Cytochalasin Z(22)
| Internal ID | dfb9cdd8-da55-4325-9aad-227eeddb8ecd |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,4Z,6R,8S,10Z,12S,13S,15R,16S,17S,18S)-18-benzyl-6-hydroxy-6,8,15,16-tetramethyl-2,14-dioxa-19-azatetracyclo[10.8.0.01,17.013,15]icosa-4,10-diene-3,7,20-trione |
| SMILES (Canonical) | CC1CC=CC2C3C(O3)(C(C4C2(C(=O)NC4CC5=CC=CC=C5)OC(=O)C=CC(C1=O)(C)O)C)C |
| SMILES (Isomeric) | C[C@H]1C/C=C\[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)N[C@H]4CC5=CC=CC=C5)OC(=O)/C=C\[C@@](C1=O)(C)O)C)C |
| InChI | InChI=1S/C28H33NO6/c1-16-9-8-12-19-24-27(4,35-24)17(2)22-20(15-18-10-6-5-7-11-18)29-25(32)28(19,22)34-21(30)13-14-26(3,33)23(16)31/h5-8,10-14,16-17,19-20,22,24,33H,9,15H2,1-4H3,(H,29,32)/b12-8-,14-13-/t16-,17-,19-,20-,22-,24-,26+,27+,28-/m0/s1 |
| InChI Key | DTAVTQJLWLBHID-LUYIHMGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H33NO6 |
| Molecular Weight | 479.60 g/mol |
| Exact Mass | 479.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9181 | 91.81% |
| Caco-2 | - | 0.6588 | 65.88% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Plasma membrane | 0.5596 | 55.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8380 | 83.80% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9118 | 91.18% |
| P-glycoprotein inhibitior | + | 0.7486 | 74.86% |
| P-glycoprotein substrate | + | 0.6870 | 68.70% |
| CYP3A4 substrate | + | 0.6744 | 67.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8778 | 87.78% |
| CYP3A4 inhibition | - | 0.8353 | 83.53% |
| CYP2C9 inhibition | - | 0.7790 | 77.90% |
| CYP2C19 inhibition | - | 0.8314 | 83.14% |
| CYP2D6 inhibition | - | 0.9148 | 91.48% |
| CYP1A2 inhibition | - | 0.8989 | 89.89% |
| CYP2C8 inhibition | + | 0.6339 | 63.39% |
| CYP inhibitory promiscuity | - | 0.5261 | 52.61% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4551 | 45.51% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9611 | 96.11% |
| Skin irritation | - | 0.7534 | 75.34% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3663 | 36.63% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5412 | 54.12% |
| skin sensitisation | - | 0.8170 | 81.70% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5906 | 59.06% |
| Acute Oral Toxicity (c) | I | 0.6326 | 63.26% |
| Estrogen receptor binding | + | 0.7372 | 73.72% |
| Androgen receptor binding | + | 0.6964 | 69.64% |
| Thyroid receptor binding | + | 0.6391 | 63.91% |
| Glucocorticoid receptor binding | + | 0.8249 | 82.49% |
| Aromatase binding | + | 0.5862 | 58.62% |
| PPAR gamma | + | 0.7398 | 73.98% |
| Honey bee toxicity | - | 0.7479 | 74.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8859 | 88.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.27% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.21% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.24% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.72% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.42% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.16% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.02% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.77% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.68% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.48% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.72% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.67% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587828 |
| LOTUS | LTS0059220 |
| wikiData | Q77624917 |