(2Z,4S)-2,5,5-trimethylhepta-2,6-diene-1,4-diol
| Internal ID | 7ad810b3-5ad9-4bd3-963e-0ec82529919e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2Z,4S)-2,5,5-trimethylhepta-2,6-diene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O2/c1-5-10(3,4)9(12)6-8(2)7-11/h5-6,9,11-12H,1,7H2,2-4H3/b8-6-/t9-/m0/s1 |
| InChI Key | MWYYRAMJPYBQNL-XZLDQRQTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O2 |
| Molecular Weight | 170.25 g/mol |
| Exact Mass | 170.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9649 | 96.49% |
| Caco-2 | + | 0.7202 | 72.02% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4390 | 43.90% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9434 | 94.34% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9579 | 95.79% |
| P-glycoprotein inhibitior | - | 0.9600 | 96.00% |
| P-glycoprotein substrate | - | 0.9208 | 92.08% |
| CYP3A4 substrate | - | 0.6154 | 61.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7856 | 78.56% |
| CYP3A4 inhibition | - | 0.5876 | 58.76% |
| CYP2C9 inhibition | - | 0.8104 | 81.04% |
| CYP2C19 inhibition | - | 0.6632 | 66.32% |
| CYP2D6 inhibition | - | 0.9097 | 90.97% |
| CYP1A2 inhibition | - | 0.8364 | 83.64% |
| CYP2C8 inhibition | - | 0.9585 | 95.85% |
| CYP inhibitory promiscuity | - | 0.5344 | 53.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5417 | 54.17% |
| Carcinogenicity (trinary) | Non-required | 0.6140 | 61.40% |
| Eye corrosion | + | 0.4927 | 49.27% |
| Eye irritation | + | 0.9684 | 96.84% |
| Skin irritation | + | 0.5850 | 58.50% |
| Skin corrosion | - | 0.8161 | 81.61% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5650 | 56.50% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5977 | 59.77% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6400 | 64.00% |
| Acute Oral Toxicity (c) | III | 0.6706 | 67.06% |
| Estrogen receptor binding | - | 0.8167 | 81.67% |
| Androgen receptor binding | - | 0.8499 | 84.99% |
| Thyroid receptor binding | - | 0.7622 | 76.22% |
| Glucocorticoid receptor binding | - | 0.6122 | 61.22% |
| Aromatase binding | - | 0.7979 | 79.79% |
| PPAR gamma | - | 0.8265 | 82.65% |
| Honey bee toxicity | - | 0.7570 | 75.70% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | + | 0.6783 | 67.83% |
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 | 93.30% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.30% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.06% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.50% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.13% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.99% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163020910 |
| LOTUS | LTS0230823 |
| wikiData | Q105173902 |