5-(2,10-Dihydroxy-9,11-dimethyltetradeca-5,7,11-trienyl)-2-hydroxy-2-(1-hydroxyethyl)-4-methylfuran-3-one
| Internal ID | d070856d-129c-4e73-bf08-9e3c5b94027f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 5-(2,10-dihydroxy-9,11-dimethyltetradeca-5,7,11-trienyl)-2-hydroxy-2-(1-hydroxyethyl)-4-methylfuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36O6/c1-6-11-15(2)21(26)16(3)12-9-7-8-10-13-19(25)14-20-17(4)22(27)23(28,29-20)18(5)24/h7-9,11-12,16,18-19,21,24-26,28H,6,10,13-14H2,1-5H3 |
| InChI Key | AUFZONTTXOTOPS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H36O6 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9046 | 90.46% |
| Caco-2 | - | 0.6375 | 63.75% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7065 | 70.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8644 | 86.44% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8467 | 84.67% |
| P-glycoprotein inhibitior | - | 0.4906 | 49.06% |
| P-glycoprotein substrate | - | 0.6481 | 64.81% |
| CYP3A4 substrate | + | 0.5807 | 58.07% |
| CYP2C9 substrate | - | 0.8107 | 81.07% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.7250 | 72.50% |
| CYP2C9 inhibition | - | 0.8158 | 81.58% |
| CYP2C19 inhibition | - | 0.5499 | 54.99% |
| CYP2D6 inhibition | - | 0.9164 | 91.64% |
| CYP1A2 inhibition | - | 0.7837 | 78.37% |
| CYP2C8 inhibition | - | 0.8120 | 81.20% |
| CYP inhibitory promiscuity | - | 0.8915 | 89.15% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5995 | 59.95% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | - | 0.9821 | 98.21% |
| Skin irritation | - | 0.5352 | 53.52% |
| Skin corrosion | - | 0.8791 | 87.91% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8748 | 87.48% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6053 | 60.53% |
| skin sensitisation | - | 0.8174 | 81.74% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6066 | 60.66% |
| Acute Oral Toxicity (c) | III | 0.4703 | 47.03% |
| Estrogen receptor binding | + | 0.6144 | 61.44% |
| Androgen receptor binding | + | 0.5422 | 54.22% |
| Thyroid receptor binding | + | 0.5546 | 55.46% |
| Glucocorticoid receptor binding | + | 0.6969 | 69.69% |
| Aromatase binding | + | 0.5893 | 58.93% |
| PPAR gamma | - | 0.5570 | 55.70% |
| Honey bee toxicity | - | 0.8595 | 85.95% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8880 | 88.80% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.34% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.46% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.36% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.52% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.33% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.16% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.59% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.50% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.00% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
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 | 72989056 |
| LOTUS | LTS0028027 |
| wikiData | Q103816435 |