Cucumber alcohol
| Internal ID | d8fc6ced-dc31-4541-a0db-0ad3232a7960 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2E,6E)-nona-2,6-dien-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3+,8-7+ |
| InChI Key | AMXYRHBJZOVHOL-DYWGDJMRSA-N |
| Popularity | 25 references in papers |
| Molecular Formula | C9H16O |
| Molecular Weight | 140.22 g/mol |
| Exact Mass | 140.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| RefChem:579517 |
| (2E,6E)-Nona-2,6-dien-1-ol |
| 5820-89-3 |
| Violet-leaf alcohol |
| 2,6-NONADIENOL |
| (E,Z)-2,6-nonadienol |
| EINECS 227-394-9 |
| SCHEMBL162446 |
| CHEBI:195701 |
| DTXSID401312577 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | + | 0.9237 | 92.37% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5242 | 52.42% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8968 | 89.68% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8549 | 85.49% |
| P-glycoprotein inhibitior | - | 0.9868 | 98.68% |
| P-glycoprotein substrate | - | 0.9768 | 97.68% |
| CYP3A4 substrate | - | 0.7433 | 74.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7528 | 75.28% |
| CYP3A4 inhibition | - | 0.9563 | 95.63% |
| CYP2C9 inhibition | - | 0.8900 | 89.00% |
| CYP2C19 inhibition | - | 0.9196 | 91.96% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.6930 | 69.30% |
| CYP2C8 inhibition | - | 0.9817 | 98.17% |
| CYP inhibitory promiscuity | - | 0.6984 | 69.84% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6015 | 60.15% |
| Eye corrosion | + | 0.9305 | 93.05% |
| Eye irritation | + | 0.9760 | 97.60% |
| Skin irritation | + | 0.6508 | 65.08% |
| Skin corrosion | - | 0.9838 | 98.38% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4744 | 47.44% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.9024 | 90.24% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6516 | 65.16% |
| Acute Oral Toxicity (c) | III | 0.7940 | 79.40% |
| Estrogen receptor binding | - | 0.9265 | 92.65% |
| Androgen receptor binding | - | 0.9383 | 93.83% |
| Thyroid receptor binding | - | 0.8320 | 83.20% |
| Glucocorticoid receptor binding | - | 0.6667 | 66.67% |
| Aromatase binding | - | 0.8334 | 83.34% |
| PPAR gamma | - | 0.6871 | 68.71% |
| Honey bee toxicity | - | 0.9788 | 97.88% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.7021 | 70.21% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.99% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.15% | 99.17% |
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