(11)-Cytochalasa-6(12),13-diene-1,21-dione-16,18-dimethyl-7-hydroxy-lO-phenyl-(7S*,13E,16S*,18S*)
| Internal ID | 75471a0c-1d9e-4ea5-8134-fb61e6699eed |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1S,5R,7S,9E,11S,12R,14R,15S,16R)-16-benzyl-12-hydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadec-9-ene-2,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37NO3/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/h5-8,10-12,17-19,22-23,25-26,31H,4,9,13-16H2,1-3H3,(H,29,32)/b12-8+/t17-,18-,19+,22-,23-,25-,26+,28+/m1/s1 |
| InChI Key | PTFNSBGUGCYQFN-NWKGAVBNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H37NO3 |
| Molecular Weight | 435.60 g/mol |
| Exact Mass | 435.27734404 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.6653 | 66.53% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.4586 | 45.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8671 | 86.71% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8902 | 89.02% |
| P-glycoprotein inhibitior | - | 0.5858 | 58.58% |
| P-glycoprotein substrate | + | 0.5254 | 52.54% |
| CYP3A4 substrate | + | 0.6637 | 66.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8084 | 80.84% |
| CYP3A4 inhibition | + | 0.5267 | 52.67% |
| CYP2C9 inhibition | - | 0.6977 | 69.77% |
| CYP2C19 inhibition | - | 0.5844 | 58.44% |
| CYP2D6 inhibition | - | 0.8944 | 89.44% |
| CYP1A2 inhibition | - | 0.6619 | 66.19% |
| CYP2C8 inhibition | + | 0.6095 | 60.95% |
| CYP inhibitory promiscuity | + | 0.5449 | 54.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4733 | 47.33% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9844 | 98.44% |
| Skin irritation | - | 0.7114 | 71.14% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5387 | 53.87% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8500 | 85.00% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5614 | 56.14% |
| Acute Oral Toxicity (c) | III | 0.4370 | 43.70% |
| Estrogen receptor binding | + | 0.6581 | 65.81% |
| Androgen receptor binding | + | 0.6398 | 63.98% |
| Thyroid receptor binding | - | 0.5199 | 51.99% |
| Glucocorticoid receptor binding | + | 0.7931 | 79.31% |
| Aromatase binding | + | 0.6846 | 68.46% |
| PPAR gamma | + | 0.6524 | 65.24% |
| Honey bee toxicity | - | 0.8257 | 82.57% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 98.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.56% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.50% | 97.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.68% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.33% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.60% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.20% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.07% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.65% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.53% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586260 |
| LOTUS | LTS0039756 |
| wikiData | Q77502508 |