Coscinoquinol, (rel)-
| Internal ID | 7ad15fb9-d600-445c-a19f-7c6e7f012c8d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 2-[(2E,7Z)-9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3,7-dimethylnona-2,7-dienyl]benzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O2/c1-22(11-14-25-21-26(32)15-17-28(25)33)9-7-10-23(2)12-16-27-24(3)13-18-29-30(4,5)19-8-20-31(27,29)6/h11-13,15,17,21,27,29,32-33H,7-10,14,16,18-20H2,1-6H3/b22-11+,23-12-/t27-,29-,31+/m0/s1 |
| InChI Key | FBBXOWQBMFRXRO-MEVHTVKHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H46O2 |
| Molecular Weight | 450.70 g/mol |
| Exact Mass | 450.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 8.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL1818095 |
| CHEBI:69278 |
| COSCINOQUINOL |
| SCHEMBL3130183 |
| BDBM50351160 |
| Q27137617 |
| 2-[(2E,7Z)-9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3,7-dimethylnona-2,7-dienyl]benzene-1,4-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5874 | 58.74% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7714 | 77.14% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8367 | 83.67% |
| OATP1B3 inhibitior | + | 0.8529 | 85.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9706 | 97.06% |
| P-glycoprotein inhibitior | + | 0.8163 | 81.63% |
| P-glycoprotein substrate | - | 0.5889 | 58.89% |
| CYP3A4 substrate | + | 0.6396 | 63.96% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | + | 0.3979 | 39.79% |
| CYP3A4 inhibition | - | 0.5648 | 56.48% |
| CYP2C9 inhibition | - | 0.6368 | 63.68% |
| CYP2C19 inhibition | + | 0.6944 | 69.44% |
| CYP2D6 inhibition | - | 0.8692 | 86.92% |
| CYP1A2 inhibition | + | 0.7947 | 79.47% |
| CYP2C8 inhibition | + | 0.7565 | 75.65% |
| CYP inhibitory promiscuity | + | 0.8331 | 83.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7611 | 76.11% |
| Carcinogenicity (trinary) | Non-required | 0.6519 | 65.19% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9516 | 95.16% |
| Skin irritation | - | 0.7079 | 70.79% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8947 | 89.47% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5821 | 58.21% |
| skin sensitisation | + | 0.5087 | 50.87% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8529 | 85.29% |
| Acute Oral Toxicity (c) | III | 0.6425 | 64.25% |
| Estrogen receptor binding | + | 0.7906 | 79.06% |
| Androgen receptor binding | + | 0.7317 | 73.17% |
| Thyroid receptor binding | + | 0.7175 | 71.75% |
| Glucocorticoid receptor binding | + | 0.7390 | 73.90% |
| Aromatase binding | + | 0.6878 | 68.78% |
| PPAR gamma | + | 0.7764 | 77.64% |
| Honey bee toxicity | - | 0.8527 | 85.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 99.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.42% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.17% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.62% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.49% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.69% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.89% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.63% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.12% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.82% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.23% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.17% | 89.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.37% | 94.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.99% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.05% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.63% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11744503 |
| LOTUS | LTS0270248 |
| wikiData | Q27137617 |