Trichorzin HA-6
| Internal ID | 4d35f551-535a-43bd-a587-06e3bc7289aa |
| 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]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C82H144N20O21/c1-27-80(24,99-62(111)51(33-35-56(84)106)92-72(121)82(26,29-3)100-69(118)77(18,19)95-60(109)47(12)87-57(107)40-85-67(116)75(14,15)94-48(13)104)73(122)93-59(46(10)11)66(115)98-76(16,17)68(117)86-41-58(108)89-52(38-44(6)7)63(112)97-79(22,23)74(123)102-36-30-31-54(102)65(114)90-53(39-45(8)9)64(113)96-78(20,21)70(119)101-81(25,28-2)71(120)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,89,108)(H,90,114)(H,91,120)(H,92,121)(H,93,122)(H,94,104)(H,95,109)(H,96,113)(H,97,112)(H,98,115)(H,99,111)(H,100,118)(H,101,119) |
| InChI Key | HZYYGEJRTOXRGA-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 | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6420 | 64.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8473 | 84.73% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9619 | 96.19% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8677 | 86.77% |
| CYP3A4 substrate | + | 0.7346 | 73.46% |
| 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 | + | 0.6605 | 66.05% |
| CYP inhibitory promiscuity | - | 0.9759 | 97.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| 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 | - | 0.6578 | 65.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7032 | 70.32% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5532 | 55.32% |
| 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 | - | 0.8393 | 83.93% |
| Acute Oral Toxicity (c) | III | 0.6602 | 66.02% |
| Estrogen receptor binding | - | 0.5284 | 52.84% |
| Androgen receptor binding | + | 0.7596 | 75.96% |
| Thyroid receptor binding | + | 0.7361 | 73.61% |
| Glucocorticoid receptor binding | + | 0.8107 | 81.07% |
| Aromatase binding | + | 0.7990 | 79.90% |
| PPAR gamma | + | 0.7913 | 79.13% |
| Honey bee toxicity | - | 0.7504 | 75.04% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5376 | 53.76% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.86% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.80% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.37% | 96.61% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.87% | 98.94% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.64% | 95.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.54% | 98.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.30% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.86% | 92.38% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 97.43% | 99.77% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.31% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.87% | 98.10% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 95.84% | 97.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.72% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.68% | 89.63% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 95.62% | 83.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.29% | 96.47% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 95.24% | 86.67% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 95.23% | 96.67% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.94% | 95.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.89% | 95.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.75% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.73% | 97.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.73% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.68% | 97.09% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.41% | 96.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.06% | 98.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.96% | 97.14% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.88% | 98.24% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 93.86% | 87.16% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 93.26% | 98.89% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 93.21% | 97.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 92.80% | 94.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.75% | 94.66% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.63% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.58% | 95.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.52% | 100.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 91.20% | 96.28% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.09% | 83.10% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 90.87% | 96.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.83% | 97.29% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.68% | 97.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.18% | 93.10% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 89.18% | 93.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.78% | 93.00% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 87.97% | 98.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.77% | 96.90% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.64% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.58% | 99.17% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.43% | 95.36% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.15% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.10% | 96.38% |
| CHEMBL4801 | P29466 | Caspase-1 | 87.00% | 96.85% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 86.91% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.45% | 97.64% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.20% | 97.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.16% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.15% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.15% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.12% | 96.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.65% | 92.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.61% | 97.47% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.44% | 97.50% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 85.22% | 94.05% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 84.65% | 98.57% |
| CHEMBL3691 | Q13822 | Autotaxin | 84.53% | 96.39% |
| CHEMBL3234 | P08631 | Tyrosine-protein kinase HCK | 84.36% | 88.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.22% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.14% | 90.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.71% | 95.50% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 83.54% | 88.81% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.47% | 90.24% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 83.42% | 81.29% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.99% | 96.33% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 82.81% | 92.80% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 82.67% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.64% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.44% | 82.38% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.41% | 88.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.40% | 94.45% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.15% | 97.64% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.09% | 89.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.07% | 95.89% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 81.99% | 98.77% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.73% | 95.27% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.16% | 96.67% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.83% | 96.25% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.75% | 95.83% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.59% | 93.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.12% | 96.31% |
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 | 139584944 |
| LOTUS | LTS0260607 |
| wikiData | Q77378757 |