(S)-6-(2,9-dihydroxynonyl)-4-hydroxy-3-methyl-2H-pyran-2-one
| Internal ID | fe17e449-be8a-4eac-9267-725fa2e2cc7e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 6-[(2S)-2,9-dihydroxynonyl]-4-hydroxy-3-methylpyran-2-one |
| SMILES (Canonical) | CC1=C(C=C(OC1=O)CC(CCCCCCCO)O)O |
| SMILES (Isomeric) | CC1=C(C=C(OC1=O)C[C@H](CCCCCCCO)O)O |
| InChI | InChI=1S/C15H24O5/c1-11-14(18)10-13(20-15(11)19)9-12(17)7-5-3-2-4-6-8-16/h10,12,16-18H,2-9H2,1H3/t12-/m0/s1 |
| InChI Key | OOQJBRXSVCHJBJ-LBPRGKRZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H24O5 |
| Molecular Weight | 284.35 g/mol |
| Exact Mass | 284.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| CHEMBL3109313 |
| CHEBI:219114 |
| 6-[(2S)-2,9-dihydroxynonyl]-4-hydroxy-3-methylpyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9002 | 90.02% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9297 | 92.97% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | - | 0.7627 | 76.27% |
| P-glycoprotein inhibitior | - | 0.9151 | 91.51% |
| P-glycoprotein substrate | - | 0.8435 | 84.35% |
| CYP3A4 substrate | - | 0.5231 | 52.31% |
| CYP2C9 substrate | + | 0.6577 | 65.77% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.7935 | 79.35% |
| CYP2C9 inhibition | - | 0.9082 | 90.82% |
| CYP2C19 inhibition | - | 0.7713 | 77.13% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.8385 | 83.85% |
| CYP2C8 inhibition | - | 0.8857 | 88.57% |
| CYP inhibitory promiscuity | - | 0.9375 | 93.75% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7517 | 75.17% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8555 | 85.55% |
| Skin irritation | - | 0.7651 | 76.51% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3963 | 39.63% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5326 | 53.26% |
| skin sensitisation | - | 0.8520 | 85.20% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7733 | 77.33% |
| Acute Oral Toxicity (c) | III | 0.6821 | 68.21% |
| Estrogen receptor binding | + | 0.7868 | 78.68% |
| Androgen receptor binding | + | 0.5930 | 59.30% |
| Thyroid receptor binding | + | 0.6805 | 68.05% |
| Glucocorticoid receptor binding | + | 0.7598 | 75.98% |
| Aromatase binding | + | 0.5732 | 57.32% |
| PPAR gamma | + | 0.8236 | 82.36% |
| Honey bee toxicity | - | 0.9629 | 96.29% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7525 | 75.25% |
| Fish aquatic toxicity | + | 0.6799 | 67.99% |
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 | 96.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.88% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.58% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.31% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.38% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.37% | 93.18% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.36% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.70% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.64% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.24% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.02% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76328395 |
| LOTUS | LTS0164716 |
| wikiData | Q77567382 |