12-(2,5-Dihydroxy-4-methylphenyl)-2,6,10-trimethyldodeca-5,10-dien-4-one
| Internal ID | 07e2f335-4887-485b-9bc0-e3e1941e7463 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 12-(2,5-dihydroxy-4-methylphenyl)-2,6,10-trimethyldodeca-5,10-dien-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O3/c1-15(2)11-20(23)12-17(4)8-6-7-16(3)9-10-19-14-21(24)18(5)13-22(19)25/h9,12-15,24-25H,6-8,10-11H2,1-5H3 |
| InChI Key | DVGKTVSWDFQFIK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.6932 | 69.32% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9115 | 91.15% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9092 | 90.92% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8869 | 88.69% |
| P-glycoprotein inhibitior | - | 0.5161 | 51.61% |
| P-glycoprotein substrate | - | 0.7279 | 72.79% |
| CYP3A4 substrate | - | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 0.7707 | 77.07% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | + | 0.7398 | 73.98% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.5944 | 59.44% |
| CYP2D6 inhibition | - | 0.7755 | 77.55% |
| CYP1A2 inhibition | + | 0.8081 | 80.81% |
| CYP2C8 inhibition | - | 0.8086 | 80.86% |
| CYP inhibitory promiscuity | + | 0.6052 | 60.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7862 | 78.62% |
| Carcinogenicity (trinary) | Non-required | 0.6717 | 67.17% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9129 | 91.29% |
| Skin irritation | - | 0.6682 | 66.82% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8020 | 80.20% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.6555 | 65.55% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7411 | 74.11% |
| Acute Oral Toxicity (c) | III | 0.5629 | 56.29% |
| Estrogen receptor binding | + | 0.6673 | 66.73% |
| Androgen receptor binding | + | 0.6027 | 60.27% |
| Thyroid receptor binding | + | 0.7024 | 70.24% |
| Glucocorticoid receptor binding | + | 0.6450 | 64.50% |
| Aromatase binding | + | 0.6730 | 67.30% |
| PPAR gamma | + | 0.7772 | 77.72% |
| Honey bee toxicity | - | 0.9536 | 95.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| 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 | 98.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.63% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.21% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.75% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.48% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.95% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.95% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.50% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.36% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.10% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.05% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.62% | 93.18% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.44% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.28% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.59% | 85.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.58% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85346022 |
| LOTUS | LTS0022064 |
| wikiData | Q104990089 |