10-Phenyl-[11]-cytochalasan E
| Internal ID | ee4f9229-47f8-4d9b-a57d-de1733d2fb74 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | [(1S,4R,5S,7S,9Z,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadec-9-en-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H39NO6/c1-17-10-9-13-22-27(34)19(3)18(2)26-23(14-21-11-7-6-8-12-21)31-28(35)30(22,26)24(33)15-25(37-20(4)32)29(5,36)16-17/h6-9,11-13,17-18,22-23,25-27,34,36H,3,10,14-16H2,1-2,4-5H3,(H,31,35)/b13-9-/t17-,18+,22-,23-,25+,26-,27+,29-,30-/m0/s1 |
| InChI Key | YQTLQXJVBUFVDY-RXUIYFKQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H39NO6 |
| Molecular Weight | 509.60 g/mol |
| Exact Mass | 509.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10-Phenyl-[11]-cytochalasan E](https://plantaedb.com/storage/docs/compounds/2023/11/10-phenyl-11-cytochalasan-e.jpg "2D Structure of 10-Phenyl-[11]-cytochalasan E")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.7670 | 76.70% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.7025 | 70.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8372 | 83.72% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8721 | 87.21% |
| P-glycoprotein inhibitior | - | 0.6629 | 66.29% |
| P-glycoprotein substrate | + | 0.6160 | 61.60% |
| CYP3A4 substrate | + | 0.7116 | 71.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8427 | 84.27% |
| CYP3A4 inhibition | - | 0.6824 | 68.24% |
| CYP2C9 inhibition | - | 0.7875 | 78.75% |
| CYP2C19 inhibition | - | 0.7397 | 73.97% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.8515 | 85.15% |
| CYP2C8 inhibition | + | 0.6983 | 69.83% |
| CYP inhibitory promiscuity | + | 0.5494 | 54.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4353 | 43.53% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9663 | 96.63% |
| Skin irritation | - | 0.7130 | 71.30% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4550 | 45.50% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5275 | 52.75% |
| skin sensitisation | - | 0.8496 | 84.96% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5820 | 58.20% |
| Acute Oral Toxicity (c) | III | 0.4052 | 40.52% |
| Estrogen receptor binding | + | 0.7359 | 73.59% |
| Androgen receptor binding | + | 0.6373 | 63.73% |
| Thyroid receptor binding | + | 0.5229 | 52.29% |
| Glucocorticoid receptor binding | + | 0.8021 | 80.21% |
| Aromatase binding | + | 0.6362 | 63.62% |
| PPAR gamma | + | 0.6834 | 68.34% |
| Honey bee toxicity | - | 0.7108 | 71.08% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 | 99.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.97% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.42% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.79% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.58% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.53% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.93% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.79% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.48% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.96% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.51% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.22% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.12% | 99.17% |
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 | 139586237 |
| LOTUS | LTS0187462 |
| wikiData | Q77502008 |