Trichocyclodipeptide A
| Internal ID | 23b017c4-d30d-4e7d-b333-c8f7945588f4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [5-[3-[(2S,5S)-5-[3-[(5-acetyloxy-3-methylpent-2-enoyl)amino]propyl]-3,6-dioxopiperazin-2-yl]propylamino]-3-methyl-5-oxopent-3-enyl] acetate |
| SMILES (Canonical) | CC(=CC(=O)NCCCC1C(=O)NC(C(=O)N1)CCCNC(=O)C=C(C)CCOC(=O)C)CCOC(=O)C |
| SMILES (Isomeric) | CC(=CC(=O)NCCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCNC(=O)C=C(C)CCOC(=O)C)CCOC(=O)C |
| InChI | InChI=1S/C26H40N4O8/c1-17(9-13-37-19(3)31)15-23(33)27-11-5-7-21-25(35)30-22(26(36)29-21)8-6-12-28-24(34)16-18(2)10-14-38-20(4)32/h15-16,21-22H,5-14H2,1-4H3,(H,27,33)(H,28,34)(H,29,36)(H,30,35)/t21-,22-/m0/s1 |
| InChI Key | QJNXRLUGOHRMKA-VXKWHMMOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H40N4O8 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.28461425 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.56 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 16 |
| (5-(3-((2S,5S)-5-(3-((5-acetyloxy-3-methylpent-2-enoyl)amino)propyl)-3,6-dioxopiperazin-2-yl)propylamino)-3-methyl-5-oxopent-3-enyl) acetate |
| [5-[3-[(2S,5S)-5-[3-[(5-acetyloxy-3-methylpent-2-enoyl)amino]propyl]-3,6-dioxopiperazin-2-yl]propylamino]-3-methyl-5-oxopent-3-enyl] acetate |
| RefChem:191107 |
| CHEBI:226333 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7876 | 78.76% |
| Caco-2 | - | 0.8172 | 81.72% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7146 | 71.46% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8812 | 88.12% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.8254 | 82.54% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7286 | 72.86% |
| P-glycoprotein inhibitior | + | 0.7640 | 76.40% |
| P-glycoprotein substrate | + | 0.6391 | 63.91% |
| CYP3A4 substrate | + | 0.5629 | 56.29% |
| CYP2C9 substrate | - | 0.8140 | 81.40% |
| CYP2D6 substrate | - | 0.8912 | 89.12% |
| CYP3A4 inhibition | - | 0.9380 | 93.80% |
| CYP2C9 inhibition | - | 0.8470 | 84.70% |
| CYP2C19 inhibition | - | 0.8316 | 83.16% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.8691 | 86.91% |
| CYP2C8 inhibition | - | 0.8181 | 81.81% |
| CYP inhibitory promiscuity | - | 0.9467 | 94.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6274 | 62.74% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9066 | 90.66% |
| Skin irritation | - | 0.7538 | 75.38% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6886 | 68.86% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8555 | 85.55% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4600 | 46.00% |
| Acute Oral Toxicity (c) | III | 0.6727 | 67.27% |
| Estrogen receptor binding | + | 0.7108 | 71.08% |
| Androgen receptor binding | + | 0.7601 | 76.01% |
| Thyroid receptor binding | + | 0.5196 | 51.96% |
| Glucocorticoid receptor binding | + | 0.5875 | 58.75% |
| Aromatase binding | + | 0.5783 | 57.83% |
| PPAR gamma | + | 0.6415 | 64.15% |
| Honey bee toxicity | - | 0.8818 | 88.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.5443 | 54.43% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.15% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.84% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.30% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.08% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.99% | 98.59% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.89% | 96.90% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.84% | 89.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.72% | 89.34% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.38% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.19% | 94.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.46% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.34% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.29% | 90.08% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.41% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.02% | 99.23% |
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 | 139589449 |
| LOTUS | LTS0028847 |
| wikiData | Q105222779 |