Cytochalazin Z3
| Internal ID | 39ae2e26-9a09-4f9e-b43b-9f6f25ea91a2 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans > Cytochalasins |
| IUPAC Name | (1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-7,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H37NO5/c1-18-9-7-13-23-27(33)20(3)19(2)26-24(17-21-10-5-4-6-11-21)30-28(34)29(23,26)35-25(32)14-8-12-22(31)16-15-18/h4-8,10-11,13-14,18-19,22-24,26-27,31,33H,3,9,12,15-17H2,1-2H3,(H,30,34)/b13-7+,14-8+/t18-,19+,22?,23-,24-,26-,27+,29+/m0/s1 |
| InChI Key | CKKNSYUDGHWTMW-FGZYXACLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H37NO5 |
| Molecular Weight | 479.60 g/mol |
| Exact Mass | 479.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| Cytochalasin Z3 |
| CHEMBL2253154 |
| CHEBI:222193 |
| (1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-7,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | - | 0.7978 | 79.78% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Plasma membrane | 0.4723 | 47.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8354 | 83.54% |
| OATP1B3 inhibitior | + | 0.9172 | 91.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.7058 | 70.58% |
| P-glycoprotein inhibitior | - | 0.7087 | 70.87% |
| P-glycoprotein substrate | + | 0.6491 | 64.91% |
| CYP3A4 substrate | + | 0.6780 | 67.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.7521 | 75.21% |
| CYP2C9 inhibition | - | 0.8584 | 85.84% |
| CYP2C19 inhibition | - | 0.8320 | 83.20% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.8482 | 84.82% |
| CYP2C8 inhibition | + | 0.6114 | 61.14% |
| CYP inhibitory promiscuity | - | 0.7151 | 71.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Danger | 0.4375 | 43.75% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9706 | 97.06% |
| Skin irritation | - | 0.7155 | 71.55% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7572 | 75.72% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5585 | 55.85% |
| skin sensitisation | - | 0.8149 | 81.49% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5737 | 57.37% |
| Acute Oral Toxicity (c) | III | 0.4967 | 49.67% |
| Estrogen receptor binding | + | 0.6926 | 69.26% |
| Androgen receptor binding | + | 0.6525 | 65.25% |
| Thyroid receptor binding | - | 0.5409 | 54.09% |
| Glucocorticoid receptor binding | + | 0.7747 | 77.47% |
| Aromatase binding | + | 0.6530 | 65.30% |
| PPAR gamma | + | 0.7211 | 72.11% |
| Honey bee toxicity | - | 0.7981 | 79.81% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 | 99.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.27% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.18% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.11% | 93.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.47% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.90% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.86% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.41% | 90.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.52% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76322840 |
| LOTUS | LTS0064846 |
| wikiData | Q77506458 |