4-(16-Hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoxy)-4-oxobut-2-enoic acid
| Internal ID | 4ff9b216-c13a-47a0-b6af-9b3e648d1b90 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 4-(16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoxy)-4-oxobut-2-enoic acid |
| SMILES (Canonical) | CC(=CCCC(=CCO)C)CCC=C(C)CCC=C(C)COC(=O)C=CC(=O)O |
| SMILES (Isomeric) | CC(=CCCC(=CCO)C)CCC=C(C)CCC=C(C)COC(=O)C=CC(=O)O |
| InChI | InChI=1S/C24H36O5/c1-19(10-6-12-21(3)16-17-25)8-5-9-20(2)11-7-13-22(4)18-29-24(28)15-14-23(26)27/h9-10,13-16,25H,5-8,11-12,17-18H2,1-4H3,(H,26,27) |
| InChI Key | AEHIZBVRKDBILT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8659 | 86.59% |
| Caco-2 | - | 0.5681 | 56.81% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7386 | 73.86% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9312 | 93.12% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9398 | 93.98% |
| P-glycoprotein inhibitior | + | 0.7879 | 78.79% |
| P-glycoprotein substrate | - | 0.9214 | 92.14% |
| CYP3A4 substrate | - | 0.5090 | 50.90% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8905 | 89.05% |
| CYP3A4 inhibition | - | 0.7713 | 77.13% |
| CYP2C9 inhibition | - | 0.8309 | 83.09% |
| CYP2C19 inhibition | - | 0.8532 | 85.32% |
| CYP2D6 inhibition | - | 0.8585 | 85.85% |
| CYP1A2 inhibition | - | 0.8008 | 80.08% |
| CYP2C8 inhibition | - | 0.8116 | 81.16% |
| CYP inhibitory promiscuity | - | 0.8640 | 86.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7023 | 70.23% |
| Carcinogenicity (trinary) | Non-required | 0.7060 | 70.60% |
| Eye corrosion | - | 0.8660 | 86.60% |
| Eye irritation | - | 0.7896 | 78.96% |
| Skin irritation | - | 0.6434 | 64.34% |
| Skin corrosion | - | 0.9883 | 98.83% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6659 | 66.59% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7947 | 79.47% |
| skin sensitisation | - | 0.7319 | 73.19% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.9257 | 92.57% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5957 | 59.57% |
| Acute Oral Toxicity (c) | III | 0.5939 | 59.39% |
| Estrogen receptor binding | + | 0.7195 | 71.95% |
| Androgen receptor binding | - | 0.5636 | 56.36% |
| Thyroid receptor binding | + | 0.6208 | 62.08% |
| Glucocorticoid receptor binding | + | 0.6329 | 63.29% |
| Aromatase binding | + | 0.5877 | 58.77% |
| PPAR gamma | + | 0.6991 | 69.91% |
| Honey bee toxicity | - | 0.9236 | 92.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 |
|---|---|---|---|---|
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 92.05% | 86.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.00% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.83% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.36% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.23% | 96.00% |
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 | 72975898 |
| LOTUS | LTS0138296 |
| wikiData | Q103816041 |