2,3-dimethoxy-6-(10-methoxy-3,5,7,9,11-pentamethyltrideca-2,5,7,11-tetraenyl)-5-methyl-1H-pyridin-4-one
| Internal ID | 60722a13-4503-42b7-ae12-e8e224a279d4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2,3-dimethoxy-6-(10-methoxy-3,5,7,9,11-pentamethyltrideca-2,5,7,11-tetraenyl)-5-methyl-1H-pyridin-4-one |
| SMILES (Canonical) | CC=C(C)C(C(C)C=C(C)C=C(C)CC(=CCC1=C(C(=O)C(=C(N1)OC)OC)C)C)OC |
| SMILES (Isomeric) | CC=C(C)C(C(C)C=C(C)C=C(C)CC(=CCC1=C(C(=O)C(=C(N1)OC)OC)C)C)OC |
| InChI | InChI=1S/C27H41NO4/c1-11-20(5)25(30-8)21(6)16-19(4)15-18(3)14-17(2)12-13-23-22(7)24(29)26(31-9)27(28-23)32-10/h11-12,15-16,21,25H,13-14H2,1-10H3,(H,28,29) |
| InChI Key | ZPKBFIGCWVLZQD-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 | 7.30 |
| Atomic LogP (AlogP) | 6.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5602 | 56.02% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5975 | 59.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8859 | 88.59% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9684 | 96.84% |
| P-glycoprotein inhibitior | + | 0.8651 | 86.51% |
| P-glycoprotein substrate | - | 0.5151 | 51.51% |
| CYP3A4 substrate | + | 0.6067 | 60.67% |
| CYP2C9 substrate | - | 0.5985 | 59.85% |
| CYP2D6 substrate | - | 0.8180 | 81.80% |
| CYP3A4 inhibition | - | 0.7838 | 78.38% |
| CYP2C9 inhibition | - | 0.8368 | 83.68% |
| CYP2C19 inhibition | - | 0.6008 | 60.08% |
| CYP2D6 inhibition | - | 0.8662 | 86.62% |
| CYP1A2 inhibition | + | 0.5216 | 52.16% |
| CYP2C8 inhibition | - | 0.6968 | 69.68% |
| CYP inhibitory promiscuity | - | 0.5423 | 54.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9376 | 93.76% |
| Skin irritation | - | 0.7868 | 78.68% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8735 | 87.35% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | + | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8444 | 84.44% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7608 | 76.08% |
| Acute Oral Toxicity (c) | III | 0.5894 | 58.94% |
| Estrogen receptor binding | + | 0.8303 | 83.03% |
| Androgen receptor binding | + | 0.6335 | 63.35% |
| Thyroid receptor binding | + | 0.7063 | 70.63% |
| Glucocorticoid receptor binding | + | 0.7714 | 77.14% |
| Aromatase binding | + | 0.5899 | 58.99% |
| PPAR gamma | + | 0.7580 | 75.80% |
| Honey bee toxicity | - | 0.8078 | 80.78% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.7320 | 73.20% |
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 | 99.33% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.55% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.06% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.97% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.81% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.46% | 97.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.83% | 94.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.17% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.49% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.62% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.42% | 95.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.23% | 92.98% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163047446 |
| LOTUS | LTS0202255 |
| wikiData | Q105380975 |