Trichorzin MA-1
| Internal ID | eb110f70-b5f0-4417-8f1a-88266276dff7 |
| 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-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-3-methylbutan-2-yl)pentanediamide |
| SMILES (Canonical) | CC(C)CC(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(CO)C(C)C)NC(=O)CNC(=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)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C |
| SMILES (Isomeric) | CC(C)CC(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(CO)C(C)C)NC(=O)CNC(=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)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C |
| InChI | InChI=1S/C80H140N20O22/c1-40(2)34-48(61(111)97-80(25,26)72(122)100-33-27-28-53(100)64(114)86-49(35-41(3)4)62(112)96-79(23,24)71(121)99-76(17,18)68(118)88-46(29-31-54(81)104)58(108)87-51(38-101)43(7)8)85-56(106)37-83-65(115)73(11,12)95-63(113)50(36-42(5)6)90-67(117)75(15,16)94-60(110)47(30-32-55(82)105)89-69(119)77(19,20)98-70(120)78(21,22)93-57(107)44(9)84-59(109)52(39-102)91-66(116)74(13,14)92-45(10)103/h40-44,46-53,101-102H,27-39H2,1-26H3,(H2,81,104)(H2,82,105)(H,83,115)(H,84,109)(H,85,106)(H,86,114)(H,87,108)(H,88,118)(H,89,119)(H,90,117)(H,91,116)(H,92,103)(H,93,107)(H,94,110)(H,95,113)(H,96,112)(H,97,111)(H,98,120)(H,99,121) |
| InChI Key | YKRGOQBLGCMVTK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C80H140N20O22 |
| Molecular Weight | 1734.10 g/mol |
| Exact Mass | 1733.04510617 g/mol |
| Topological Polar Surface Area (TPSA) | 642.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -4.52 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 49 |
| RefChem:191273 |
| 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-methylpropylidene)amino)-N-(1-((1-((1-((((1-((1-(2-((1-((1-((1-((1-((1-hydroxy-3-methylbutan-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)-3-methylbutyl)-C-hydroxycarbonimidoyl)methyl)-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-methylpropanoyl)amino)-5-amino-5-oxopentanoyl)amino)-2-methylpropanoyl)amino)-4-methylpentanoyl)amino)-2-methylpropanoyl)amino)acetyl)amino)-4-methylpentanoyl)amino)-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-4-methylpentanoyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-N-(1-hydroxy-3-methylbutan-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-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-3-methylbutan-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-methylpropylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-3-methylbutan-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)-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidate |
| CHEBI:198767 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6316 | 63.16% |
| Caco-2 | - | 0.8585 | 85.85% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6739 | 67.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8692 | 86.92% |
| OATP1B3 inhibitior | + | 0.9290 | 92.90% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9438 | 94.38% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8490 | 84.90% |
| CYP3A4 substrate | + | 0.7220 | 72.20% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.9085 | 90.85% |
| CYP2C9 inhibition | - | 0.9024 | 90.24% |
| CYP2C19 inhibition | - | 0.8423 | 84.23% |
| CYP2D6 inhibition | - | 0.8979 | 89.79% |
| CYP1A2 inhibition | - | 0.9258 | 92.58% |
| CYP2C8 inhibition | + | 0.5555 | 55.55% |
| CYP inhibitory promiscuity | - | 0.9826 | 98.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6165 | 61.65% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7656 | 76.56% |
| Skin corrosion | - | 0.9033 | 90.33% |
| Ames mutagenesis | - | 0.6778 | 67.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7005 | 70.05% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5270 | 52.70% |
| skin sensitisation | - | 0.8661 | 86.61% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7373 | 73.73% |
| Acute Oral Toxicity (c) | III | 0.6626 | 66.26% |
| Estrogen receptor binding | - | 0.5264 | 52.64% |
| Androgen receptor binding | + | 0.7337 | 73.37% |
| Thyroid receptor binding | + | 0.7261 | 72.61% |
| Glucocorticoid receptor binding | + | 0.8062 | 80.62% |
| Aromatase binding | + | 0.7998 | 79.98% |
| PPAR gamma | + | 0.7941 | 79.41% |
| Honey bee toxicity | - | 0.7775 | 77.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5676 | 56.76% |
| Fish aquatic toxicity | - | 0.4777 | 47.77% |
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 | 99.84% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.80% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.62% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.94% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.06% | 98.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.93% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.55% | 93.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.24% | 98.24% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 96.22% | 92.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.98% | 95.38% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 95.87% | 96.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.57% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.45% | 98.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.36% | 82.69% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.35% | 99.35% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 95.10% | 99.77% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.02% | 95.17% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 94.85% | 83.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.81% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.72% | 97.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.66% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.19% | 94.66% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.15% | 97.14% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 93.34% | 98.89% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 93.33% | 93.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.17% | 95.71% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.10% | 96.67% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 92.82% | 97.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.65% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.49% | 93.10% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.45% | 83.10% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.37% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.96% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.84% | 98.05% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.81% | 97.23% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 90.46% | 92.50% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 90.28% | 97.43% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 90.14% | 87.16% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.60% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.51% | 90.71% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 89.41% | 94.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.17% | 96.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 89.05% | 96.28% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 88.71% | 95.36% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 88.48% | 96.67% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 88.24% | 98.33% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 88.16% | 81.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.60% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.84% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.81% | 93.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 86.29% | 96.85% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.85% | 89.33% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 85.54% | 99.17% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 85.52% | 96.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.51% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.30% | 94.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.27% | 96.67% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.13% | 90.24% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.01% | 88.42% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.58% | 100.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 84.50% | 86.67% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 84.47% | 92.80% |
| CHEMBL3234 | P08631 | Tyrosine-protein kinase HCK | 84.43% | 88.89% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 83.95% | 82.05% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 83.87% | 98.77% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.85% | 97.21% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.70% | 95.83% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.57% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.26% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.22% | 89.50% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 83.18% | 98.57% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.94% | 94.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.86% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.83% | 96.90% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.81% | 82.38% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.49% | 95.27% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.71% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.65% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.37% | 97.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.95% | 97.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.42% | 92.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.31% | 99.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.17% | 93.03% |
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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| There are no matching plants. |
| PubChem | 139583484 |
| LOTUS | LTS0188927 |
| wikiData | Q75063086 |