(6Z,9S)-3,4-trans-9-hydroxy-3-methyldodec-6-en-4-olide
| Internal ID | 804f5e96-361d-4d00-8fb9-c809e6adf666 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 5-[(Z,5S)-5-hydroxyoct-2-enyl]-4-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O3/c1-3-6-11(14)7-4-5-8-12-10(2)9-13(15)16-12/h4-5,10-12,14H,3,6-9H2,1-2H3/b5-4-/t10?,11-,12?/m0/s1 |
| InChI Key | RIJOBLHGDPBGDU-LXJGKSFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H22O3 |
| Molecular Weight | 226.31 g/mol |
| Exact Mass | 226.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.5891 | 58.91% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6229 | 62.29% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.8793 | 87.93% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7877 | 78.77% |
| P-glycoprotein inhibitior | - | 0.9572 | 95.72% |
| P-glycoprotein substrate | - | 0.8655 | 86.55% |
| CYP3A4 substrate | - | 0.5298 | 52.98% |
| CYP2C9 substrate | - | 0.8537 | 85.37% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.6801 | 68.01% |
| CYP2C9 inhibition | - | 0.9317 | 93.17% |
| CYP2C19 inhibition | - | 0.8491 | 84.91% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.8065 | 80.65% |
| CYP2C8 inhibition | - | 0.9432 | 94.32% |
| CYP inhibitory promiscuity | - | 0.9201 | 92.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7088 | 70.88% |
| Eye corrosion | - | 0.9576 | 95.76% |
| Eye irritation | - | 0.8275 | 82.75% |
| Skin irritation | + | 0.6028 | 60.28% |
| Skin corrosion | - | 0.8693 | 86.93% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5134 | 51.34% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5198 | 51.98% |
| skin sensitisation | - | 0.5969 | 59.69% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6544 | 65.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6018 | 60.18% |
| Acute Oral Toxicity (c) | III | 0.6192 | 61.92% |
| Estrogen receptor binding | - | 0.6665 | 66.65% |
| Androgen receptor binding | - | 0.8003 | 80.03% |
| Thyroid receptor binding | - | 0.7778 | 77.78% |
| Glucocorticoid receptor binding | + | 0.6299 | 62.99% |
| Aromatase binding | - | 0.6941 | 69.41% |
| PPAR gamma | - | 0.7210 | 72.10% |
| Honey bee toxicity | - | 0.9292 | 92.92% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9628 | 96.28% |
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 | 96.59% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.49% | 98.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.19% | 96.61% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.78% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.23% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.28% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.57% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.78% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.28% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.81% | 94.73% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.04% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583303 |
| LOTUS | LTS0179593 |
| wikiData | Q75058848 |