Cochlearol O
| Internal ID | 63c6d26f-a752-4c3a-a19e-361831a42e46 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O6/c1-20(2)15-7-8-21(19(26)27,10-12(15)3-6-18(20)25)11-17(24)14-9-13(22)4-5-16(14)23/h3-5,9,15,18,22-23,25H,6-8,10-11H2,1-2H3,(H,26,27)/t15-,18+,21-/m1/s1 |
| InChI Key | VRNLFGHQVVPEKR-FYINFDKHSA-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 | 2.70 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| (2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid |
| (2R,4AR,6S)-2-(2-(2,5-dihydroxyphenyl)-2-oxoethyl)-6-hydroxy-5,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-2-carboxylate |
| (2R,4aR,6S)-2-(2-(2,5-dihydroxyphenyl)-2-oxoethyl)-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid |
| (2R,4AR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-2-carboxylate |
| RefChem:127334 |
| CHEBI:227613 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.6466 | 64.66% |
| Blood Brain Barrier | - | 0.5395 | 53.95% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9168 | 91.68% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8663 | 86.63% |
| OATP1B3 inhibitior | - | 0.2242 | 22.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8069 | 80.69% |
| BSEP inhibitior | + | 0.8693 | 86.93% |
| P-glycoprotein inhibitior | - | 0.8257 | 82.57% |
| P-glycoprotein substrate | - | 0.5847 | 58.47% |
| CYP3A4 substrate | + | 0.6106 | 61.06% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.8069 | 80.69% |
| CYP2C9 inhibition | - | 0.7829 | 78.29% |
| CYP2C19 inhibition | - | 0.7277 | 72.77% |
| CYP2D6 inhibition | - | 0.8794 | 87.94% |
| CYP1A2 inhibition | - | 0.5928 | 59.28% |
| CYP2C8 inhibition | + | 0.4629 | 46.29% |
| CYP inhibitory promiscuity | - | 0.8126 | 81.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.6576 | 65.76% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.8891 | 88.91% |
| Skin irritation | - | 0.5944 | 59.44% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5884 | 58.84% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5182 | 51.82% |
| skin sensitisation | - | 0.6901 | 69.01% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6494 | 64.94% |
| Acute Oral Toxicity (c) | I | 0.4703 | 47.03% |
| Estrogen receptor binding | + | 0.8152 | 81.52% |
| Androgen receptor binding | + | 0.7062 | 70.62% |
| Thyroid receptor binding | + | 0.6138 | 61.38% |
| Glucocorticoid receptor binding | + | 0.7870 | 78.70% |
| Aromatase binding | + | 0.6061 | 60.61% |
| PPAR gamma | + | 0.6627 | 66.27% |
| Honey bee toxicity | - | 0.8783 | 87.83% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 | 97.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.90% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.95% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.45% | 83.82% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.20% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.83% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.66% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.16% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.22% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.08% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.79% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.71% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.58% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.21% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.77% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.14% | 89.00% |
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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| PubChem | 146682400 |
| LOTUS | LTS0115399 |
| wikiData | Q105291864 |