1-(2,6-Dihydroxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)nonan-1-one
| Internal ID | b9769d9c-d616-4918-9458-4bfef1eda029 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2,6-dihydroxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)nonan-1-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CCCCCCCCC(=O)C2=C(C=CC=C2O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CCCCCCCCC(=O)C2=C(C=CC=C2O)O)O |
| InChI | InChI=1S/C22H28O5/c1-27-21-15-16(13-14-17(21)23)9-6-4-2-3-5-7-10-18(24)22-19(25)11-8-12-20(22)26/h8,11-15,23,25-26H,2-7,9-10H2,1H3 |
| InChI Key | AOOWMCFNNAFZSU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H28O5 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| DTXSID90552967 |
| 1-(2,6-DIHYDROXYPHENYL)-9-(4-HYDROXY-3-METHOXYPHENYL)NONAN-1-ONE |
| 1-(2,6-dihydroxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-1-nonanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9121 | 91.21% |
| Caco-2 | - | 0.5747 | 57.47% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9075 | 90.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8811 | 88.11% |
| P-glycoprotein inhibitior | - | 0.4728 | 47.28% |
| P-glycoprotein substrate | - | 0.6532 | 65.32% |
| CYP3A4 substrate | + | 0.5551 | 55.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7565 | 75.65% |
| CYP3A4 inhibition | + | 0.5651 | 56.51% |
| CYP2C9 inhibition | + | 0.7130 | 71.30% |
| CYP2C19 inhibition | + | 0.8225 | 82.25% |
| CYP2D6 inhibition | - | 0.7327 | 73.27% |
| CYP1A2 inhibition | + | 0.8611 | 86.11% |
| CYP2C8 inhibition | + | 0.8733 | 87.33% |
| CYP inhibitory promiscuity | + | 0.5899 | 58.99% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8334 | 83.34% |
| Carcinogenicity (trinary) | Non-required | 0.7331 | 73.31% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.6579 | 65.79% |
| Skin irritation | - | 0.7099 | 70.99% |
| Skin corrosion | - | 0.9024 | 90.24% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8456 | 84.56% |
| Micronuclear | - | 0.7282 | 72.82% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8467 | 84.67% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7279 | 72.79% |
| Acute Oral Toxicity (c) | III | 0.7121 | 71.21% |
| Estrogen receptor binding | + | 0.9135 | 91.35% |
| Androgen receptor binding | + | 0.6534 | 65.34% |
| Thyroid receptor binding | + | 0.6863 | 68.63% |
| Glucocorticoid receptor binding | + | 0.7486 | 74.86% |
| Aromatase binding | + | 0.5484 | 54.84% |
| PPAR gamma | + | 0.7867 | 78.67% |
| Honey bee toxicity | - | 0.9388 | 93.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5370 | 53.70% |
| Fish aquatic toxicity | + | 0.9523 | 95.23% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.44% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.97% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.23% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.42% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.36% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.09% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.85% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.14% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.41% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.53% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.46% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.03% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13942403 |
| LOTUS | LTS0104620 |
| wikiData | Q82433414 |