Cytochalasinn
| Internal ID | 3edee54f-8b34-4b78-ae69-98a4cee1c6da |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | [(1R,2R,3Z,5R,7S,9Z,11R,12S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18,23-27,33,35H,10,16-17H2,1-5H3,(H,31,34)/b13-9-,15-14-/t18-,23-,24-,25+,26-,27+,29-,30+/m0/s1 |
| InChI Key | WFSYATBEJTUDQA-XMFKKRFLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H39NO5 |
| Molecular Weight | 493.60 g/mol |
| Exact Mass | 493.28282334 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| F86480 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | - | 0.6624 | 66.24% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.6773 | 67.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8472 | 84.72% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9657 | 96.57% |
| P-glycoprotein inhibitior | - | 0.7977 | 79.77% |
| P-glycoprotein substrate | + | 0.5944 | 59.44% |
| CYP3A4 substrate | + | 0.6891 | 68.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8369 | 83.69% |
| CYP3A4 inhibition | - | 0.8451 | 84.51% |
| CYP2C9 inhibition | - | 0.7120 | 71.20% |
| CYP2C19 inhibition | - | 0.7183 | 71.83% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | + | 0.5748 | 57.48% |
| CYP inhibitory promiscuity | + | 0.6955 | 69.55% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.4584 | 45.84% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9632 | 96.32% |
| Skin irritation | - | 0.7647 | 76.47% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7245 | 72.45% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5559 | 55.59% |
| skin sensitisation | - | 0.8571 | 85.71% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8234 | 82.34% |
| Acute Oral Toxicity (c) | I | 0.3829 | 38.29% |
| Estrogen receptor binding | + | 0.7184 | 71.84% |
| Androgen receptor binding | + | 0.6101 | 61.01% |
| Thyroid receptor binding | + | 0.6105 | 61.05% |
| Glucocorticoid receptor binding | + | 0.7932 | 79.32% |
| Aromatase binding | + | 0.6255 | 62.55% |
| PPAR gamma | + | 0.7400 | 74.00% |
| Honey bee toxicity | - | 0.7314 | 73.14% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9245 | 92.45% |
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 | 98.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.02% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.04% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.39% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.42% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.14% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.78% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.33% | 95.89% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.86% | 92.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.25% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.22% | 97.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.72% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.56% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.31% | 90.17% |
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 | 53316351 |
| LOTUS | LTS0031293 |
| wikiData | Q105304181 |