Cytochalasin B6
| Internal ID | 498fbfc7-617d-47ea-b754-cb94065f5a00 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans > Cytochalasins |
| IUPAC Name | (1S,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicos-12-ene-3,6,21-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,23-24,26-27,33H,3,7,9-10,13,15-17H2,1-2H3,(H,30,34)/b14-8+/t18-,19-,23+,24+,26+,27-,29-/m1/s1 |
| InChI Key | WXIPPGRNMKMGML-YPCMEHOXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H37NO5 |
| Molecular Weight | 479.60 g/mol |
| Exact Mass | 479.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| YYX6WE5JYV |
| 21,22-Dihydrocytochalasin-a |
| 21,22-Dihydrocytochalasin A |
| (9R,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-13-hydroxy-9,15-dimethyl-14-methylidene-2H,3H,4H,5H,6H,7H,8H,9H,10H,12ah,13H,14H,15H,15ah,16H,17H,18H-oxacyclotetradeca(3,2-d)isoindole-2,5,18-trione |
| 24-Oxa(14)cytochalasa-6(12),13-diene-1,20,23-trione, 7-hydroxy-16-methyl-10-phenyl-, (7S,13E,16R)- |
| 82239-94-9 |
| UNII-YYX6WE5JYV |
| CHEMBL3403485 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | - | 0.8206 | 82.06% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.5429 | 54.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8441 | 84.41% |
| OATP1B3 inhibitior | + | 0.9164 | 91.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6572 | 65.72% |
| BSEP inhibitior | + | 0.8739 | 87.39% |
| P-glycoprotein inhibitior | - | 0.7870 | 78.70% |
| P-glycoprotein substrate | + | 0.5661 | 56.61% |
| CYP3A4 substrate | + | 0.6698 | 66.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8226 | 82.26% |
| CYP3A4 inhibition | - | 0.7024 | 70.24% |
| CYP2C9 inhibition | - | 0.8708 | 87.08% |
| CYP2C19 inhibition | - | 0.8275 | 82.75% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | - | 0.8206 | 82.06% |
| CYP2C8 inhibition | + | 0.6620 | 66.20% |
| CYP inhibitory promiscuity | - | 0.7611 | 76.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Danger | 0.4426 | 44.26% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9727 | 97.27% |
| Skin irritation | - | 0.7044 | 70.44% |
| Skin corrosion | - | 0.9186 | 91.86% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7158 | 71.58% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5793 | 57.93% |
| skin sensitisation | - | 0.8123 | 81.23% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6327 | 63.27% |
| Acute Oral Toxicity (c) | III | 0.4941 | 49.41% |
| Estrogen receptor binding | + | 0.6623 | 66.23% |
| Androgen receptor binding | + | 0.6456 | 64.56% |
| Thyroid receptor binding | - | 0.5385 | 53.85% |
| Glucocorticoid receptor binding | + | 0.8245 | 82.45% |
| Aromatase binding | + | 0.5859 | 58.59% |
| PPAR gamma | + | 0.6466 | 64.66% |
| Honey bee toxicity | - | 0.8045 | 80.45% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9800 | 98.00% |
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 | 99.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.60% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.82% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.64% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.22% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.83% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.88% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.03% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.01% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.40% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.86% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 118729818 |
| LOTUS | LTS0139937 |
| wikiData | Q105314665 |