Circulocin alpha
| Internal ID | 93a0f6d7-889c-4521-9e02-935051cd0949 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[(3S,6S,9S,12R,15S,16R)-6-(2-aminoethyl)-12-benzyl-9-[(2S)-butan-2-yl]-15-[[19-(diaminomethylideneamino)-3-hydroxynonadecanoyl]amino]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H79N9O10/c1-4-31(2)40-44(63)52-35(25-26-48)42(61)54-37(30-39(59)60)46(65)66-32(3)41(45(64)53-36(43(62)56-40)28-33-22-18-17-19-23-33)55-38(58)29-34(57)24-20-15-13-11-9-7-5-6-8-10-12-14-16-21-27-51-47(49)50/h17-19,22-23,31-32,34-37,40-41,57H,4-16,20-21,24-30,48H2,1-3H3,(H,52,63)(H,53,64)(H,54,61)(H,55,58)(H,56,62)(H,59,60)(H4,49,50,51)/t31-,32+,34?,35-,36+,37-,40-,41-/m0/s1 |
| InChI Key | PDSOZZKZFPPASM-ZWAFWXRUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H79N9O10 |
| Molecular Weight | 930.20 g/mol |
| Exact Mass | 929.59498975 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5100 | 51.00% |
| Caco-2 | - | 0.8626 | 86.26% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5049 | 50.49% |
| OATP2B1 inhibitior | - | 0.7184 | 71.84% |
| OATP1B1 inhibitior | + | 0.8281 | 82.81% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9549 | 95.49% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8667 | 86.67% |
| CYP3A4 substrate | + | 0.6848 | 68.48% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8004 | 80.04% |
| CYP3A4 inhibition | - | 0.8950 | 89.50% |
| CYP2C9 inhibition | - | 0.9102 | 91.02% |
| CYP2C19 inhibition | - | 0.8866 | 88.66% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.8918 | 89.18% |
| CYP2C8 inhibition | + | 0.6209 | 62.09% |
| CYP inhibitory promiscuity | - | 0.9912 | 99.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9028 | 90.28% |
| Skin irritation | - | 0.7689 | 76.89% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4362 | 43.62% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8386 | 83.86% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7642 | 76.42% |
| Acute Oral Toxicity (c) | III | 0.5978 | 59.78% |
| Estrogen receptor binding | + | 0.8024 | 80.24% |
| Androgen receptor binding | + | 0.6560 | 65.60% |
| Thyroid receptor binding | + | 0.5165 | 51.65% |
| Glucocorticoid receptor binding | + | 0.5885 | 58.85% |
| Aromatase binding | + | 0.6274 | 62.74% |
| PPAR gamma | + | 0.7458 | 74.58% |
| Honey bee toxicity | - | 0.7762 | 77.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4862 | 48.62% |
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 | 99.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.99% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.74% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.99% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.55% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.15% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.37% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.36% | 97.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.58% | 96.61% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.78% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.79% | 90.20% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.48% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.46% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.81% | 93.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.66% | 97.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.25% | 85.14% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 82.02% | 88.10% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.92% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.90% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.42% | 100.00% |
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 | 139587608 |
| LOTUS | LTS0197015 |
| wikiData | Q77570287 |