12-Hydroxysorbicillin
| Internal ID | 69d69ced-95c6-4840-ad57-5fe9a6815c24 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 1-(2,4-dihydroxy-3,5-dimethylphenyl)-6-hydroxyhexa-2,4-dien-1-one |
| SMILES (Canonical) | CC1=CC(=C(C(=C1O)C)O)C(=O)C=CC=CCO |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1O)C)O)C(=O)C=CC=CCO |
| InChI | InChI=1S/C14H16O4/c1-9-8-11(14(18)10(2)13(9)17)12(16)6-4-3-5-7-15/h3-6,8,15,17-18H,7H2,1-2H3 |
| InChI Key | AWKLTCRRBNVENE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 1-(2,4-dihydroxy-3,5-dimethylphenyl)-6-hydroxyhexa-2,4-dien-1-one |
| RefChem:78229 |
| CHEBI:223320 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | + | 0.6908 | 69.08% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8407 | 84.07% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8222 | 82.22% |
| OATP1B3 inhibitior | + | 0.9783 | 97.83% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.7324 | 73.24% |
| P-glycoprotein inhibitior | - | 0.9646 | 96.46% |
| P-glycoprotein substrate | - | 0.9278 | 92.78% |
| CYP3A4 substrate | - | 0.5902 | 59.02% |
| CYP2C9 substrate | - | 0.8057 | 80.57% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | + | 0.7235 | 72.35% |
| CYP2C9 inhibition | - | 0.6568 | 65.68% |
| CYP2C19 inhibition | + | 0.5128 | 51.28% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | + | 0.7495 | 74.95% |
| CYP2C8 inhibition | - | 0.7565 | 75.65% |
| CYP inhibitory promiscuity | + | 0.5626 | 56.26% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7661 | 76.61% |
| Carcinogenicity (trinary) | Non-required | 0.8359 | 83.59% |
| Eye corrosion | - | 0.8859 | 88.59% |
| Eye irritation | - | 0.7158 | 71.58% |
| Skin irritation | - | 0.5255 | 52.55% |
| Skin corrosion | - | 0.8860 | 88.60% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8511 | 85.11% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.8441 | 84.41% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7697 | 76.97% |
| Acute Oral Toxicity (c) | III | 0.7722 | 77.22% |
| Estrogen receptor binding | + | 0.7420 | 74.20% |
| Androgen receptor binding | + | 0.5622 | 56.22% |
| Thyroid receptor binding | + | 0.5460 | 54.60% |
| Glucocorticoid receptor binding | + | 0.8016 | 80.16% |
| Aromatase binding | + | 0.6546 | 65.46% |
| PPAR gamma | + | 0.7642 | 76.42% |
| Honey bee toxicity | - | 0.9674 | 96.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9244 | 92.44% |
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 | 93.88% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.82% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.03% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.76% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.02% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.81% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.28% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.98% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.37% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.55% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720832 |
| LOTUS | LTS0274917 |
| wikiData | Q103816496 |