Cladosporiumin E
| Internal ID | 87e166e0-7725-4cb7-95f2-6a1b0b81c183 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones |
| IUPAC Name | 4-hydroxy-3-[(E,5S)-5-hydroxyhex-2-enoyl]-5-propan-2-ylidenepyrrol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H17NO4/c1-7(2)11-12(17)10(13(18)14-11)9(16)6-4-5-8(3)15/h4,6,8,15,17H,5H2,1-3H3,(H,14,18)/b6-4+/t8-/m0/s1 |
| InChI Key | QQBDEWVAWPVHJR-JQTRYQTASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H17NO4 |
| Molecular Weight | 251.28 g/mol |
| Exact Mass | 251.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 4-hydroxy-3-[(E,5S)-5-hydroxyhex-2-enoyl]-5-propan-2-ylidenepyrrol-2-one |
| 4-hydroxy-3-((E,5S)-5-hydroxyhex-2-enoyl)-5-propan-2-ylidenepyrrol-2-one |
| RefChem:126742 |
| CHEBI:211342 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9339 | 93.39% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6744 | 67.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9149 | 91.49% |
| P-glycoprotein inhibitior | - | 0.9567 | 95.67% |
| P-glycoprotein substrate | - | 0.8505 | 85.05% |
| CYP3A4 substrate | - | 0.5561 | 55.61% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.9508 | 95.08% |
| CYP2C9 inhibition | - | 0.8511 | 85.11% |
| CYP2C19 inhibition | - | 0.8462 | 84.62% |
| CYP2D6 inhibition | - | 0.9185 | 91.85% |
| CYP1A2 inhibition | - | 0.8699 | 86.99% |
| CYP2C8 inhibition | - | 0.9604 | 96.04% |
| CYP inhibitory promiscuity | - | 0.9304 | 93.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5581 | 55.81% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.8702 | 87.02% |
| Skin irritation | - | 0.7869 | 78.69% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8511 | 85.11% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8470 | 84.70% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6785 | 67.85% |
| Acute Oral Toxicity (c) | III | 0.4882 | 48.82% |
| Estrogen receptor binding | - | 0.5921 | 59.21% |
| Androgen receptor binding | - | 0.6342 | 63.42% |
| Thyroid receptor binding | + | 0.5185 | 51.85% |
| Glucocorticoid receptor binding | - | 0.5132 | 51.32% |
| Aromatase binding | + | 0.6081 | 60.81% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9484 | 94.84% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6317 | 63.17% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.68% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.52% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.69% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.55% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.69% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.68% | 90.08% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.41% | 80.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.49% | 99.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.16% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.71% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.38% | 95.50% |
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 | 139590261 |
| LOTUS | LTS0059893 |
| wikiData | Q105225718 |