Cochlearol M
| Internal ID | 011c5fe1-521f-4a3a-8e45-c60b72925aab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2Z,5E,9S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-9-hydroxy-6,10-dimethylundeca-2,5,10-trienoic acid |
| SMILES (Canonical) | CC(=C)C(CCC(=CCC=C(CC(=O)C1=C(C=CC(=C1)O)O)C(=O)O)C)O |
| SMILES (Isomeric) | CC(=C)[C@H](CC/C(=C/C/C=C(/CC(=O)C1=C(C=CC(=C1)O)O)\C(=O)O)/C)O |
| InChI | InChI=1S/C21H26O6/c1-13(2)18(23)9-7-14(3)5-4-6-15(21(26)27)11-20(25)17-12-16(22)8-10-19(17)24/h5-6,8,10,12,18,22-24H,1,4,7,9,11H2,2-3H3,(H,26,27)/b14-5+,15-6-/t18-/m0/s1 |
| InChI Key | ALCIXJMOMQJJQK-XWIMPISDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.8356 | 83.56% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8862 | 88.62% |
| OATP2B1 inhibitior | + | 0.5692 | 56.92% |
| OATP1B1 inhibitior | + | 0.8829 | 88.29% |
| OATP1B3 inhibitior | + | 0.9091 | 90.91% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6692 | 66.92% |
| P-glycoprotein inhibitior | - | 0.7502 | 75.02% |
| P-glycoprotein substrate | - | 0.6796 | 67.96% |
| CYP3A4 substrate | + | 0.5084 | 50.84% |
| CYP2C9 substrate | - | 0.5868 | 58.68% |
| CYP2D6 substrate | - | 0.8747 | 87.47% |
| CYP3A4 inhibition | + | 0.5435 | 54.35% |
| CYP2C9 inhibition | - | 0.7929 | 79.29% |
| CYP2C19 inhibition | - | 0.6799 | 67.99% |
| CYP2D6 inhibition | - | 0.8442 | 84.42% |
| CYP1A2 inhibition | - | 0.5939 | 59.39% |
| CYP2C8 inhibition | - | 0.7597 | 75.97% |
| CYP inhibitory promiscuity | - | 0.9097 | 90.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7555 | 75.55% |
| Carcinogenicity (trinary) | Non-required | 0.7284 | 72.84% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8261 | 82.61% |
| Skin irritation | - | 0.6716 | 67.16% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.5841 | 58.41% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6798 | 67.98% |
| Acute Oral Toxicity (c) | III | 0.4110 | 41.10% |
| Estrogen receptor binding | + | 0.6569 | 65.69% |
| Androgen receptor binding | - | 0.5232 | 52.32% |
| Thyroid receptor binding | + | 0.6351 | 63.51% |
| Glucocorticoid receptor binding | + | 0.6215 | 62.15% |
| Aromatase binding | - | 0.5289 | 52.89% |
| PPAR gamma | + | 0.8369 | 83.69% |
| Honey bee toxicity | - | 0.8790 | 87.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| 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 | 98.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.63% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.76% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.37% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.14% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.63% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.72% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.63% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.58% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.41% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.25% | 99.15% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.21% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.69% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.10% | 90.00% |
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 | 146683312 |
| LOTUS | LTS0239673 |
| wikiData | Q104914003 |