[4-Methyl-4-(1-methyl-2-methylidenecyclopentyl)cyclohexen-1-yl]methanol
| Internal ID | 7901788f-fc68-4484-860a-0a00a1deb24e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | [4-methyl-4-(1-methyl-2-methylidenecyclopentyl)cyclohexen-1-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-12-5-4-8-15(12,3)14(2)9-6-13(11-16)7-10-14/h6,16H,1,4-5,7-11H2,2-3H3 |
| InChI Key | SGASIZRGMDDXOM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [4-Methyl-4-(1-methyl-2-methylidenecyclopentyl)cyclohexen-1-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/4-methyl-4-1-methyl-2-methylidenecyclopentylcyclohexen-1-ylmethanol.jpg "2D Structure of [4-Methyl-4-(1-methyl-2-methylidenecyclopentyl)cyclohexen-1-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.9436 | 94.36% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6610 | 66.10% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.8732 | 87.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5739 | 57.39% |
| P-glycoprotein inhibitior | - | 0.9428 | 94.28% |
| P-glycoprotein substrate | - | 0.8876 | 88.76% |
| CYP3A4 substrate | - | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 0.8218 | 82.18% |
| CYP2D6 substrate | - | 0.7703 | 77.03% |
| CYP3A4 inhibition | - | 0.8319 | 83.19% |
| CYP2C9 inhibition | - | 0.7970 | 79.70% |
| CYP2C19 inhibition | - | 0.8317 | 83.17% |
| CYP2D6 inhibition | - | 0.9036 | 90.36% |
| CYP1A2 inhibition | - | 0.8223 | 82.23% |
| CYP2C8 inhibition | - | 0.7883 | 78.83% |
| CYP inhibitory promiscuity | - | 0.6239 | 62.39% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.6077 | 60.77% |
| Eye corrosion | - | 0.9261 | 92.61% |
| Eye irritation | + | 0.6879 | 68.79% |
| Skin irritation | - | 0.7772 | 77.72% |
| Skin corrosion | - | 0.9790 | 97.90% |
| Ames mutagenesis | - | 0.5691 | 56.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3761 | 37.61% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | + | 0.6214 | 62.14% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6948 | 69.48% |
| Acute Oral Toxicity (c) | III | 0.8038 | 80.38% |
| Estrogen receptor binding | - | 0.8916 | 89.16% |
| Androgen receptor binding | - | 0.5980 | 59.80% |
| Thyroid receptor binding | - | 0.7736 | 77.36% |
| Glucocorticoid receptor binding | - | 0.5832 | 58.32% |
| Aromatase binding | - | 0.6560 | 65.60% |
| PPAR gamma | - | 0.7785 | 77.85% |
| Honey bee toxicity | - | 0.9263 | 92.63% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.20% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.61% | 97.79% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.00% | 99.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.30% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.47% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.11% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.60% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.34% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.84% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.18% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101417457 |
| LOTUS | LTS0044183 |
| wikiData | Q105252197 |