OH-3984-K2
| Internal ID | e2114d60-e005-4f22-9f51-1120da58569c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28O4/c1-13(15(3)19)7-6-8-14(2)16(21-5)9-11-18(4)12-10-17(20)22-18/h8-13,15-16,19H,6-7H2,1-5H3/b11-9+,14-8+ |
| InChI Key | ZJLAFXAOEXRLEN-NKLYCRJGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H28O4 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9646 | 96.46% |
| Caco-2 | + | 0.6706 | 67.06% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6404 | 64.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8453 | 84.53% |
| OATP1B3 inhibitior | + | 0.8666 | 86.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7975 | 79.75% |
| P-glycoprotein inhibitior | - | 0.7646 | 76.46% |
| P-glycoprotein substrate | - | 0.7908 | 79.08% |
| CYP3A4 substrate | + | 0.6091 | 60.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.7847 | 78.47% |
| CYP2C9 inhibition | - | 0.6403 | 64.03% |
| CYP2C19 inhibition | - | 0.7456 | 74.56% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.5783 | 57.83% |
| CYP2C8 inhibition | - | 0.7627 | 76.27% |
| CYP inhibitory promiscuity | - | 0.6830 | 68.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.5790 | 57.90% |
| Eye corrosion | - | 0.9629 | 96.29% |
| Eye irritation | - | 0.9683 | 96.83% |
| Skin irritation | - | 0.5566 | 55.66% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6971 | 69.71% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5871 | 58.71% |
| skin sensitisation | - | 0.6648 | 66.48% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5293 | 52.93% |
| Acute Oral Toxicity (c) | III | 0.5737 | 57.37% |
| Estrogen receptor binding | + | 0.5824 | 58.24% |
| Androgen receptor binding | - | 0.6401 | 64.01% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5858 | 58.58% |
| Aromatase binding | + | 0.5980 | 59.80% |
| PPAR gamma | - | 0.6297 | 62.97% |
| Honey bee toxicity | - | 0.8042 | 80.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8504 | 85.04% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.52% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.15% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.96% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.58% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.73% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.99% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.13% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.89% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.50% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.12% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.00% | 89.00% |
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 | 10403025 |
| LOTUS | LTS0252366 |
| wikiData | Q105377965 |