2,3-dimethoxy-6-(10-methoxy-3,7,9,11-tetramethyltetradeca-2,5,7,11-tetraenyl)-5-methyl-1H-pyridin-4-one
| Internal ID | f06caf4a-b017-48df-8cfe-4a76de4051ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2,3-dimethoxy-6-(10-methoxy-3,7,9,11-tetramethyltetradeca-2,5,7,11-tetraenyl)-5-methyl-1H-pyridin-4-one |
| SMILES (Canonical) | CCC=C(C)C(C(C)C=C(C)C=CCC(=CCC1=C(C(=O)C(=C(N1)OC)OC)C)C)OC |
| SMILES (Isomeric) | CCC=C(C)C(C(C)C=C(C)C=CCC(=CCC1=C(C(=O)C(=C(N1)OC)OC)C)C)OC |
| InChI | InChI=1S/C27H41NO4/c1-10-12-20(4)25(30-7)21(5)17-19(3)14-11-13-18(2)15-16-23-22(6)24(29)26(31-8)27(28-23)32-9/h11-12,14-15,17,21,25H,10,13,16H2,1-9H3,(H,28,29) |
| InChI Key | JWSULLTVTKIFHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41NO4 |
| Molecular Weight | 443.60 g/mol |
| Exact Mass | 443.30355879 g/mol |
| Topological Polar Surface Area (TPSA) | 56.80 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.5988 | 59.88% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6016 | 60.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8725 | 87.25% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9676 | 96.76% |
| P-glycoprotein inhibitior | + | 0.9160 | 91.60% |
| P-glycoprotein substrate | - | 0.5582 | 55.82% |
| CYP3A4 substrate | + | 0.6154 | 61.54% |
| CYP2C9 substrate | - | 0.5987 | 59.87% |
| CYP2D6 substrate | - | 0.8214 | 82.14% |
| CYP3A4 inhibition | - | 0.7575 | 75.75% |
| CYP2C9 inhibition | - | 0.7669 | 76.69% |
| CYP2C19 inhibition | - | 0.5492 | 54.92% |
| CYP2D6 inhibition | - | 0.8684 | 86.84% |
| CYP1A2 inhibition | + | 0.5637 | 56.37% |
| CYP2C8 inhibition | - | 0.5626 | 56.26% |
| CYP inhibitory promiscuity | + | 0.5126 | 51.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6424 | 64.24% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.7871 | 78.71% |
| Skin corrosion | - | 0.9492 | 94.92% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8802 | 88.02% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | + | 0.5232 | 52.32% |
| skin sensitisation | - | 0.8252 | 82.52% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7605 | 76.05% |
| Acute Oral Toxicity (c) | III | 0.5919 | 59.19% |
| Estrogen receptor binding | + | 0.8181 | 81.81% |
| Androgen receptor binding | + | 0.5521 | 55.21% |
| Thyroid receptor binding | + | 0.6922 | 69.22% |
| Glucocorticoid receptor binding | + | 0.7333 | 73.33% |
| Aromatase binding | + | 0.5616 | 56.16% |
| PPAR gamma | + | 0.7036 | 70.36% |
| Honey bee toxicity | - | 0.8203 | 82.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.7953 | 79.53% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.58% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.17% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.49% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.15% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.13% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.65% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.39% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.36% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.29% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.28% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.71% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.66% | 91.07% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.12% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162901398 |
| LOTUS | LTS0004971 |
| wikiData | Q104169946 |