Cyclopiamide F
| Internal ID | 4a96dae1-8577-4ebe-b276-7ce9ea2ec8a6 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5,5-dimethyl-4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9,11-pentaene-3,14-dione |
| SMILES (Canonical) | CC1(C2=C(C3=C4C(=C2)C=CC=C4NC3=O)C(=O)N1)C |
| SMILES (Isomeric) | CC1(C2=C(C3=C4C(=C2)C=CC=C4NC3=O)C(=O)N1)C |
| InChI | InChI=1S/C15H12N2O2/c1-15(2)8-6-7-4-3-5-9-10(7)12(13(18)16-9)11(8)14(19)17-15/h3-6H,1-2H3,(H,16,18)(H,17,19) |
| InChI Key | VZKCBJBVWNWDOE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H12N2O2 |
| Molecular Weight | 252.27 g/mol |
| Exact Mass | 252.089877630 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.7460 | 74.60% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8611 | 86.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9340 | 93.40% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7415 | 74.15% |
| P-glycoprotein inhibitior | - | 0.9086 | 90.86% |
| P-glycoprotein substrate | - | 0.8776 | 87.76% |
| CYP3A4 substrate | + | 0.5256 | 52.56% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.8060 | 80.60% |
| CYP2C9 inhibition | - | 0.5555 | 55.55% |
| CYP2C19 inhibition | - | 0.8346 | 83.46% |
| CYP2D6 inhibition | - | 0.8464 | 84.64% |
| CYP1A2 inhibition | + | 0.5853 | 58.53% |
| CYP2C8 inhibition | - | 0.8103 | 81.03% |
| CYP inhibitory promiscuity | + | 0.5684 | 56.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8643 | 86.43% |
| Carcinogenicity (trinary) | Non-required | 0.4305 | 43.05% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8141 | 81.41% |
| Skin irritation | - | 0.8481 | 84.81% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5309 | 53.09% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8883 | 88.83% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7521 | 75.21% |
| Acute Oral Toxicity (c) | III | 0.5980 | 59.80% |
| Estrogen receptor binding | + | 0.8191 | 81.91% |
| Androgen receptor binding | + | 0.7939 | 79.39% |
| Thyroid receptor binding | + | 0.5982 | 59.82% |
| Glucocorticoid receptor binding | + | 0.7323 | 73.23% |
| Aromatase binding | + | 0.7117 | 71.17% |
| PPAR gamma | + | 0.6914 | 69.14% |
| Honey bee toxicity | - | 0.9222 | 92.22% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8526 | 85.26% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.47% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.16% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.38% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.20% | 94.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.49% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.30% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.85% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.98% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.53% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.67% | 93.03% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.14% | 85.30% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.63% | 96.39% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.58% | 83.82% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.16% | 96.67% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.27% | 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 | 122218856 |
| LOTUS | LTS0203314 |
| wikiData | Q77278856 |