Cochliobolic Acid
| Internal ID | 491055f2-f35b-4230-8c0a-52163fd59b22 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | (2R,3R,5S)-3-hydroxy-5-[(1E,3E,5E,7E,9E,11E,15E)-17-methyl-13,14-dioxononadeca-1,3,5,7,9,11,15-heptaenyl]oxolane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O6/c1-3-19(2)16-17-22(27)21(26)15-13-11-9-7-5-4-6-8-10-12-14-20-18-23(28)24(31-20)25(29)30/h4-17,19-20,23-24,28H,3,18H2,1-2H3,(H,29,30)/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+,17-16+/t19?,20-,23-,24-/m1/s1 |
| InChI Key | UWFRQOWLUPERFN-WUSQRGMKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H30O6 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| 185846-15-5 |
| CHEMBL464721 |
| 2-Furancarboxylic acid, tetrahydro-3-hydroxy-5-(17-methyl-13,14-dioxo-1,3,5,7,9,11,15-nonadecaheptaenyl)-, (2alpha,3beta,5alpha(1E,3E,5E,7E,9E,11E,15E))-(partial)- |
| (2R,3R,5S)-3-hydroxy-5-[(1E,3E,5E,7E,9E,11E,15E)-17-methyl-13,14-dioxononadeca-1,3,5,7,9,11,15-heptaenyl]oxolane-2-carboxylic acid |
| BDBM50292386 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7509 | 75.09% |
| Caco-2 | - | 0.6979 | 69.79% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5843 | 58.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8634 | 86.34% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7409 | 74.09% |
| P-glycoprotein inhibitior | + | 0.6563 | 65.63% |
| P-glycoprotein substrate | - | 0.7878 | 78.78% |
| CYP3A4 substrate | + | 0.5143 | 51.43% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8974 | 89.74% |
| CYP3A4 inhibition | - | 0.7460 | 74.60% |
| CYP2C9 inhibition | - | 0.8983 | 89.83% |
| CYP2C19 inhibition | - | 0.8390 | 83.90% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.9231 | 92.31% |
| CYP2C8 inhibition | - | 0.8016 | 80.16% |
| CYP inhibitory promiscuity | - | 0.9141 | 91.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6060 | 60.60% |
| Eye corrosion | - | 0.9616 | 96.16% |
| Eye irritation | - | 0.9587 | 95.87% |
| Skin irritation | - | 0.6183 | 61.83% |
| Skin corrosion | - | 0.7949 | 79.49% |
| Ames mutagenesis | - | 0.6447 | 64.47% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8077 | 80.77% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | - | 0.5152 | 51.52% |
| skin sensitisation | - | 0.8057 | 80.57% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7403 | 74.03% |
| Acute Oral Toxicity (c) | III | 0.5190 | 51.90% |
| Estrogen receptor binding | + | 0.7098 | 70.98% |
| Androgen receptor binding | - | 0.6089 | 60.89% |
| Thyroid receptor binding | + | 0.5883 | 58.83% |
| Glucocorticoid receptor binding | + | 0.5617 | 56.17% |
| Aromatase binding | + | 0.5885 | 58.85% |
| PPAR gamma | + | 0.7137 | 71.37% |
| Honey bee toxicity | - | 0.8434 | 84.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7517 | 75.17% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.10% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.14% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.31% | 95.93% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.73% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.69% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.65% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.38% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.99% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.88% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.76% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.00% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.95% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.49% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6450172 |
| LOTUS | LTS0007949 |
| wikiData | Q105280331 |