7-oxo-cytochalasin C
| Internal ID | c05ca67c-b306-427c-b7dc-ae993788bd04 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans |
| IUPAC Name | [(1R,2R,3E,5S,7S,9E,11R,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-6,12,18-trioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H35NO5/c1-17-10-9-13-23-28(34)20(4)19(3)26-24(16-22-11-7-6-8-12-22)31-29(35)30(23,26)25(36-21(5)32)15-14-18(2)27(17)33/h6-9,11-15,17-18,23-26H,10,16H2,1-5H3,(H,31,35)/b13-9+,15-14+/t17-,18-,23-,24-,25+,26-,30+/m0/s1 |
| InChI Key | ZLQPFOHITPCQQO-QCKAJGFESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H35NO5 |
| Molecular Weight | 489.60 g/mol |
| Exact Mass | 489.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 89.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.6471 | 64.71% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Plasma membrane | 0.5879 | 58.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8724 | 87.24% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9930 | 99.30% |
| P-glycoprotein inhibitior | + | 0.6768 | 67.68% |
| P-glycoprotein substrate | + | 0.5904 | 59.04% |
| CYP3A4 substrate | + | 0.6614 | 66.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8946 | 89.46% |
| CYP3A4 inhibition | - | 0.7580 | 75.80% |
| CYP2C9 inhibition | - | 0.5338 | 53.38% |
| CYP2C19 inhibition | - | 0.5171 | 51.71% |
| CYP2D6 inhibition | - | 0.9075 | 90.75% |
| CYP1A2 inhibition | - | 0.6445 | 64.45% |
| CYP2C8 inhibition | + | 0.5400 | 54.00% |
| CYP inhibitory promiscuity | + | 0.8754 | 87.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Danger | 0.4061 | 40.61% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9633 | 96.33% |
| Skin irritation | - | 0.7874 | 78.74% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8527 | 85.27% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6054 | 60.54% |
| skin sensitisation | - | 0.8416 | 84.16% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7472 | 74.72% |
| Acute Oral Toxicity (c) | III | 0.4784 | 47.84% |
| Estrogen receptor binding | + | 0.6915 | 69.15% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | + | 0.6458 | 64.58% |
| Glucocorticoid receptor binding | + | 0.8282 | 82.82% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7750 | 77.50% |
| Honey bee toxicity | - | 0.7052 | 70.52% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9661 | 96.61% |
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 | 98.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.93% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.11% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.72% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.78% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.07% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.74% | 97.64% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.68% | 96.47% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.23% | 94.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.04% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.76% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683451 |
| LOTUS | LTS0149538 |
| wikiData | Q105379101 |