(4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one
| Internal ID | be3ce7d4-e77c-4759-9688-2931c3dad577 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one |
| SMILES (Canonical) | CCC(C(C)C=CC=CC(=O)CC)O |
| SMILES (Isomeric) | CC[C@@H]([C@@H](C)/C=C/C=C/C(=O)CC)O |
| InChI | InChI=1S/C12H20O2/c1-4-11(13)9-7-6-8-10(3)12(14)5-2/h6-10,12,14H,4-5H2,1-3H3/b8-6+,9-7+/t10-,12-/m0/s1 |
| InChI Key | ZRSXBEYTFQCFGN-MCCOIUSVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H20O2 |
| Molecular Weight | 196.29 g/mol |
| Exact Mass | 196.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8500 | 85.00% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5410 | 54.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8047 | 80.47% |
| P-glycoprotein inhibitior | - | 0.9797 | 97.97% |
| P-glycoprotein substrate | - | 0.9208 | 92.08% |
| CYP3A4 substrate | - | 0.6270 | 62.70% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.9117 | 91.17% |
| CYP2C9 inhibition | - | 0.9413 | 94.13% |
| CYP2C19 inhibition | - | 0.8879 | 88.79% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.7499 | 74.99% |
| CYP2C8 inhibition | - | 0.9579 | 95.79% |
| CYP inhibitory promiscuity | - | 0.8929 | 89.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.7585 | 75.85% |
| Eye corrosion | + | 0.8560 | 85.60% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | + | 0.8512 | 85.12% |
| Skin corrosion | + | 0.6129 | 61.29% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6560 | 65.60% |
| Micronuclear | - | 0.9626 | 96.26% |
| Hepatotoxicity | - | 0.6176 | 61.76% |
| skin sensitisation | + | 0.8555 | 85.55% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.8608 | 86.08% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7489 | 74.89% |
| Acute Oral Toxicity (c) | III | 0.9449 | 94.49% |
| Estrogen receptor binding | - | 0.9177 | 91.77% |
| Androgen receptor binding | - | 0.8594 | 85.94% |
| Thyroid receptor binding | - | 0.7754 | 77.54% |
| Glucocorticoid receptor binding | - | 0.8088 | 80.88% |
| Aromatase binding | - | 0.8400 | 84.00% |
| PPAR gamma | - | 0.5664 | 56.64% |
| Honey bee toxicity | - | 0.9458 | 94.58% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | - | 0.6905 | 69.05% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.00% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.85% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.18% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.76% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.60% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.76% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.82% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.46% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.02% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162925209 |
| LOTUS | LTS0268561 |
| wikiData | Q105382226 |