(2E,4E,7R,8E,10E,12E,14S)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid
| Internal ID | ffcf9db1-2b3e-40c9-9473-5f6884c5fe11 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2E,4E,7R,8E,10E,12E,14S)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O4/c1-17(2)13-14-20(23)19(4)11-9-10-18(3)16-22(5,26)15-8-6-7-12-21(24)25/h6-13,16,20,23,26H,14-15H2,1-5H3,(H,24,25)/b8-6+,10-9+,12-7+,18-16+,19-11+/t20-,22+/m0/s1 |
| InChI Key | AJIPQLGQGAHQQV-RMIYBBOLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | - | 0.5717 | 57.17% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5931 | 59.31% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9059 | 90.59% |
| P-glycoprotein inhibitior | - | 0.5283 | 52.83% |
| P-glycoprotein substrate | - | 0.7523 | 75.23% |
| CYP3A4 substrate | + | 0.5768 | 57.68% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8996 | 89.96% |
| CYP3A4 inhibition | - | 0.9031 | 90.31% |
| CYP2C9 inhibition | - | 0.8839 | 88.39% |
| CYP2C19 inhibition | - | 0.8983 | 89.83% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.9117 | 91.17% |
| CYP2C8 inhibition | - | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | - | 0.9212 | 92.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5532 | 55.32% |
| Carcinogenicity (trinary) | Non-required | 0.6819 | 68.19% |
| Eye corrosion | - | 0.8111 | 81.11% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | + | 0.6834 | 68.34% |
| Skin corrosion | - | 0.8901 | 89.01% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6757 | 67.57% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5151 | 51.51% |
| skin sensitisation | + | 0.8013 | 80.13% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.8309 | 83.09% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5354 | 53.54% |
| Acute Oral Toxicity (c) | III | 0.7173 | 71.73% |
| Estrogen receptor binding | + | 0.7755 | 77.55% |
| Androgen receptor binding | - | 0.8377 | 83.77% |
| Thyroid receptor binding | + | 0.7197 | 71.97% |
| Glucocorticoid receptor binding | + | 0.5457 | 54.57% |
| Aromatase binding | + | 0.7218 | 72.18% |
| PPAR gamma | + | 0.7628 | 76.28% |
| Honey bee toxicity | - | 0.9029 | 90.29% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8676 | 86.76% |
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 | 94.30% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.53% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.40% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.60% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.48% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.01% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.27% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.97% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.90% | 96.09% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.68% | 91.67% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.21% | 90.93% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.12% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588424 |
| LOTUS | LTS0136404 |
| wikiData | Q104913206 |