Cytochalasin Z25
| Internal ID | 8936b3e0-529b-43c0-b3b8-f35bb0b4c5db |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1R,4E,6R,8S,10E,12S,15S,16S,17S)-7-hydroxy-17-[(4-hydroxyphenyl)methyl]-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35NO5/c1-16-6-5-7-21-14-18(3)19(4)25-23(15-20-9-11-22(30)12-10-20)29-27(33)28(21,25)34-24(31)13-8-17(2)26(16)32/h5,7-14,16-17,19,21,23,25-26,30,32H,6,15H2,1-4H3,(H,29,33)/b7-5+,13-8+/t16-,17+,19+,21-,23-,25-,26?,28+/m0/s1 |
| InChI Key | SPWDDTRKTNRBSL-XNGFQOLTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H35NO5 |
| Molecular Weight | 465.60 g/mol |
| Exact Mass | 465.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (1R,4E,6R,8S,10E,12S,15S,16S,17S)-7-hydroxy-17-[(4-hydroxyphenyl)methyl]-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione |
| (1R,4E,6R,8S,10E,12S,15S,16S,17S)-7-hydroxy-17-((4-hydroxyphenyl)methyl)-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo(10.7.0.01,16)nonadeca-4,10,13-triene-3,19-dione |
| RefChem:130358 |
| CHEBI:205176 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.6544 | 65.44% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Plasma membrane | 0.4777 | 47.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8153 | 81.53% |
| OATP1B3 inhibitior | + | 0.9191 | 91.91% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8797 | 87.97% |
| P-glycoprotein inhibitior | + | 0.5806 | 58.06% |
| P-glycoprotein substrate | + | 0.6864 | 68.64% |
| CYP3A4 substrate | + | 0.6808 | 68.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8672 | 86.72% |
| CYP3A4 inhibition | - | 0.8550 | 85.50% |
| CYP2C9 inhibition | - | 0.6616 | 66.16% |
| CYP2C19 inhibition | - | 0.7777 | 77.77% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.8353 | 83.53% |
| CYP2C8 inhibition | + | 0.6762 | 67.62% |
| CYP inhibitory promiscuity | + | 0.6359 | 63.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.4612 | 46.12% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9647 | 96.47% |
| Skin irritation | - | 0.7502 | 75.02% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7250 | 72.50% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5060 | 50.60% |
| skin sensitisation | - | 0.7929 | 79.29% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7557 | 75.57% |
| Acute Oral Toxicity (c) | III | 0.4462 | 44.62% |
| Estrogen receptor binding | + | 0.7343 | 73.43% |
| Androgen receptor binding | + | 0.7322 | 73.22% |
| Thyroid receptor binding | + | 0.5950 | 59.50% |
| Glucocorticoid receptor binding | + | 0.8192 | 81.92% |
| Aromatase binding | + | 0.6623 | 66.23% |
| PPAR gamma | + | 0.7239 | 72.39% |
| Honey bee toxicity | - | 0.7501 | 75.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9431 | 94.31% |
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 | 98.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.69% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.94% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.66% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.21% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.25% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.96% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.80% | 85.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.94% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.68% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.70% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.81% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.15% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.25% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139585442 |
| LOTUS | LTS0271163 |
| wikiData | Q77422583 |