Trichokindin-Ib
| Internal ID | 18ef3f18-8d74-4740-bdd2-778f183ba15d |
| 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]-3-hydroxypropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-3-methylpentan-2-yl)pentanediamide |
| SMILES (Canonical) | CCC(C)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(CC)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C |
| SMILES (Isomeric) | CCC(C)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(CC)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C |
| InChI | InChI=1S/C81H142N20O22/c1-28-43(7)51(39-102)87-58(109)47(32-34-54(82)105)88-67(118)76(17,18)98-68(119)78(21,22)97-61(112)49(37-41(3)4)86-63(114)53-31-30-36-101(53)72(123)80(25,26)99-69(120)77(19,20)94-57(108)45(9)85-64(115)74(13,14)96-62(113)50(38-42(5)6)90-66(117)75(15,16)95-60(111)48(33-35-55(83)106)89-71(122)81(27,29-2)100-70(121)79(23,24)93-56(107)44(8)84-59(110)52(40-103)91-65(116)73(11,12)92-46(10)104/h41-45,47-53,102-103H,28-40H2,1-27H3,(H2,82,105)(H2,83,106)(H,84,110)(H,85,115)(H,86,114)(H,87,109)(H,88,118)(H,89,122)(H,90,117)(H,91,116)(H,92,104)(H,93,107)(H,94,108)(H,95,111)(H,96,113)(H,97,112)(H,98,119)(H,99,120)(H,100,121) |
| InChI Key | GXRXDVWUJGIFGY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C81H142N20O22 |
| Molecular Weight | 1748.10 g/mol |
| Exact Mass | 1747.06075624 g/mol |
| Topological Polar Surface Area (TPSA) | 642.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -3.99 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 49 |
| RefChem:191195 |
| 2-((2-((2-((2-((1,3-dihydroxy-2-((1-hydroxy-2-((1-hydroxyethylidene)amino)-2-methylpropylidene)amino)propylidene)amino)-1-hydroxypropylidene)amino)-1-hydroxy-2-methylpropylidene)amino)-1-hydroxy-2-methylbutylidene)amino)-N-(1-((1-((1-((1-((1-((1-(2-((1-((1-((1-((1-((1-hydroxy-3-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)ethyl)-C-hydroxycarbonimidoyl)-1-methylethyl)-C-hydroxycarbonimidoyl)-3-methylbutyl)-C-hydroxycarbonimidoyl)-1-methylethyl)pentanediimidate |
| 2-((2-((2-((2-((1-(2-((2-(2-((2-((2-((2-((2-((2-((2-(2-((2-((2-acetamido-2-methylpropanoyl)amino)-3-hydroxypropanoyl)amino)propanoylamino)-2-methylpropanoyl)amino)-2-methylbutanoyl)amino)-5-amino-5-oxopentanoyl)amino)-2-methylpropanoyl)amino)-4-methylpentanoyl)amino)-2-methylpropanoyl)amino)propanoylamino)-2-methylpropanoyl)amino)-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-4-methylpentanoyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-N-(1-hydroxy-3-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]-3-hydroxypropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-3-methylpentan-2-yl)pentanediamide |
| 2-{[2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-1-hydroxypropylidene)amino]-1-hydroxy-2-methylpropylidene}amino)-1-hydroxy-2-methylbutylidene]amino}-N-(1-{[1-({1-[(1-{[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-3-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}ethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidate |
| CHEBI:224092 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6947 | 69.47% |
| Caco-2 | - | 0.8586 | 85.86% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.7100 | 71.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9413 | 94.13% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8475 | 84.75% |
| CYP3A4 substrate | + | 0.7250 | 72.50% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.8248 | 82.48% |
| CYP2C9 inhibition | - | 0.8827 | 88.27% |
| CYP2C19 inhibition | - | 0.8331 | 83.31% |
| CYP2D6 inhibition | - | 0.8886 | 88.86% |
| CYP1A2 inhibition | - | 0.8861 | 88.61% |
| CYP2C8 inhibition | + | 0.6016 | 60.16% |
| CYP inhibitory promiscuity | - | 0.9694 | 96.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7701 | 77.01% |
| Skin corrosion | - | 0.8983 | 89.83% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6967 | 69.67% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5782 | 57.82% |
| skin sensitisation | - | 0.8605 | 86.05% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6949 | 69.49% |
| Acute Oral Toxicity (c) | III | 0.6710 | 67.10% |
| Estrogen receptor binding | - | 0.5280 | 52.80% |
| Androgen receptor binding | + | 0.7500 | 75.00% |
| Thyroid receptor binding | + | 0.7363 | 73.63% |
| Glucocorticoid receptor binding | + | 0.8049 | 80.49% |
| Aromatase binding | + | 0.7943 | 79.43% |
| PPAR gamma | + | 0.7891 | 78.91% |
| Honey bee toxicity | - | 0.7786 | 77.86% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.5441 | 54.41% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.83% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.50% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.79% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.19% | 93.56% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 97.98% | 98.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.95% | 98.33% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 97.35% | 98.24% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 96.46% | 97.43% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 96.41% | 99.77% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.89% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.78% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.38% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.21% | 89.63% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.11% | 96.47% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 95.07% | 92.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.93% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.85% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.67% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.36% | 98.10% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.66% | 98.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.64% | 97.25% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 93.52% | 96.03% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.11% | 96.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.91% | 82.69% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 92.56% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.46% | 97.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.92% | 97.64% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.82% | 94.66% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 91.68% | 87.16% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 91.47% | 96.67% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.22% | 95.71% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 91.21% | 93.33% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 90.67% | 83.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.66% | 96.31% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.41% | 92.86% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.80% | 97.64% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 89.69% | 98.89% |
| CHEMBL4801 | P29466 | Caspase-1 | 88.42% | 96.85% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.21% | 94.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.89% | 97.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.65% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.09% | 92.12% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.07% | 94.33% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 86.52% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.42% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.16% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.06% | 96.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.93% | 97.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.89% | 97.29% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.53% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.51% | 96.38% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 85.44% | 98.77% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.19% | 97.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.01% | 98.75% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.64% | 96.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.54% | 90.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.32% | 90.24% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.31% | 98.46% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.12% | 93.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.09% | 83.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.95% | 96.95% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 83.71% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.52% | 99.17% |
| CHEMBL1075145 | P55072 | Transitional endoplasmic reticulum ATPase | 83.40% | 98.50% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 83.23% | 94.05% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.12% | 99.35% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 83.00% | 98.57% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 82.45% | 97.09% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.42% | 95.36% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.28% | 95.50% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 82.25% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.20% | 96.21% |
| CHEMBL5028 | O14672 | ADAM10 | 81.90% | 97.50% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.73% | 95.27% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.54% | 99.18% |
| CHEMBL3691 | Q13822 | Autotaxin | 81.51% | 96.39% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.23% | 96.90% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 80.44% | 93.90% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.22% | 91.81% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.17% | 94.05% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.09% | 97.56% |
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 | 139586537 |
| LOTUS | LTS0115223 |
| wikiData | Q77508479 |