Corallocin A
| Internal ID | 8c9fa6ed-4079-44e9-8451-ec156274c477 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (2E,6E)-8-(4-hydroxy-6-methoxy-1-oxo-3H-2-benzofuran-5-yl)-2,6-dimethylocta-2,6-dienoic acid |
| SMILES (Canonical) | CC(=CCC1=C(C=C2C(=C1O)COC2=O)OC)CCC=C(C)C(=O)O |
| SMILES (Isomeric) | C/C(=C\CC1=C(C=C2C(=C1O)COC2=O)OC)/CC/C=C(\C)/C(=O)O |
| InChI | InChI=1S/C19H22O6/c1-11(5-4-6-12(2)18(21)22)7-8-13-16(24-3)9-14-15(17(13)20)10-25-19(14)23/h6-7,9,20H,4-5,8,10H2,1-3H3,(H,21,22)/b11-7+,12-6+ |
| InChI Key | SJLLKLUVRUWXCJ-IAVOFVOCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H22O6 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| PEK5Y96D9R |
| CHEMBL3930111 |
| (2E,6E)-8-(1,3-Dihydro-4-hydroxy-6-methoxy-1-oxo-5-isobenzofuranyl)-2,6-dimethyl-2,6-octadienoic acid |
| 2,6-Octadienoic acid, 8-(1,3-dihydro-4-hydroxy-6-methoxy-1-oxo-5-isobenzofuranyl)-2,6-dimethyl-, (2E,6E)- |
| 2002492-43-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.5146 | 51.46% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8622 | 86.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7739 | 77.39% |
| P-glycoprotein inhibitior | - | 0.7311 | 73.11% |
| P-glycoprotein substrate | - | 0.7821 | 78.21% |
| CYP3A4 substrate | + | 0.5926 | 59.26% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | + | 0.7702 | 77.02% |
| CYP2C9 inhibition | - | 0.6892 | 68.92% |
| CYP2C19 inhibition | - | 0.7176 | 71.76% |
| CYP2D6 inhibition | - | 0.8683 | 86.83% |
| CYP1A2 inhibition | + | 0.9504 | 95.04% |
| CYP2C8 inhibition | + | 0.4813 | 48.13% |
| CYP inhibitory promiscuity | + | 0.5336 | 53.36% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6684 | 66.84% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.7670 | 76.70% |
| Skin irritation | - | 0.8606 | 86.06% |
| Skin corrosion | - | 0.9610 | 96.10% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5583 | 55.83% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6306 | 63.06% |
| skin sensitisation | - | 0.8272 | 82.72% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8886 | 88.86% |
| Acute Oral Toxicity (c) | II | 0.6389 | 63.89% |
| Estrogen receptor binding | + | 0.7684 | 76.84% |
| Androgen receptor binding | + | 0.6369 | 63.69% |
| Thyroid receptor binding | + | 0.5447 | 54.47% |
| Glucocorticoid receptor binding | + | 0.7400 | 74.00% |
| Aromatase binding | + | 0.6374 | 63.74% |
| PPAR gamma | + | 0.6515 | 65.15% |
| Honey bee toxicity | - | 0.8780 | 87.80% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 94.73% | 98.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.21% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.58% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.83% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.79% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.26% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.79% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.99% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.59% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.58% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.49% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.14% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.84% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.67% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.36% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.01% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.77% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132524618 |
| LOTUS | LTS0246859 |
| wikiData | Q105254403 |