(3R,4S)-3,7-Dimethyl-1,6-octadiene-3,4-diol
| Internal ID | 20f94404-11ce-4657-a6c8-4a0c1a5c5944 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (3R,4S)-3,7-dimethylocta-1,6-diene-3,4-diol |
| SMILES (Canonical) | CC(=CCC(C(C)(C=C)O)O)C |
| SMILES (Isomeric) | CC(=CC[C@@H]([C@@](C)(C=C)O)O)C |
| InChI | InChI=1S/C10H18O2/c1-5-10(4,12)9(11)7-6-8(2)3/h5-6,9,11-12H,1,7H2,2-4H3/t9-,10+/m0/s1 |
| InChI Key | YDGOIHYUXBNION-VHSXEESVSA-N |
| Popularity | 1 reference 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) | 1.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| RefChem:69301 |
| (3R,4S)-3,7-dimethylocta-1,6-diene-3,4-diol |
| CHEBI:204183 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | - | 0.7665 | 76.65% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5182 | 51.82% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9609 | 96.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9251 | 92.51% |
| P-glycoprotein inhibitior | - | 0.9743 | 97.43% |
| P-glycoprotein substrate | - | 0.9462 | 94.62% |
| CYP3A4 substrate | - | 0.6148 | 61.48% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.7542 | 75.42% |
| CYP3A4 inhibition | - | 0.8204 | 82.04% |
| CYP2C9 inhibition | - | 0.7660 | 76.60% |
| CYP2C19 inhibition | - | 0.7265 | 72.65% |
| CYP2D6 inhibition | - | 0.9118 | 91.18% |
| CYP1A2 inhibition | - | 0.8688 | 86.88% |
| CYP2C8 inhibition | - | 0.9549 | 95.49% |
| CYP inhibitory promiscuity | - | 0.8208 | 82.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.6878 | 68.78% |
| Eye corrosion | - | 0.8083 | 80.83% |
| Eye irritation | + | 0.8595 | 85.95% |
| Skin irritation | + | 0.6764 | 67.64% |
| Skin corrosion | - | 0.7153 | 71.53% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6880 | 68.80% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6183 | 61.83% |
| skin sensitisation | + | 0.8385 | 83.85% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.7571 | 75.71% |
| Nephrotoxicity | + | 0.5056 | 50.56% |
| Acute Oral Toxicity (c) | III | 0.7818 | 78.18% |
| Estrogen receptor binding | - | 0.8588 | 85.88% |
| Androgen receptor binding | - | 0.8296 | 82.96% |
| Thyroid receptor binding | - | 0.8309 | 83.09% |
| Glucocorticoid receptor binding | - | 0.6993 | 69.93% |
| Aromatase binding | - | 0.8985 | 89.85% |
| PPAR gamma | - | 0.7634 | 76.34% |
| Honey bee toxicity | - | 0.7869 | 78.69% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.4075 | 40.75% |
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 | 96.24% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.65% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.40% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.20% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.27% | 96.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.57% | 99.43% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.82% | 97.29% |
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 | 15895321 |
| LOTUS | LTS0022962 |
| wikiData | Q77384431 |