420 | 64.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8414 | 84.14% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9497 | 94.97% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8704 | 87.04% |
| CYP3A4 substrate | + | 0.7394 | 73.94% |
| 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 | + | 0.6656 | 66.56% |
| 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 | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7867 | 78.67% |
| Skin corrosion | - | 0.8821 | 88.21% |
| Ames mutagenesis | - | 0.6578 | 65.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6957 | 69.57% |
| 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 | - | 0.6985 | 69.85% |
| Acute Oral Toxicity (c) | III | 0.6602 | 66.02% |
| Estrogen receptor binding | - | 0.5170 | 51.70% |
| Androgen receptor binding | + | 0.7592 | 75.92% |
| Thyroid receptor binding | + | 0.7146 | 71.46% |
| Glucocorticoid receptor binding | + | 0.8069 | 80.69% |
| Aromatase binding | + | 0.7936 | 79.36% |
| PPAR gamma | + | 0.7972 | 79.72% |
| Honey bee toxicity | - | 0.7391 | 73.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5076 | 50.76% |
| 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 | 99.84% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.76% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.62% | 96.61% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 99.13% | 98.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.88% | 98.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.68% | 89.63% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.62% | 95.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.21% | 99.35% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.80% | 92.38% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 97.77% | 99.77% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 97.69% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.58% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.94% | 97.25% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.34% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 96.13% | 96.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.07% | 98.05% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.04% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.03% | 98.10% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.76% | 95.38% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.65% | 94.66% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.62% | 98.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.54% | 96.47% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 95.54% | 97.43% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 95.40% | 98.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.12% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.75% | 95.71% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 94.50% | 86.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.39% | 97.09% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 94.16% | 83.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.06% | 82.69% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.02% | 97.29% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.93% | 96.67% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 93.80% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.79% | 100.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.63% | 96.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.62% | 97.14% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.78% | 97.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.73% | 97.64% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 92.66% | 97.47% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.47% | 93.10% |
| CHEMBL4801 | P29466 | Caspase-1 | 92.30% | 96.85% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.93% | 90.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.83% | 95.17% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 90.83% | 97.50% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 90.68% | 98.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 90.49% | 88.42% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 90.22% | 93.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 89.88% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.72% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.53% | 100.00% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 89.20% | 97.29% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.91% | 92.12% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.71% | 96.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.33% | 96.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.01% | 87.16% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.97% | 95.36% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.84% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.82% | 94.33% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 87.75% | 98.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.75% | 91.11% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.69% | 91.81% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.45% | 83.10% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 86.80% | 96.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.37% | 90.71% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.34% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.32% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.90% | 95.50% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 85.70% | 95.27% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 85.67% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.57% | 82.38% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 85.25% | 94.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.17% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.04% | 95.83% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.80% | 95.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.63% | 96.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.49% | 97.21% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 84.39% | 92.80% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 84.01% | 81.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.97% | 98.75% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.85% | 96.67% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.52% | 98.46% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.13% | 95.89% |
| CHEMBL3691 | Q13822 | Autotaxin | 81.52% | 96.39% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.07% | 89.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.97% | 89.33% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.43% | 94.01% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.09% | 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 | 139586390 |
| LOTUS | LTS0194936 |
| wikiData | Q77505458 |