6-(1,6-Dihydroxyhexa-2,4-dienyl)-3,4-dihydroxy-2,4-dimethylcyclohex-2-en-1-one
| Internal ID | 05b4e27f-33f6-446c-b978-fbdad3ff8021 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 6-(1,6-dihydroxyhexa-2,4-dienyl)-3,4-dihydroxy-2,4-dimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=C(C(CC(C1=O)C(C=CC=CCO)O)(C)O)O |
| SMILES (Isomeric) | CC1=C(C(CC(C1=O)C(C=CC=CCO)O)(C)O)O |
| InChI | InChI=1S/C14H20O5/c1-9-12(17)10(8-14(2,19)13(9)18)11(16)6-4-3-5-7-15/h3-6,10-11,15-16,18-19H,7-8H2,1-2H3 |
| InChI Key | WRUJBTZLBJOFTK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O5 |
| Molecular Weight | 268.30 g/mol |
| Exact Mass | 268.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9667 | 96.67% |
| Caco-2 | - | 0.7884 | 78.84% |
| Blood Brain Barrier | + | 0.6814 | 68.14% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8035 | 80.35% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8227 | 82.27% |
| P-glycoprotein inhibitior | - | 0.9644 | 96.44% |
| P-glycoprotein substrate | - | 0.7657 | 76.57% |
| CYP3A4 substrate | + | 0.5634 | 56.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8842 | 88.42% |
| CYP3A4 inhibition | - | 0.8641 | 86.41% |
| CYP2C9 inhibition | - | 0.9045 | 90.45% |
| CYP2C19 inhibition | - | 0.9140 | 91.40% |
| CYP2D6 inhibition | - | 0.9265 | 92.65% |
| CYP1A2 inhibition | - | 0.8354 | 83.54% |
| CYP2C8 inhibition | - | 0.9375 | 93.75% |
| CYP inhibitory promiscuity | - | 0.9594 | 95.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6305 | 63.05% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9888 | 98.88% |
| Skin irritation | - | 0.7781 | 77.81% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7082 | 70.82% |
| Micronuclear | - | 0.8141 | 81.41% |
| Hepatotoxicity | + | 0.5322 | 53.22% |
| skin sensitisation | - | 0.5400 | 54.00% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6136 | 61.36% |
| Acute Oral Toxicity (c) | III | 0.6021 | 60.21% |
| Estrogen receptor binding | - | 0.7446 | 74.46% |
| Androgen receptor binding | - | 0.6469 | 64.69% |
| Thyroid receptor binding | - | 0.5057 | 50.57% |
| Glucocorticoid receptor binding | + | 0.6138 | 61.38% |
| Aromatase binding | - | 0.6389 | 63.89% |
| PPAR gamma | + | 0.7146 | 71.46% |
| Honey bee toxicity | - | 0.9322 | 93.22% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.6873 | 68.73% |
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 | 95.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.28% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.80% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.27% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.48% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.09% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.64% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815287 |
| LOTUS | LTS0276488 |
| wikiData | Q104200565 |