(+/-)-cochlearin C
| Internal ID | c8ba9ed7-4c96-44d5-85a6-8300f68ca2ef |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (10E)-20-hydroxy-11,15,15-trimethyl-5,16-dioxatricyclo[15.4.0.03,7]henicosa-1(17),3(7),10,18,20-pentaen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O4/c1-15-6-4-8-19-17(14-25-21(19)24)12-16-13-18(23)9-10-20(16)26-22(2,3)11-5-7-15/h6,9-10,13,23H,4-5,7-8,11-12,14H2,1-3H3/b15-6+ |
| InChI Key | KQCVKFGLFAQKJJ-GIDUJCDVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O4 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEBI:217809 |
| (10E)-20-hydroxy-11,15,15-trimethyl-5,16-dioxatricyclo[15.4.0.03,7]henicosa-1(17),3(7),10,18,20-pentaen-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.7524 | 75.24% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8672 | 86.72% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8406 | 84.06% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8728 | 87.28% |
| P-glycoprotein inhibitior | - | 0.5394 | 53.94% |
| P-glycoprotein substrate | - | 0.7638 | 76.38% |
| CYP3A4 substrate | + | 0.6508 | 65.08% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8276 | 82.76% |
| CYP3A4 inhibition | - | 0.6294 | 62.94% |
| CYP2C9 inhibition | - | 0.6448 | 64.48% |
| CYP2C19 inhibition | - | 0.6037 | 60.37% |
| CYP2D6 inhibition | - | 0.8004 | 80.04% |
| CYP1A2 inhibition | + | 0.6989 | 69.89% |
| CYP2C8 inhibition | + | 0.5427 | 54.27% |
| CYP inhibitory promiscuity | - | 0.7696 | 76.96% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5360 | 53.60% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8826 | 88.26% |
| Skin irritation | - | 0.6849 | 68.49% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4706 | 47.06% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6678 | 66.78% |
| skin sensitisation | - | 0.7761 | 77.61% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7317 | 73.17% |
| Acute Oral Toxicity (c) | III | 0.6060 | 60.60% |
| Estrogen receptor binding | + | 0.7659 | 76.59% |
| Androgen receptor binding | + | 0.7266 | 72.66% |
| Thyroid receptor binding | + | 0.5950 | 59.50% |
| Glucocorticoid receptor binding | + | 0.6351 | 63.51% |
| Aromatase binding | + | 0.5515 | 55.15% |
| PPAR gamma | + | 0.7210 | 72.10% |
| Honey bee toxicity | - | 0.8568 | 85.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 99.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.54% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.18% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.87% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.03% | 89.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 88.88% | 91.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.35% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.92% | 90.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.88% | 98.35% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.70% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.95% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.48% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.00% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684352 |
| LOTUS | LTS0197663 |
| wikiData | Q105144483 |