Cytochalasin K
| Internal ID | 8e304ee3-6e83-4beb-9a2a-dad1504dfd8e |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives |
| IUPAC Name | [(1R,3E,6R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-19-benzyl-7,9,16,17-tetramethyl-2,5,21-trioxo-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-trien-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H37NO6/c1-18-10-9-13-23-29-31(5,39-29)20(3)27-24(17-22-11-7-6-8-12-22)33-30(37)32(23,27)26(36)15-14-25(35)28(19(2)16-18)38-21(4)34/h6-9,11-16,18,20,23-24,27-29H,10,17H2,1-5H3,(H,33,37)/b13-9+,15-14+,19-16-/t18-,20-,23-,24-,27-,28+,29-,31+,32+/m0/s1 |
| InChI Key | AZWOSJCABFILKS-XZRSCLCVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H37NO6 |
| Molecular Weight | 531.60 g/mol |
| Exact Mass | 531.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 79648-72-9 |
| HY-N10290 |
| 3H-Cyclotridec(d)oxireno(f)isoindole-8,11,12(13H)-trione,7-(acetyloxy)-4,7,14,14a,15,15a,16a,16b-octahydro-4,6,15,15a-tetramethyl-14-(phenylmethyl)-, (1E,4S,5E,7R,9E,11aR,14S,14aR,15S,15aR,16aS,16bR)- |
| CS-0373654 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | - | 0.7839 | 78.39% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4945 | 49.45% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8333 | 83.33% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9816 | 98.16% |
| P-glycoprotein inhibitior | + | 0.8533 | 85.33% |
| P-glycoprotein substrate | + | 0.6914 | 69.14% |
| CYP3A4 substrate | + | 0.7115 | 71.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8704 | 87.04% |
| CYP3A4 inhibition | - | 0.6654 | 66.54% |
| CYP2C9 inhibition | - | 0.7294 | 72.94% |
| CYP2C19 inhibition | - | 0.7016 | 70.16% |
| CYP2D6 inhibition | - | 0.8994 | 89.94% |
| CYP1A2 inhibition | - | 0.7691 | 76.91% |
| CYP2C8 inhibition | + | 0.7655 | 76.55% |
| CYP inhibitory promiscuity | + | 0.7704 | 77.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Danger | 0.4730 | 47.30% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9459 | 94.59% |
| Skin irritation | - | 0.7615 | 76.15% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6845 | 68.45% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5843 | 58.43% |
| skin sensitisation | - | 0.8018 | 80.18% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5651 | 56.51% |
| Acute Oral Toxicity (c) | III | 0.3475 | 34.75% |
| Estrogen receptor binding | + | 0.7237 | 72.37% |
| Androgen receptor binding | + | 0.6841 | 68.41% |
| Thyroid receptor binding | + | 0.6778 | 67.78% |
| Glucocorticoid receptor binding | + | 0.7890 | 78.90% |
| Aromatase binding | + | 0.5750 | 57.50% |
| PPAR gamma | + | 0.7391 | 73.91% |
| Honey bee toxicity | - | 0.6665 | 66.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9549 | 95.49% |
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 | 97.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.63% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.42% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.06% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.81% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.85% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.15% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.84% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.80% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.61% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.39% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.66% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6440645 |
| LOTUS | LTS0170227 |
| wikiData | Q104921976 |