(+)-cochlactone A
| Internal ID | 54f0ed74-eb00-4bec-b64f-1ca3cf30449d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (1S,6S,9S)-9-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-5,5-dimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O5/c1-19(2)7-3-8-21-12-20(18(25)26-21,9-6-17(19)21)11-16(24)14-10-13(22)4-5-15(14)23/h4-5,10,17,22-23H,3,6-9,11-12H2,1-2H3/t17-,20+,21-/m0/s1 |
| InChI Key | FXMUSHRKJDUFQJ-WMQCIHAUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL5178229 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9740 | 97.40% |
| Caco-2 | - | 0.5805 | 58.05% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8425 | 84.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8059 | 80.59% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6499 | 64.99% |
| P-glycoprotein inhibitior | - | 0.7324 | 73.24% |
| P-glycoprotein substrate | - | 0.7575 | 75.75% |
| CYP3A4 substrate | + | 0.6321 | 63.21% |
| CYP2C9 substrate | + | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.7665 | 76.65% |
| CYP2C9 inhibition | - | 0.7436 | 74.36% |
| CYP2C19 inhibition | - | 0.8062 | 80.62% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.6815 | 68.15% |
| CYP2C8 inhibition | + | 0.6322 | 63.22% |
| CYP inhibitory promiscuity | - | 0.8409 | 84.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6381 | 63.81% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.8474 | 84.74% |
| Skin irritation | - | 0.6570 | 65.70% |
| Skin corrosion | - | 0.8854 | 88.54% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4557 | 45.57% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5129 | 51.29% |
| skin sensitisation | - | 0.8877 | 88.77% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6127 | 61.27% |
| Acute Oral Toxicity (c) | III | 0.3222 | 32.22% |
| Estrogen receptor binding | + | 0.8042 | 80.42% |
| Androgen receptor binding | + | 0.7594 | 75.94% |
| Thyroid receptor binding | + | 0.7432 | 74.32% |
| Glucocorticoid receptor binding | + | 0.7324 | 73.24% |
| Aromatase binding | + | 0.7624 | 76.24% |
| PPAR gamma | + | 0.7197 | 71.97% |
| Honey bee toxicity | - | 0.9196 | 91.96% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 | 99.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.41% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.43% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.03% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.90% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.63% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.79% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.10% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.55% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.18% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.09% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591442 |
| LOTUS | LTS0233785 |
| wikiData | Q105004067 |