5-(7-Hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-2-ene-1,4-diol
| Internal ID | 0139ad5c-896d-44b1-a854-c38067dbaa99 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 5-(7-hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-2-ene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-9-6-12(18)13(2,7-10(9)16)14(3)5-4-11(17)15(14)8-19-15/h6,10-12,16-18H,4-5,7-8H2,1-3H3 |
| InChI Key | ZONWKWNIGHMJLK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-(7-Hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-2-ene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5-7-hydroxy-4-methyl-1-oxaspiro24heptan-4-yl-25-dimethylcyclohex-2-ene-14-diol.jpg "2D Structure of 5-(7-Hydroxy-4-methyl-1-oxaspiro[2.4]heptan-4-yl)-2,5-dimethylcyclohex-2-ene-1,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9766 | 97.66% |
| Caco-2 | + | 0.5486 | 54.86% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6462 | 64.62% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.8758 | 87.58% |
| OATP1B3 inhibitior | + | 0.9633 | 96.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8316 | 83.16% |
| P-glycoprotein inhibitior | - | 0.9395 | 93.95% |
| P-glycoprotein substrate | - | 0.7402 | 74.02% |
| CYP3A4 substrate | + | 0.5663 | 56.63% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.7473 | 74.73% |
| CYP3A4 inhibition | - | 0.8599 | 85.99% |
| CYP2C9 inhibition | - | 0.7857 | 78.57% |
| CYP2C19 inhibition | - | 0.8280 | 82.80% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.7983 | 79.83% |
| CYP2C8 inhibition | - | 0.7811 | 78.11% |
| CYP inhibitory promiscuity | - | 0.9258 | 92.58% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5663 | 56.63% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.8549 | 85.49% |
| Skin irritation | - | 0.5760 | 57.60% |
| Skin corrosion | - | 0.9454 | 94.54% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6959 | 69.59% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5551 | 55.51% |
| skin sensitisation | - | 0.8274 | 82.74% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6797 | 67.97% |
| Acute Oral Toxicity (c) | III | 0.3655 | 36.55% |
| Estrogen receptor binding | + | 0.7245 | 72.45% |
| Androgen receptor binding | + | 0.5639 | 56.39% |
| Thyroid receptor binding | + | 0.5827 | 58.27% |
| Glucocorticoid receptor binding | + | 0.6909 | 69.09% |
| Aromatase binding | + | 0.5928 | 59.28% |
| PPAR gamma | - | 0.6673 | 66.73% |
| Honey bee toxicity | - | 0.9264 | 92.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9255 | 92.55% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.68% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.55% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.83% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.96% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.86% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.24% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.06% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.62% | 95.89% |
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| PubChem | 162979460 |
| LOTUS | LTS0139208 |
| wikiData | Q105380601 |