(Z)-oct-2-en-3-ol
| Internal ID | f1b1886a-4efc-4e90-aa21-1a370c221751 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Enols |
| IUPAC Name | (Z)-oct-2-en-3-ol |
| SMILES (Canonical) | CCCCCC(=CC)O |
| SMILES (Isomeric) | CCCCC/C(=C/C)/O |
| InChI | InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,9H,3,5-7H2,1-2H3/b8-4- |
| InChI Key | UIRVMCAAPSEQTC-YWEYNIOJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H16O |
| Molecular Weight | 128.21 g/mol |
| Exact Mass | 128.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.9518 | 95.18% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.3973 | 39.73% |
| OATP2B1 inhibitior | - | 0.8454 | 84.54% |
| OATP1B1 inhibitior | + | 0.8443 | 84.43% |
| OATP1B3 inhibitior | + | 0.9169 | 91.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9339 | 93.39% |
| P-glycoprotein inhibitior | - | 0.9881 | 98.81% |
| P-glycoprotein substrate | - | 0.9405 | 94.05% |
| CYP3A4 substrate | - | 0.7751 | 77.51% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.7785 | 77.85% |
| CYP3A4 inhibition | - | 0.9060 | 90.60% |
| CYP2C9 inhibition | - | 0.9021 | 90.21% |
| CYP2C19 inhibition | - | 0.8798 | 87.98% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | + | 0.6479 | 64.79% |
| CYP2C8 inhibition | - | 0.9461 | 94.61% |
| CYP inhibitory promiscuity | - | 0.6503 | 65.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6519 | 65.19% |
| Eye corrosion | + | 0.4770 | 47.70% |
| Eye irritation | + | 0.9728 | 97.28% |
| Skin irritation | + | 0.6680 | 66.80% |
| Skin corrosion | - | 0.8759 | 87.59% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6515 | 65.15% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6049 | 60.49% |
| skin sensitisation | + | 0.9420 | 94.20% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.9406 | 94.06% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6786 | 67.86% |
| Estrogen receptor binding | - | 0.9355 | 93.55% |
| Androgen receptor binding | - | 0.8621 | 86.21% |
| Thyroid receptor binding | - | 0.8409 | 84.09% |
| Glucocorticoid receptor binding | - | 0.8435 | 84.35% |
| Aromatase binding | - | 0.8717 | 87.17% |
| PPAR gamma | - | 0.8401 | 84.01% |
| Honey bee toxicity | - | 0.9905 | 99.05% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5846 | 58.46% |
| Fish aquatic toxicity | + | 0.8202 | 82.02% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.39% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.08% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.84% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.38% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.46% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.46% | 97.29% |
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 | 15695273 |
| LOTUS | LTS0067334 |
| wikiData | Q105273552 |