7-Ethyl-4-hydroxyundec-7-ene-3,6-dione
| Internal ID | 93cdd474-3750-4ba2-baac-d2dbf58371c0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 7-ethyl-4-hydroxyundec-7-ene-3,6-dione |
| SMILES (Canonical) | CCCC=C(CC)C(=O)CC(C(=O)CC)O |
| SMILES (Isomeric) | CCCC=C(CC)C(=O)CC(C(=O)CC)O |
| InChI | InChI=1S/C13H22O3/c1-4-7-8-10(5-2)12(15)9-13(16)11(14)6-3/h8,13,16H,4-7,9H2,1-3H3 |
| InChI Key | FORDTPYVXPUZAX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22O3 |
| Molecular Weight | 226.31 g/mol |
| Exact Mass | 226.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.9153 | 91.53% |
| Blood Brain Barrier | + | 0.7804 | 78.04% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7015 | 70.15% |
| OATP2B1 inhibitior | - | 0.8468 | 84.68% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7863 | 78.63% |
| P-glycoprotein inhibitior | - | 0.9267 | 92.67% |
| P-glycoprotein substrate | - | 0.9184 | 91.84% |
| CYP3A4 substrate | - | 0.6100 | 61.00% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.7591 | 75.91% |
| CYP2C9 inhibition | - | 0.8733 | 87.33% |
| CYP2C19 inhibition | - | 0.8304 | 83.04% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.7557 | 75.57% |
| CYP2C8 inhibition | - | 0.9431 | 94.31% |
| CYP inhibitory promiscuity | - | 0.9085 | 90.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5855 | 58.55% |
| Eye corrosion | - | 0.7762 | 77.62% |
| Eye irritation | + | 0.6702 | 67.02% |
| Skin irritation | - | 0.5898 | 58.98% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5387 | 53.87% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.5787 | 57.87% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8922 | 89.22% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5701 | 57.01% |
| Acute Oral Toxicity (c) | III | 0.5198 | 51.98% |
| Estrogen receptor binding | - | 0.7440 | 74.40% |
| Androgen receptor binding | - | 0.6447 | 64.47% |
| Thyroid receptor binding | - | 0.6875 | 68.75% |
| Glucocorticoid receptor binding | + | 0.5628 | 56.28% |
| Aromatase binding | - | 0.8871 | 88.71% |
| PPAR gamma | - | 0.6410 | 64.10% |
| Honey bee toxicity | - | 0.9317 | 93.17% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8718 | 87.18% |
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 | 93.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.01% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.22% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.14% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.50% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.92% | 97.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.50% | 100.00% |
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 | 162985553 |
| LOTUS | LTS0010402 |
| wikiData | Q104166634 |