(2Z,4E,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,4,6-trien-1-ol
| Internal ID | 0e4a812b-4c5b-462f-bdb2-24335a11dde1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2Z,4E,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,4,6-trien-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O2/c1-17(2)7-4-10-19(15-21)11-5-8-18(3)9-6-12-20-13-14-22-16-20/h5,7-9,11,13-14,16,21H,4,6,10,12,15H2,1-3H3/b8-5+,18-9+,19-11- |
| InChI Key | FWLAJKKLSPZWAW-SKATWTLQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O2 |
| Molecular Weight | 300.40 g/mol |
| Exact Mass | 300.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 33.40 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.8118 | 81.18% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.4052 | 40.52% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.7649 | 76.49% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7706 | 77.06% |
| P-glycoprotein inhibitior | - | 0.5698 | 56.98% |
| P-glycoprotein substrate | - | 0.7508 | 75.08% |
| CYP3A4 substrate | + | 0.5545 | 55.45% |
| CYP2C9 substrate | + | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.7449 | 74.49% |
| CYP3A4 inhibition | - | 0.7324 | 73.24% |
| CYP2C9 inhibition | - | 0.6630 | 66.30% |
| CYP2C19 inhibition | - | 0.6311 | 63.11% |
| CYP2D6 inhibition | - | 0.8327 | 83.27% |
| CYP1A2 inhibition | - | 0.6466 | 64.66% |
| CYP2C8 inhibition | - | 0.6427 | 64.27% |
| CYP inhibitory promiscuity | - | 0.5201 | 52.01% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.4690 | 46.90% |
| Eye corrosion | - | 0.8877 | 88.77% |
| Eye irritation | - | 0.7908 | 79.08% |
| Skin irritation | + | 0.4922 | 49.22% |
| Skin corrosion | - | 0.8536 | 85.36% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8161 | 81.61% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | + | 0.5446 | 54.46% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5077 | 50.77% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5348 | 53.48% |
| Acute Oral Toxicity (c) | III | 0.8121 | 81.21% |
| Estrogen receptor binding | + | 0.7506 | 75.06% |
| Androgen receptor binding | - | 0.6610 | 66.10% |
| Thyroid receptor binding | - | 0.5219 | 52.19% |
| Glucocorticoid receptor binding | - | 0.4794 | 47.94% |
| Aromatase binding | + | 0.7118 | 71.18% |
| PPAR gamma | + | 0.7649 | 76.49% |
| Honey bee toxicity | - | 0.8918 | 89.18% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5568 | 55.68% |
| Fish aquatic toxicity | + | 0.8949 | 89.49% |
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 | 93.24% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.53% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.44% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.11% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.11% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.92% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.80% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.05% | 96.09% |
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 | 15765113 |
| LOTUS | LTS0164498 |
| wikiData | Q105003342 |