Cladosin C (major tautomer)
| Internal ID | 9b0a588b-2ea8-4b02-8f94-0c6b1e7682a9 |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids |
| IUPAC Name | 4-hydroxy-3-[(E,5S)-5-hydroxyhex-2-enimidoyl]-5-propan-2-ylidenepyrrol-2-one |
| SMILES (Canonical) | CC(CC=CC(=N)C1=C(C(=C(C)C)NC1=O)O)O |
| SMILES (Isomeric) | C[C@@H](C/C=C/C(=N)C1=C(C(=C(C)C)NC1=O)O)O |
| InChI | InChI=1S/C13H18N2O3/c1-7(2)11-12(17)10(13(18)15-11)9(14)6-4-5-8(3)16/h4,6,8,14,16-17H,5H2,1-3H3,(H,15,18)/b6-4+,14-9?/t8-/m0/s1 |
| InChI Key | NRYAZWLSPQPXOQ-KWXKUKOQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H18N2O3 |
| Molecular Weight | 250.29 g/mol |
| Exact Mass | 250.13174244 g/mol |
| Topological Polar Surface Area (TPSA) | 93.40 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL3109433 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9177 | 91.77% |
| Caco-2 | - | 0.5341 | 53.41% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6390 | 63.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8527 | 85.27% |
| P-glycoprotein inhibitior | - | 0.9136 | 91.36% |
| P-glycoprotein substrate | - | 0.8484 | 84.84% |
| CYP3A4 substrate | - | 0.5564 | 55.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.8747 | 87.47% |
| CYP2C9 inhibition | - | 0.7948 | 79.48% |
| CYP2C19 inhibition | - | 0.7522 | 75.22% |
| CYP2D6 inhibition | - | 0.9141 | 91.41% |
| CYP1A2 inhibition | - | 0.7941 | 79.41% |
| CYP2C8 inhibition | - | 0.9592 | 95.92% |
| CYP inhibitory promiscuity | - | 0.6743 | 67.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5740 | 57.40% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.8226 | 82.26% |
| Skin irritation | - | 0.7771 | 77.71% |
| Skin corrosion | - | 0.9154 | 91.54% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7477 | 74.77% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8026 | 80.26% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7374 | 73.74% |
| Acute Oral Toxicity (c) | III | 0.4843 | 48.43% |
| Estrogen receptor binding | + | 0.5998 | 59.98% |
| Androgen receptor binding | - | 0.6064 | 60.64% |
| Thyroid receptor binding | + | 0.5764 | 57.64% |
| Glucocorticoid receptor binding | - | 0.5935 | 59.35% |
| Aromatase binding | + | 0.6893 | 68.93% |
| PPAR gamma | + | 0.6141 | 61.41% |
| Honey bee toxicity | - | 0.9067 | 90.67% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.6354 | 63.54% |
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 | 96.17% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.78% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.91% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.29% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.07% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.74% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.04% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.65% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.00% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.26% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.56% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.33% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.31% | 90.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.19% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
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 | 136249374 |
| LOTUS | LTS0194479 |
| wikiData | Q75069013 |