4-(4-Hydroxy-1,4-dimethylcyclohex-2-en-1-yl)-4-methyl-1-oxaspiro[2.4]heptan-7-ol
| Internal ID | 9baf869e-40ab-4268-bf52-3d8c6223b3c7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 4-(4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl)-4-methyl-1-oxaspiro[2.4]heptan-7-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-12(6-8-13(2,17)9-7-12)14(3)5-4-11(16)15(14)10-18-15/h6,8,11,16-17H,4-5,7,9-10H2,1-3H3 |
| InChI Key | UNKZRHRAZRDEOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-(4-Hydroxy-1,4-dimethylcyclohex-2-en-1-yl)-4-methyl-1-oxaspiro[2.4]heptan-7-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4-4-hydroxy-14-dimethylcyclohex-2-en-1-yl-4-methyl-1-oxaspiro24heptan-7-ol.jpg "2D Structure of 4-(4-Hydroxy-1,4-dimethylcyclohex-2-en-1-yl)-4-methyl-1-oxaspiro[2.4]heptan-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.7917 | 79.17% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6034 | 60.34% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9420 | 94.20% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7936 | 79.36% |
| BSEP inhibitior | - | 0.8028 | 80.28% |
| P-glycoprotein inhibitior | - | 0.9507 | 95.07% |
| P-glycoprotein substrate | - | 0.8076 | 80.76% |
| CYP3A4 substrate | + | 0.5558 | 55.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7766 | 77.66% |
| CYP3A4 inhibition | - | 0.8570 | 85.70% |
| CYP2C9 inhibition | - | 0.7178 | 71.78% |
| CYP2C19 inhibition | - | 0.7854 | 78.54% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.7220 | 72.20% |
| CYP2C8 inhibition | - | 0.8487 | 84.87% |
| CYP inhibitory promiscuity | - | 0.9357 | 93.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5824 | 58.24% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | - | 0.8641 | 86.41% |
| Skin irritation | - | 0.6537 | 65.37% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7063 | 70.63% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5031 | 50.31% |
| skin sensitisation | - | 0.7869 | 78.69% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7355 | 73.55% |
| Acute Oral Toxicity (c) | III | 0.4776 | 47.76% |
| Estrogen receptor binding | - | 0.5314 | 53.14% |
| Androgen receptor binding | + | 0.5970 | 59.70% |
| Thyroid receptor binding | + | 0.5964 | 59.64% |
| Glucocorticoid receptor binding | + | 0.5761 | 57.61% |
| Aromatase binding | - | 0.5418 | 54.18% |
| PPAR gamma | - | 0.7642 | 76.42% |
| Honey bee toxicity | - | 0.9113 | 91.13% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7969 | 79.69% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.91% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.78% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.82% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.92% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.81% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.66% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.64% | 96.77% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.09% | 98.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.90% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.69% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.47% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.05% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.96% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.57% | 93.04% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.29% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12444493 |
| LOTUS | LTS0029068 |
| wikiData | Q105276028 |