1-[2-(2-Hydroxyhept-6-enyl)-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol
| Internal ID | 9e88a38d-a255-4c89-869e-a972547d00c2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 1-[2-(2-hydroxyhept-6-enyl)-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H38O5/c1-3-4-6-9-18(24)16-19-12-14-22(26-19)13-11-17(2)21(27-22)20(25)10-7-5-8-15-23/h3,5,7,17-21,23-25H,1,4,6,8-16H2,2H3 |
| InChI Key | UFINFOBIPVLSLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H38O5 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 1-[2-(2-Hydroxyhept-6-enyl)-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1-2-2-hydroxyhept-6-enyl-8-methyl-16-dioxaspiro45decan-7-ylhex-3-ene-16-diol.jpg "2D Structure of 1-[2-(2-Hydroxyhept-6-enyl)-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]hex-3-ene-1,6-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7223 | 72.23% |
| Caco-2 | - | 0.7494 | 74.94% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6243 | 62.43% |
| OATP2B1 inhibitior | - | 0.7191 | 71.91% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6602 | 66.02% |
| BSEP inhibitior | + | 0.5843 | 58.43% |
| P-glycoprotein inhibitior | - | 0.6652 | 66.52% |
| P-glycoprotein substrate | - | 0.5454 | 54.54% |
| CYP3A4 substrate | + | 0.6482 | 64.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7891 | 78.91% |
| CYP3A4 inhibition | - | 0.8354 | 83.54% |
| CYP2C9 inhibition | - | 0.9143 | 91.43% |
| CYP2C19 inhibition | - | 0.8917 | 89.17% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.8733 | 87.33% |
| CYP2C8 inhibition | - | 0.5872 | 58.72% |
| CYP inhibitory promiscuity | - | 0.9546 | 95.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9692 | 96.92% |
| Skin irritation | - | 0.6630 | 66.30% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.7519 | 75.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4144 | 41.44% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5370 | 53.70% |
| skin sensitisation | - | 0.8882 | 88.82% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6290 | 62.90% |
| Acute Oral Toxicity (c) | III | 0.5780 | 57.80% |
| Estrogen receptor binding | + | 0.8299 | 82.99% |
| Androgen receptor binding | - | 0.5419 | 54.19% |
| Thyroid receptor binding | + | 0.5549 | 55.49% |
| Glucocorticoid receptor binding | + | 0.7984 | 79.84% |
| Aromatase binding | + | 0.6964 | 69.64% |
| PPAR gamma | + | 0.5977 | 59.77% |
| Honey bee toxicity | - | 0.8312 | 83.12% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.8977 | 89.77% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.95% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.63% | 97.25% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.56% | 92.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.54% | 94.66% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.18% | 97.93% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 88.82% | 97.34% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.27% | 92.12% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.19% | 97.64% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.76% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.38% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.59% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.73% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.60% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.18% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.10% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.07% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.63% | 95.58% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.30% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.68% | 97.09% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.77% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.59% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73084638 |
| LOTUS | LTS0091313 |
| wikiData | Q105271888 |