Cyclopiamide E
| Internal ID | 5f695735-aa2d-43bc-898f-4b2d817c754d |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.02,10.03,8.016,19]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H17N3O2/c1-10-8-14(24)23-18(21-10)16-12(20(23,2)3)9-11-6-5-7-13-15(11)17(16)19(25)22(13)4/h5-9H,1-4H3 |
| InChI Key | HWVSEBJIGPDHQU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H17N3O2 |
| Molecular Weight | 331.40 g/mol |
| Exact Mass | 331.132076794 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEMBL4060867 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | + | 0.8168 | 81.68% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7558 | 75.58% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8943 | 89.43% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7569 | 75.69% |
| BSEP inhibitior | + | 0.6722 | 67.22% |
| P-glycoprotein inhibitior | - | 0.7207 | 72.07% |
| P-glycoprotein substrate | - | 0.7488 | 74.88% |
| CYP3A4 substrate | + | 0.5982 | 59.82% |
| CYP2C9 substrate | - | 0.5025 | 50.25% |
| CYP2D6 substrate | - | 0.8915 | 89.15% |
| CYP3A4 inhibition | - | 0.6473 | 64.73% |
| CYP2C9 inhibition | + | 0.5178 | 51.78% |
| CYP2C19 inhibition | - | 0.7845 | 78.45% |
| CYP2D6 inhibition | - | 0.9075 | 90.75% |
| CYP1A2 inhibition | + | 0.7028 | 70.28% |
| CYP2C8 inhibition | - | 0.7199 | 71.99% |
| CYP inhibitory promiscuity | - | 0.7294 | 72.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5130 | 51.30% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9546 | 95.46% |
| Skin irritation | - | 0.8339 | 83.39% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | + | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4498 | 44.98% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8969 | 89.69% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6234 | 62.34% |
| Acute Oral Toxicity (c) | II | 0.4972 | 49.72% |
| Estrogen receptor binding | + | 0.8159 | 81.59% |
| Androgen receptor binding | + | 0.6793 | 67.93% |
| Thyroid receptor binding | + | 0.7193 | 71.93% |
| Glucocorticoid receptor binding | + | 0.7989 | 79.89% |
| Aromatase binding | + | 0.7039 | 70.39% |
| PPAR gamma | + | 0.5833 | 58.33% |
| Honey bee toxicity | - | 0.8904 | 89.04% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7146 | 71.46% |
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 | 96.20% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.07% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.44% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.79% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.73% | 93.65% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.48% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.33% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.48% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.30% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.46% | 93.40% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.93% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.05% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.17% | 94.75% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.17% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.32% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122218855 |
| LOTUS | LTS0106641 |
| wikiData | Q104168483 |