4,8-Dimethyl-3,7-nonadien-2-ol
| Internal ID | 975f73c1-398a-41d8-a6e0-62c31556cc92 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (3E)-4,8-dimethylnona-3,7-dien-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+ |
| InChI Key | NYPOJSCNHYUZRG-CSKARUKUSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C11H20O |
| Molecular Weight | 168.28 g/mol |
| Exact Mass | 168.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 4,8-Dimethyl-3,7-nonadien-2-ol |
| 67845-50-5 |
| (3E)-4,8-Dimethyl-3,7-nonadien-2-ol |
| FEMA No. 4102, E- |
| UNII-5UBO74OI9O |
| 4,8-Dimethyl-3,7-nonadien-2-ol,(3E)- |
| 5UBO74OI9O |
| 3,7-Nonadien-2-ol, 4,8-dimethyl-, (E)- |
| 3,7-Nonadien-2-ol, 4,8-dimethyl-, (3E)- |
| 34562-09-9 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | + | 0.9139 | 91.39% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.6317 | 63.17% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9282 | 92.82% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9068 | 90.68% |
| P-glycoprotein inhibitior | - | 0.9786 | 97.86% |
| P-glycoprotein substrate | - | 0.9520 | 95.20% |
| CYP3A4 substrate | - | 0.6709 | 67.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6917 | 69.17% |
| CYP3A4 inhibition | - | 0.9346 | 93.46% |
| CYP2C9 inhibition | - | 0.8990 | 89.90% |
| CYP2C19 inhibition | - | 0.8608 | 86.08% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | - | 0.7880 | 78.80% |
| CYP2C8 inhibition | - | 0.9823 | 98.23% |
| CYP inhibitory promiscuity | - | 0.6416 | 64.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.6133 | 61.33% |
| Eye corrosion | + | 0.5517 | 55.17% |
| Eye irritation | + | 0.7957 | 79.57% |
| Skin irritation | + | 0.8685 | 86.85% |
| Skin corrosion | - | 0.6645 | 66.45% |
| Ames mutagenesis | - | 0.7801 | 78.01% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6385 | 63.85% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5725 | 57.25% |
| skin sensitisation | + | 0.8987 | 89.87% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5607 | 56.07% |
| Acute Oral Toxicity (c) | III | 0.7903 | 79.03% |
| Estrogen receptor binding | - | 0.9649 | 96.49% |
| Androgen receptor binding | - | 0.8767 | 87.67% |
| Thyroid receptor binding | - | 0.9032 | 90.32% |
| Glucocorticoid receptor binding | - | 0.8695 | 86.95% |
| Aromatase binding | - | 0.9104 | 91.04% |
| PPAR gamma | - | 0.8521 | 85.21% |
| Honey bee toxicity | - | 0.8619 | 86.19% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7788 | 77.88% |
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 | 90.76% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.69% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.43% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.69% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.51% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.91% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.82% | 94.73% |
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 | 5365818 |
| LOTUS | LTS0199212 |
| wikiData | Q27262892 |