1-Alaninechlamydocin
| Internal ID | 5e790b7d-bde2-4ac1-b398-bbed6c531ef3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S,6S,9S,12R)-3-benzyl-6-methyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36N4O6/c1-17-24(33)30-20(15-18-9-4-2-5-10-18)27(36)31-14-8-12-21(31)26(35)29-19(25(34)28-17)11-6-3-7-13-22(32)23-16-37-23/h2,4-5,9-10,17,19-21,23H,3,6-8,11-16H2,1H3,(H,28,34)(H,29,35)(H,30,33)/t17-,19-,20-,21+,23-/m0/s1 |
| InChI Key | QMNUPNOLDLHVTB-IWDBHXEASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H36N4O6 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.26348488 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| 1-Alaninechlamydocin |
| CHEMBL3315350 |
| 141446-96-0 |
| 1-Alaninechlamydocin_130134 |
| SCHEMBL24418494 |
| HY-P2698 |
| BDBM50049427 |
| AKOS040755466 |
| PD117391 |
| CS-0141970 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9282 | 92.82% |
| Caco-2 | - | 0.8770 | 87.70% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5494 | 54.94% |
| OATP2B1 inhibitior | - | 0.7231 | 72.31% |
| OATP1B1 inhibitior | + | 0.8487 | 84.87% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7732 | 77.32% |
| P-glycoprotein inhibitior | + | 0.7875 | 78.75% |
| P-glycoprotein substrate | + | 0.7829 | 78.29% |
| CYP3A4 substrate | + | 0.6646 | 66.46% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8105 | 81.05% |
| CYP3A4 inhibition | - | 0.8338 | 83.38% |
| CYP2C9 inhibition | - | 0.8934 | 89.34% |
| CYP2C19 inhibition | - | 0.7204 | 72.04% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | - | 0.9175 | 91.75% |
| CYP2C8 inhibition | + | 0.5550 | 55.50% |
| CYP inhibitory promiscuity | - | 0.9373 | 93.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5876 | 58.76% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9613 | 96.13% |
| Skin irritation | - | 0.7726 | 77.26% |
| Skin corrosion | - | 0.9292 | 92.92% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7171 | 71.71% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8898 | 88.98% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6936 | 69.36% |
| Acute Oral Toxicity (c) | III | 0.6021 | 60.21% |
| Estrogen receptor binding | + | 0.6209 | 62.09% |
| Androgen receptor binding | - | 0.4865 | 48.65% |
| Thyroid receptor binding | - | 0.6260 | 62.60% |
| Glucocorticoid receptor binding | + | 0.5894 | 58.94% |
| Aromatase binding | - | 0.6049 | 60.49% |
| PPAR gamma | + | 0.5863 | 58.63% |
| Honey bee toxicity | - | 0.9036 | 90.36% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.5828 | 58.28% |
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 | 99.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.77% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.93% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.83% | 92.97% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.66% | 82.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.99% | 85.14% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.64% | 95.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.09% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.64% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.93% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.65% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.42% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.30% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.00% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.58% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.49% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.52% | 94.45% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.67% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 118708140 |
| LOTUS | LTS0118656 |
| wikiData | Q77479482 |