(1S,4S,8S)-8,9-Dihydroxy-p-menthane-2-one
| Internal ID | f37c01ee-0b9c-4f86-9501-486af1ac79d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | (2S,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methylcyclohexan-1-one |
| SMILES (Canonical) | CC1CCC(CC1=O)C(C)(CO)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](CC1=O)[C@@](C)(CO)O |
| InChI | InChI=1S/C10H18O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-8,11,13H,3-6H2,1-2H3/t7-,8-,10+/m0/s1 |
| InChI Key | JICIVEUAPHTTNP-OYNCUSHFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O3 |
| Molecular Weight | 186.25 g/mol |
| Exact Mass | 186.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.73 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9758 | 97.58% |
| Caco-2 | - | 0.5227 | 52.27% |
| Blood Brain Barrier | - | 0.5115 | 51.15% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9072 | 90.72% |
| OATP2B1 inhibitior | - | 0.8362 | 83.62% |
| OATP1B1 inhibitior | + | 0.9244 | 92.44% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7083 | 70.83% |
| BSEP inhibitior | - | 0.9023 | 90.23% |
| P-glycoprotein inhibitior | - | 0.9714 | 97.14% |
| P-glycoprotein substrate | - | 0.8686 | 86.86% |
| CYP3A4 substrate | - | 0.5324 | 53.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8269 | 82.69% |
| CYP3A4 inhibition | - | 0.8252 | 82.52% |
| CYP2C9 inhibition | - | 0.7474 | 74.74% |
| CYP2C19 inhibition | - | 0.9366 | 93.66% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.7349 | 73.49% |
| CYP2C8 inhibition | - | 0.9630 | 96.30% |
| CYP inhibitory promiscuity | - | 0.9833 | 98.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7208 | 72.08% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | + | 0.6357 | 63.57% |
| Skin irritation | - | 0.7147 | 71.47% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.7528 | 75.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8239 | 82.39% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6301 | 63.01% |
| skin sensitisation | - | 0.6195 | 61.95% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5666 | 56.66% |
| Acute Oral Toxicity (c) | III | 0.6948 | 69.48% |
| Estrogen receptor binding | - | 0.8916 | 89.16% |
| Androgen receptor binding | - | 0.7260 | 72.60% |
| Thyroid receptor binding | - | 0.8336 | 83.36% |
| Glucocorticoid receptor binding | - | 0.7173 | 71.73% |
| Aromatase binding | - | 0.7501 | 75.01% |
| PPAR gamma | - | 0.8680 | 86.80% |
| Honey bee toxicity | - | 0.9683 | 96.83% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8141 | 81.41% |
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 | 98.57% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.39% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.82% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.99% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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