(3R)-3,7-dimethylocta-1,6-dien-3-ol;3,7-dimethylocta-1,6-dien-3-ol
| Internal ID | fcd96034-7994-4609-9209-f5681337f2d7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (3R)-3,7-dimethylocta-1,6-dien-3-ol;3,7-dimethylocta-1,6-dien-3-ol |
| SMILES (Canonical) | CC(=CCCC(C)(C=C)O)C.CC(=CCCC(C)(C=C)O)C |
| SMILES (Isomeric) | CC(=CCC[C@](C)(C=C)O)C.CC(=CCCC(C)(C=C)O)C |
| InChI | InChI=1S/2C10H18O/c2*1-5-10(4,11)8-6-7-9(2)3/h2*5,7,11H,1,6,8H2,2-4H3/t10-;/m0./s1 |
| InChI Key | RYLXRKOYYRVZBB-PPHPATTJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O2 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 5.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.8469 | 84.69% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.3353 | 33.53% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9374 | 93.74% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7731 | 77.31% |
| P-glycoprotein inhibitior | - | 0.9559 | 95.59% |
| P-glycoprotein substrate | - | 0.9728 | 97.28% |
| CYP3A4 substrate | - | 0.6176 | 61.76% |
| CYP2C9 substrate | - | 0.7899 | 78.99% |
| CYP2D6 substrate | - | 0.7511 | 75.11% |
| CYP3A4 inhibition | - | 0.7575 | 75.75% |
| CYP2C9 inhibition | - | 0.8506 | 85.06% |
| CYP2C19 inhibition | - | 0.7853 | 78.53% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | - | 0.7686 | 76.86% |
| CYP2C8 inhibition | - | 0.9504 | 95.04% |
| CYP inhibitory promiscuity | - | 0.7707 | 77.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6596 | 65.96% |
| Eye corrosion | - | 0.8428 | 84.28% |
| Eye irritation | + | 0.9839 | 98.39% |
| Skin irritation | + | 0.6947 | 69.47% |
| Skin corrosion | - | 0.8733 | 87.33% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6623 | 66.23% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5267 | 52.67% |
| skin sensitisation | + | 0.8489 | 84.89% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5972 | 59.72% |
| Acute Oral Toxicity (c) | III | 0.8330 | 83.30% |
| Estrogen receptor binding | - | 0.8210 | 82.10% |
| Androgen receptor binding | - | 0.7547 | 75.47% |
| Thyroid receptor binding | - | 0.8219 | 82.19% |
| Glucocorticoid receptor binding | - | 0.7209 | 72.09% |
| Aromatase binding | - | 0.8257 | 82.57% |
| PPAR gamma | - | 0.7247 | 72.47% |
| Honey bee toxicity | - | 0.8443 | 84.43% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.6959 | 69.59% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.02% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.07% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.85% | 98.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.54% | 99.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.79% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 160764221 |
| LOTUS | LTS0127932 |
| wikiData | Q105247687 |