Trichogin A IV
| Internal ID | 0c5b2922-271a-4042-8af4-05868f5b9cdd |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | N-[1-[[2-[[1-[[1-[[2-[[2-[[1-[[1-[[2-[[1-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide |
| SMILES (Canonical) | CCCCCCCC(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C(C)CC)C(=O)NC(CC(C)C)CO |
| SMILES (Isomeric) | CCCCCCCC(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C(C)CC)C(=O)NC(CC(C)C)CO |
| InChI | InChI=1S/C52H95N11O12/c1-16-18-19-20-21-22-38(65)61-50(10,11)47(73)55-28-41(68)59-37(25-33(7)8)45(71)62-51(12,13)48(74)54-26-39(66)53-27-40(67)58-36(24-32(5)6)44(70)63-52(14,15)49(75)56-29-42(69)60-43(34(9)17-2)46(72)57-35(30-64)23-31(3)4/h31-37,43,64H,16-30H2,1-15H3,(H,53,66)(H,54,74)(H,55,73)(H,56,75)(H,57,72)(H,58,67)(H,59,68)(H,60,69)(H,61,65)(H,62,71)(H,63,70) |
| InChI Key | LZAAXJCEERCDPT-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C52H95N11O12 |
| Molecular Weight | 1066.40 g/mol |
| Exact Mass | 1065.71616751 g/mol |
| Topological Polar Surface Area (TPSA) | 340.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 0.61 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 36 |
| 138531-93-8 |
| Trichogen A IV |
| Trichogin A-IV |
| CHEMBL1994061 |
| NSC717182 |
| NSC-717182 |
| NCI60_040497 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8837 | 88.37% |
| Caco-2 | - | 0.8572 | 85.72% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6027 | 60.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9514 | 95.14% |
| P-glycoprotein inhibitior | + | 0.7446 | 74.46% |
| P-glycoprotein substrate | + | 0.8131 | 81.31% |
| CYP3A4 substrate | + | 0.6303 | 63.03% |
| CYP2C9 substrate | - | 0.5827 | 58.27% |
| CYP2D6 substrate | - | 0.8535 | 85.35% |
| CYP3A4 inhibition | - | 0.6099 | 60.99% |
| CYP2C9 inhibition | - | 0.9026 | 90.26% |
| CYP2C19 inhibition | - | 0.8418 | 84.18% |
| CYP2D6 inhibition | - | 0.8876 | 88.76% |
| CYP1A2 inhibition | - | 0.9165 | 91.65% |
| CYP2C8 inhibition | - | 0.6223 | 62.23% |
| CYP inhibitory promiscuity | - | 0.9548 | 95.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6754 | 67.54% |
| Eye corrosion | - | 0.9485 | 94.85% |
| Eye irritation | - | 0.8976 | 89.76% |
| Skin irritation | - | 0.8408 | 84.08% |
| Skin corrosion | - | 0.9631 | 96.31% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6426 | 64.26% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5401 | 54.01% |
| skin sensitisation | - | 0.8889 | 88.89% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5321 | 53.21% |
| Acute Oral Toxicity (c) | III | 0.7142 | 71.42% |
| Estrogen receptor binding | + | 0.7325 | 73.25% |
| Androgen receptor binding | + | 0.6996 | 69.96% |
| Thyroid receptor binding | + | 0.5320 | 53.20% |
| Glucocorticoid receptor binding | + | 0.6426 | 64.26% |
| Aromatase binding | + | 0.6842 | 68.42% |
| PPAR gamma | + | 0.7464 | 74.64% |
| Honey bee toxicity | - | 0.8967 | 89.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6688 | 66.88% |
| Fish aquatic toxicity | + | 0.6991 | 69.91% |
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 | 99.87% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.65% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.41% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.09% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.05% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.92% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.83% | 96.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.92% | 98.03% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.62% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.83% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.26% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.04% | 92.08% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.76% | 97.23% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 91.50% | 98.94% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.25% | 99.35% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 91.13% | 85.40% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 90.95% | 86.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.92% | 100.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.47% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.96% | 96.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.84% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.64% | 95.71% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.63% | 89.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.79% | 92.86% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.62% | 90.24% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 87.87% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.56% | 96.90% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.43% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.86% | 98.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.79% | 87.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.70% | 96.47% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.62% | 91.81% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.58% | 92.29% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 86.01% | 94.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.62% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.27% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.27% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.05% | 97.79% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.42% | 85.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.34% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.25% | 97.14% |
| CHEMBL3468 | P55210 | Caspase-7 | 83.96% | 95.68% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 83.87% | 98.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.79% | 91.24% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 82.85% | 93.85% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 82.76% | 97.78% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.54% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.53% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.52% | 91.11% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.53% | 95.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.00% | 97.06% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.88% | 94.73% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.06% | 96.00% |
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.
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| There are no matching plants. |
| PubChem | 197387 |
| LOTUS | LTS0186046 |
| wikiData | Q104171474 |