Cytochalasin V
| Internal ID | c269a0fc-3565-43b0-ac71-075c0c9adc43 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | (1R,4Z,11R,13Z,16S,18S,20S)-20-benzyl-16-hydroxy-11,18-dimethyl-17-methylidene-3,6,7,22-tetraoxo-2-oxa-21-azatricyclo[13.7.0.01,19]docosa-4,13-diene-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H35NO7/c1-18-9-7-13-23-28(36)20(3)19(2)27-24(15-21-11-5-4-6-12-21)32-30(38)31(23,27)39-29(37)22(17-33)16-26(35)25(34)14-8-10-18/h4-7,11-13,16-19,23-24,27-28,36H,3,8-10,14-15H2,1-2H3,(H,32,38)/b13-7-,22-16-/t18-,19+,23?,24-,27?,28+,31-/m0/s1 |
| InChI Key | RVLMWXCSXIUHIP-BKZNDJIASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H35NO7 |
| Molecular Weight | 533.60 g/mol |
| Exact Mass | 533.24135246 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (1R,4Z,11R,13Z,16S,18S,20S)-20-benzyl-16-hydroxy-11,18-dimethyl-17-methylidene-3,6,7,22-tetraoxo-2-oxa-21-azatricyclo[13.7.0.01,19]docosa-4,13-diene-4-carbaldehyde |
| (1R,4Z,11R,13Z,16S,18S,20S)-20-benzyl-16-hydroxy-11,18-dimethyl-17-methylidene-3,6,7,22-tetraoxo-2-oxa-21-azatricyclo(13.7.0.01,19)docosa-4,13-diene-4-carbaldehyde |
| RefChem:130341 |
| CHEBI:227364 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | - | 0.8479 | 84.79% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.5429 | 54.29% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.7978 | 79.78% |
| OATP1B3 inhibitior | + | 0.9164 | 91.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6572 | 65.72% |
| BSEP inhibitior | + | 0.8926 | 89.26% |
| P-glycoprotein inhibitior | - | 0.6054 | 60.54% |
| P-glycoprotein substrate | + | 0.6338 | 63.38% |
| CYP3A4 substrate | + | 0.6789 | 67.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8719 | 87.19% |
| 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 | + | 0.6964 | 69.64% |
| 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 | - | 0.9543 | 95.43% |
| Skin irritation | - | 0.7044 | 70.44% |
| Skin corrosion | - | 0.9186 | 91.86% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4216 | 42.16% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5418 | 54.18% |
| skin sensitisation | - | 0.8123 | 81.23% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5752 | 57.52% |
| Acute Oral Toxicity (c) | III | 0.4941 | 49.41% |
| Estrogen receptor binding | + | 0.6105 | 61.05% |
| Androgen receptor binding | + | 0.7204 | 72.04% |
| Thyroid receptor binding | - | 0.5431 | 54.31% |
| Glucocorticoid receptor binding | + | 0.8106 | 81.06% |
| Aromatase binding | - | 0.5301 | 53.01% |
| PPAR gamma | + | 0.7001 | 70.01% |
| Honey bee toxicity | - | 0.7357 | 73.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 | 99.12% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.50% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.33% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.61% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.65% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.50% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.54% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.50% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.12% | 90.71% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.62% | 96.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.07% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.16% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.86% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.16% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587961 |
| LOTUS | LTS0120774 |
| wikiData | Q105246097 |