8-Acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid
| Internal ID | 29adc6fb-fd67-46e3-bd19-05d53a2d9370 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O5/c1-9(8-17-10(2)13)5-4-6-12(3,16)7-11(14)15/h5,16H,4,6-8H2,1-3H3,(H,14,15) |
| InChI Key | JOYLASSUVMVSGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O5 |
| Molecular Weight | 244.28 g/mol |
| Exact Mass | 244.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8929 | 89.29% |
| Caco-2 | + | 0.8100 | 81.00% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8132 | 81.32% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7662 | 76.62% |
| BSEP inhibitior | - | 0.6663 | 66.63% |
| P-glycoprotein inhibitior | - | 0.9532 | 95.32% |
| P-glycoprotein substrate | - | 0.9461 | 94.61% |
| CYP3A4 substrate | - | 0.5404 | 54.04% |
| CYP2C9 substrate | - | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.8920 | 89.20% |
| CYP3A4 inhibition | - | 0.8502 | 85.02% |
| CYP2C9 inhibition | - | 0.7303 | 73.03% |
| CYP2C19 inhibition | - | 0.8505 | 85.05% |
| CYP2D6 inhibition | - | 0.9195 | 91.95% |
| CYP1A2 inhibition | - | 0.7591 | 75.91% |
| CYP2C8 inhibition | - | 0.8583 | 85.83% |
| CYP inhibitory promiscuity | - | 0.8787 | 87.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6662 | 66.62% |
| Eye corrosion | - | 0.9597 | 95.97% |
| Eye irritation | + | 0.8568 | 85.68% |
| Skin irritation | - | 0.6604 | 66.04% |
| Skin corrosion | - | 0.9835 | 98.35% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5954 | 59.54% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5924 | 59.24% |
| skin sensitisation | - | 0.8198 | 81.98% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.7497 | 74.97% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5529 | 55.29% |
| Acute Oral Toxicity (c) | III | 0.5220 | 52.20% |
| Estrogen receptor binding | - | 0.7555 | 75.55% |
| Androgen receptor binding | - | 0.8283 | 82.83% |
| Thyroid receptor binding | - | 0.6361 | 63.61% |
| Glucocorticoid receptor binding | - | 0.6650 | 66.50% |
| Aromatase binding | - | 0.7469 | 74.69% |
| PPAR gamma | - | 0.5744 | 57.44% |
| Honey bee toxicity | - | 0.8574 | 85.74% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9640 | 96.40% |
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 | 94.43% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.87% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.77% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.17% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.51% | 94.73% |
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 | 75250511 |
| LOTUS | LTS0057663 |
| wikiData | Q104169745 |