4-Methylidene-1-propan-2-ylcyclohexan-1-ol
| Internal ID | 19297bef-3fbc-48c7-a818-52478be94e77 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | 4-methylidene-1-propan-2-ylcyclohexan-1-ol |
| SMILES (Canonical) | CC(C)C1(CCC(=C)CC1)O |
| SMILES (Isomeric) | CC(C)C1(CCC(=C)CC1)O |
| InChI | InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h8,11H,3-7H2,1-2H3 |
| InChI Key | OCWKXVANBBPRFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O |
| Molecular Weight | 154.25 g/mol |
| Exact Mass | 154.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.7437 | 74.37% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5335 | 53.35% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.9516 | 95.16% |
| OATP1B3 inhibitior | + | 0.9177 | 91.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9395 | 93.95% |
| P-glycoprotein inhibitior | - | 0.9797 | 97.97% |
| P-glycoprotein substrate | - | 0.9693 | 96.93% |
| CYP3A4 substrate | - | 0.6878 | 68.78% |
| CYP2C9 substrate | - | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | - | 0.9025 | 90.25% |
| CYP2C9 inhibition | - | 0.8481 | 84.81% |
| CYP2C19 inhibition | - | 0.8304 | 83.04% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.8879 | 88.79% |
| CYP2C8 inhibition | - | 0.9879 | 98.79% |
| CYP inhibitory promiscuity | - | 0.9285 | 92.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.6373 | 63.73% |
| Eye corrosion | - | 0.8130 | 81.30% |
| Eye irritation | + | 0.9780 | 97.80% |
| Skin irritation | + | 0.6908 | 69.08% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6885 | 68.85% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7343 | 73.43% |
| skin sensitisation | + | 0.8683 | 86.83% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4503 | 45.03% |
| Acute Oral Toxicity (c) | III | 0.8098 | 80.98% |
| Estrogen receptor binding | - | 0.9146 | 91.46% |
| Androgen receptor binding | - | 0.7480 | 74.80% |
| Thyroid receptor binding | - | 0.8893 | 88.93% |
| Glucocorticoid receptor binding | - | 0.7618 | 76.18% |
| Aromatase binding | - | 0.8182 | 81.82% |
| PPAR gamma | - | 0.8396 | 83.96% |
| Honey bee toxicity | - | 0.9595 | 95.95% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9314 | 93.14% |
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 | 88.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.08% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.36% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 10197791 |
| NPASS | NPC2605 |
| LOTUS | LTS0187495 |
| wikiData | Q105189625 |