2-(3,7-Dihydroxy-6,8-dimethyldeca-4,8-dien-2-yl)-6-methoxypyran-4-one
| Internal ID | 7cda8e87-fdec-4fc5-a2d1-424c11707a60 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2-(3,7-dihydroxy-6,8-dimethyldeca-4,8-dien-2-yl)-6-methoxypyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O5/c1-6-11(2)18(21)12(3)7-8-15(20)13(4)16-9-14(19)10-17(22-5)23-16/h6-10,12-13,15,18,20-21H,1-5H3 |
| InChI Key | OEFBQQFPQKKRJV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O5 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9578 | 95.78% |
| Caco-2 | + | 0.5757 | 57.57% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7897 | 78.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8697 | 86.97% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4928 | 49.28% |
| P-glycoprotein inhibitior | - | 0.7463 | 74.63% |
| P-glycoprotein substrate | - | 0.8681 | 86.81% |
| CYP3A4 substrate | - | 0.5214 | 52.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8249 | 82.49% |
| CYP3A4 inhibition | - | 0.6902 | 69.02% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | + | 0.5758 | 57.58% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | - | 0.8059 | 80.59% |
| CYP2C8 inhibition | - | 0.8411 | 84.11% |
| CYP inhibitory promiscuity | - | 0.5066 | 50.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7929 | 79.29% |
| Carcinogenicity (trinary) | Non-required | 0.4512 | 45.12% |
| Eye corrosion | - | 0.9365 | 93.65% |
| Eye irritation | - | 0.9821 | 98.21% |
| Skin irritation | - | 0.5847 | 58.47% |
| Skin corrosion | - | 0.9815 | 98.15% |
| Ames mutagenesis | - | 0.6837 | 68.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4112 | 41.12% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8385 | 83.85% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6959 | 69.59% |
| Acute Oral Toxicity (c) | III | 0.5029 | 50.29% |
| Estrogen receptor binding | + | 0.6498 | 64.98% |
| Androgen receptor binding | - | 0.5228 | 52.28% |
| Thyroid receptor binding | + | 0.6641 | 66.41% |
| Glucocorticoid receptor binding | + | 0.5977 | 59.77% |
| Aromatase binding | + | 0.6315 | 63.15% |
| PPAR gamma | - | 0.6393 | 63.93% |
| Honey bee toxicity | - | 0.7662 | 76.62% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8300 | 83.00% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.03% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.25% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.22% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.36% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.36% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.23% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.21% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.16% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.86% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.78% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.66% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.07% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.98% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163047225 |
| LOTUS | LTS0112372 |
| wikiData | Q105190221 |