Trichovirin II 3b
| Internal ID | 6ab4e4fa-b2df-4b1f-93ab-ae9984f76f3f |
| 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]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]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) | CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(C)(CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C |
| SMILES (Isomeric) | CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(C)(CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C |
| InChI | InChI=1S/C80H140N20O21/c1-27-79(25,95-61(111)51(38-44(7)8)87-57(107)45(9)85-55(105)39-83-63(113)72(11,12)91-46(10)102)69(119)90-49(32-34-54(82)104)59(109)94-80(26,28-2)70(120)99-77(21,22)68(118)96-73(13,14)64(114)84-40-56(106)92-75(17,18)66(116)98-78(23,24)71(121)100-35-29-30-52(100)62(112)88-50(37-43(5)6)60(110)93-76(19,20)67(117)97-74(15,16)65(115)89-48(31-33-53(81)103)58(108)86-47(41-101)36-42(3)4/h42-45,47-52,101H,27-41H2,1-26H3,(H2,81,103)(H2,82,104)(H,83,113)(H,84,114)(H,85,105)(H,86,108)(H,87,107)(H,88,112)(H,89,115)(H,90,119)(H,91,102)(H,92,106)(H,93,110)(H,94,109)(H,95,111)(H,96,118)(H,97,117)(H,98,116)(H,99,120) |
| InChI Key | QPSKNIUNCSZDMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C80H140N20O21 |
| Molecular Weight | 1718.10 g/mol |
| Exact Mass | 1717.05019156 g/mol |
| Topological Polar Surface Area (TPSA) | 621.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -3.35 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 49 |
| RefChem:191330 |
| 2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxyethylidene)amino)-2-methylpropylidene)amino)ethylidene)amino)propylidene)amino)-4-methylpentylidene)amino)-2-methylbutylidene)amino)-N-(1-((1-((1-((((1-((1-(2-((1-((1-((1-((1-((1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl)-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl)-1-methylethyl)-C-hydroxycarbonimidoyl)-1-methylethyl)-C-hydroxycarbonimidoyl)-3-methylbutyl)-C-hydroxycarbonimidoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl)-1-methylethyl)-C-hydroxycarbonimidoyl)methyl)-C-hydroxycarbonimidoyl)-1-methylethyl)-C-hydroxycarbonimidoyl)-1-methylethyl)-C-hydroxycarbonimidoyl)-1-methylpropyl)pentanediimidate |
| 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)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)acetyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-4-methylpentanoyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide |
| 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]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide |
| 2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylpropyl)pentanediimidate |
| CHEBI:213750 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7878 | 78.78% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6588 | 65.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8509 | 85.09% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9568 | 95.68% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8638 | 86.38% |
| CYP3A4 substrate | + | 0.7358 | 73.58% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.6096 | 60.96% |
| CYP2C9 inhibition | - | 0.8953 | 89.53% |
| CYP2C19 inhibition | - | 0.7752 | 77.52% |
| CYP2D6 inhibition | - | 0.8874 | 88.74% |
| CYP1A2 inhibition | - | 0.8923 | 89.23% |
| CYP2C8 inhibition | + | 0.6174 | 61.74% |
| CYP inhibitory promiscuity | - | 0.9687 | 96.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6171 | 61.71% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7851 | 78.51% |
| Skin corrosion | - | 0.8809 | 88.09% |
| Ames mutagenesis | - | 0.6678 | 66.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6813 | 68.13% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5032 | 50.32% |
| skin sensitisation | - | 0.8834 | 88.34% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7379 | 73.79% |
| Acute Oral Toxicity (c) | III | 0.6629 | 66.29% |
| Estrogen receptor binding | - | 0.5105 | 51.05% |
| Androgen receptor binding | + | 0.7599 | 75.99% |
| Thyroid receptor binding | + | 0.7178 | 71.78% |
| Glucocorticoid receptor binding | + | 0.7956 | 79.56% |
| Aromatase binding | + | 0.7822 | 78.22% |
| PPAR gamma | + | 0.7782 | 77.82% |
| Honey bee toxicity | - | 0.7505 | 75.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5124 | 51.24% |
| Fish aquatic toxicity | - | 0.6399 | 63.99% |
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 | 99.62% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.61% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.33% | 96.61% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.11% | 95.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.62% | 98.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.57% | 98.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.38% | 89.63% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.20% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 98.08% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.26% | 93.56% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 97.25% | 99.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.42% | 97.25% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.12% | 98.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.04% | 98.10% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.91% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.86% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.85% | 82.69% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.76% | 100.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 95.57% | 92.38% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.52% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.35% | 95.38% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 95.15% | 96.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.09% | 91.19% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.72% | 97.64% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.64% | 96.47% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 93.93% | 98.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.91% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.79% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.78% | 95.71% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.76% | 96.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.50% | 97.29% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.45% | 96.28% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 92.92% | 86.67% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 92.79% | 97.47% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 92.65% | 83.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.42% | 93.10% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 92.36% | 97.43% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.26% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.75% | 94.66% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.65% | 83.10% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.51% | 94.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.39% | 91.81% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.26% | 97.64% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.30% | 97.23% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 89.79% | 97.50% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 89.59% | 98.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.53% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.16% | 95.36% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 89.13% | 87.16% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.86% | 92.12% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.39% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.20% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.76% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.43% | 96.90% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.31% | 97.50% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 86.78% | 93.33% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 86.56% | 95.27% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 86.39% | 88.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.04% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.98% | 95.17% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 85.92% | 94.05% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 85.82% | 88.81% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.17% | 93.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.16% | 92.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.97% | 96.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.96% | 96.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.92% | 99.17% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.90% | 96.31% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 84.90% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.45% | 82.38% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 84.35% | 98.77% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.64% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.38% | 92.88% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 83.08% | 97.79% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.76% | 96.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.28% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.05% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.97% | 98.75% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.95% | 99.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.54% | 95.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.11% | 95.83% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.69% | 98.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 80.57% | 99.17% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.28% | 98.46% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 80.01% | 82.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587220 |
| LOTUS | LTS0052326 |
| wikiData | Q77560624 |