Cytochalasin J2
| Internal ID | 9326cc0d-dcdd-46ec-a26f-7a48245c2d49 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | (1R,2R,3E,5Z,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,5,9-trien-18-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-15,17,19,22-26,30-31H,4,9,16H2,1-3H3,(H,29,32)/b12-8+,14-13+,18-15-/t17-,19+,22-,23-,24+,25-,26+,28+/m0/s1 |
| InChI Key | CZABEFNJKKLRKT-ZCTQIHNESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H35NO3 |
| Molecular Weight | 433.60 g/mol |
| Exact Mass | 433.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.6781 | 67.81% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.6665 | 66.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8354 | 83.54% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9497 | 94.97% |
| P-glycoprotein inhibitior | - | 0.7555 | 75.55% |
| P-glycoprotein substrate | + | 0.5431 | 54.31% |
| CYP3A4 substrate | + | 0.6688 | 66.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8154 | 81.54% |
| CYP3A4 inhibition | - | 0.8047 | 80.47% |
| CYP2C9 inhibition | - | 0.5152 | 51.52% |
| CYP2C19 inhibition | - | 0.5530 | 55.30% |
| CYP2D6 inhibition | - | 0.8578 | 85.78% |
| CYP1A2 inhibition | - | 0.6705 | 67.05% |
| CYP2C8 inhibition | + | 0.5208 | 52.08% |
| CYP inhibitory promiscuity | + | 0.8304 | 83.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4240 | 42.40% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9665 | 96.65% |
| Skin irritation | - | 0.7715 | 77.15% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5298 | 52.98% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6060 | 60.60% |
| skin sensitisation | - | 0.7974 | 79.74% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6911 | 69.11% |
| Acute Oral Toxicity (c) | III | 0.3729 | 37.29% |
| Estrogen receptor binding | + | 0.6474 | 64.74% |
| Androgen receptor binding | + | 0.5195 | 51.95% |
| Thyroid receptor binding | + | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | + | 0.7563 | 75.63% |
| Aromatase binding | + | 0.6101 | 61.01% |
| PPAR gamma | + | 0.6784 | 67.84% |
| Honey bee toxicity | - | 0.7911 | 79.11% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8949 | 89.49% |
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 | 98.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.90% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.33% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.33% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.80% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.08% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.98% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.97% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.53% | 90.71% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.48% | 96.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.34% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.64% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.34% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591401 |
| LOTUS | LTS0109729 |
| wikiData | Q104972626 |