(5R,6E)-9-(furan-3-yl)-2,6-dimethylnona-2,6-dien-5-ol
| Internal ID | 3fe3c8b0-2d62-4826-af61-14a22540f6e5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (5R,6E)-9-(furan-3-yl)-2,6-dimethylnona-2,6-dien-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-12(2)7-8-15(16)13(3)5-4-6-14-9-10-17-11-14/h5,7,9-11,15-16H,4,6,8H2,1-3H3/b13-5+/t15-/m1/s1 |
| InChI Key | YDZSKSNVPYIKRS-DTHCKZEYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 33.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.8675 | 86.75% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4674 | 46.74% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8060 | 80.60% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6034 | 60.34% |
| P-glycoprotein inhibitior | - | 0.9078 | 90.78% |
| P-glycoprotein substrate | - | 0.8566 | 85.66% |
| CYP3A4 substrate | - | 0.5357 | 53.57% |
| CYP2C9 substrate | - | 0.7752 | 77.52% |
| CYP2D6 substrate | - | 0.6598 | 65.98% |
| CYP3A4 inhibition | - | 0.8383 | 83.83% |
| CYP2C9 inhibition | - | 0.7829 | 78.29% |
| CYP2C19 inhibition | - | 0.6327 | 63.27% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | - | 0.6825 | 68.25% |
| CYP2C8 inhibition | - | 0.7857 | 78.57% |
| CYP inhibitory promiscuity | - | 0.5624 | 56.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.5317 | 53.17% |
| Eye corrosion | - | 0.9107 | 91.07% |
| Eye irritation | - | 0.5617 | 56.17% |
| Skin irritation | + | 0.5587 | 55.87% |
| Skin corrosion | - | 0.8987 | 89.87% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6729 | 67.29% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.6721 | 67.21% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6787 | 67.87% |
| Acute Oral Toxicity (c) | III | 0.8029 | 80.29% |
| Estrogen receptor binding | - | 0.5551 | 55.51% |
| Androgen receptor binding | - | 0.8022 | 80.22% |
| Thyroid receptor binding | - | 0.6928 | 69.28% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6358 | 63.58% |
| PPAR gamma | + | 0.7532 | 75.32% |
| Honey bee toxicity | - | 0.9172 | 91.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6268 | 62.68% |
| Fish aquatic toxicity | + | 0.6517 | 65.17% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.72% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.33% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.00% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.84% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.52% | 85.14% |
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 | 10489887 |
| LOTUS | LTS0202878 |
| wikiData | Q105347106 |