16-(4-Methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
| Internal ID | 2d6737b0-ccd7-4f11-ac69-dadc7b356a91 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O6/c1-19(10-7-11-20(2)14-9-15-22(4)25(28)29)12-8-13-21(3)16-17-32-26(30)23(5)18-24(27)31-6/h11-12,15-16,18H,7-10,13-14,17H2,1-6H3,(H,28,29) |
| InChI Key | RSIAIWLXCCYWMC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H38O6 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9389 | 93.89% |
| Caco-2 | - | 0.6260 | 62.60% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7895 | 78.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9113 | 91.13% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9861 | 98.61% |
| P-glycoprotein inhibitior | + | 0.8631 | 86.31% |
| P-glycoprotein substrate | - | 0.8742 | 87.42% |
| CYP3A4 substrate | + | 0.5356 | 53.56% |
| CYP2C9 substrate | + | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.9191 | 91.91% |
| CYP3A4 inhibition | - | 0.8612 | 86.12% |
| CYP2C9 inhibition | - | 0.8193 | 81.93% |
| CYP2C19 inhibition | - | 0.8844 | 88.44% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | - | 0.7883 | 78.83% |
| CYP2C8 inhibition | - | 0.8086 | 80.86% |
| CYP inhibitory promiscuity | - | 0.8829 | 88.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6923 | 69.23% |
| Carcinogenicity (trinary) | Non-required | 0.7292 | 72.92% |
| Eye corrosion | - | 0.8741 | 87.41% |
| Eye irritation | - | 0.9060 | 90.60% |
| Skin irritation | - | 0.5447 | 54.47% |
| Skin corrosion | - | 0.9916 | 99.16% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4075 | 40.75% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.6686 | 66.86% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.8590 | 85.90% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5485 | 54.85% |
| Acute Oral Toxicity (c) | III | 0.6902 | 69.02% |
| Estrogen receptor binding | + | 0.5950 | 59.50% |
| Androgen receptor binding | - | 0.4820 | 48.20% |
| Thyroid receptor binding | + | 0.5915 | 59.15% |
| Glucocorticoid receptor binding | + | 0.7369 | 73.69% |
| Aromatase binding | + | 0.6382 | 63.82% |
| PPAR gamma | + | 0.7092 | 70.92% |
| Honey bee toxicity | - | 0.8577 | 85.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 | 92.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.12% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.44% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.38% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.01% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.83% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.66% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.10% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.92% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.70% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162874780 |
| LOTUS | LTS0056946 |
| wikiData | Q105244666 |