Rakicidin C
| Internal ID | 750db58b-2bbc-4da2-9777-9c9247b3016a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[(9E)-15-(4,6-dimethylheptan-2-yl)-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]propanamide |
| SMILES (Canonical) | CC1C(OC(=O)C(NC(=O)CN(C(=O)C=CC(=C)NC1=O)C)CCC(=O)N)C(C)CC(C)CC(C)C |
| SMILES (Isomeric) | CC1C(OC(=O)C(NC(=O)CN(C(=O)/C=C/C(=C)NC1=O)C)CCC(=O)N)C(C)CC(C)CC(C)C |
| InChI | InChI=1S/C26H42N4O6/c1-15(2)12-16(3)13-17(4)24-19(6)25(34)28-18(5)8-11-23(33)30(7)14-22(32)29-20(26(35)36-24)9-10-21(27)31/h8,11,15-17,19-20,24H,5,9-10,12-14H2,1-4,6-7H3,(H2,27,31)(H,28,34)(H,29,32)/b11-8+ |
| InChI Key | QWJSJIQOPXXDQH-DHZHZOJOSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C26H42N4O6 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.31043507 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7339 | 73.39% |
| Caco-2 | - | 0.7909 | 79.09% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5076 | 50.76% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.8641 | 86.41% |
| OATP1B3 inhibitior | + | 0.8977 | 89.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7845 | 78.45% |
| P-glycoprotein inhibitior | + | 0.7016 | 70.16% |
| P-glycoprotein substrate | + | 0.8060 | 80.60% |
| CYP3A4 substrate | + | 0.6688 | 66.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.6364 | 63.64% |
| CYP2C9 inhibition | - | 0.8905 | 89.05% |
| CYP2C19 inhibition | - | 0.8339 | 83.39% |
| CYP2D6 inhibition | - | 0.9233 | 92.33% |
| CYP1A2 inhibition | - | 0.8451 | 84.51% |
| CYP2C8 inhibition | - | 0.7751 | 77.51% |
| CYP inhibitory promiscuity | - | 0.9944 | 99.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.4845 | 48.45% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9588 | 95.88% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4325 | 43.25% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6026 | 60.26% |
| skin sensitisation | - | 0.8576 | 85.76% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7945 | 79.45% |
| Acute Oral Toxicity (c) | III | 0.6273 | 62.73% |
| Estrogen receptor binding | + | 0.6668 | 66.68% |
| Androgen receptor binding | + | 0.6644 | 66.44% |
| Thyroid receptor binding | + | 0.5374 | 53.74% |
| Glucocorticoid receptor binding | + | 0.7020 | 70.20% |
| Aromatase binding | + | 0.6287 | 62.87% |
| PPAR gamma | + | 0.6321 | 63.21% |
| Honey bee toxicity | - | 0.8180 | 81.80% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.5789 | 57.89% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.82% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.61% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.77% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.87% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.50% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.65% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.00% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.46% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.23% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.58% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.09% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.08% | 89.63% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.68% | 94.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.23% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.49% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.49% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.90% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.84% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.79% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.45% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10625405 |
| LOTUS | LTS0158870 |
| wikiData | Q77281202 |