(4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
| Internal ID | e2f39880-92ab-4765-872e-1461fba063c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (4aR,5R,8S)-4a-hydroxy-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O2/c1-9(2)12-5-4-10(3)14(16)7-6-11(15)8-13(12)14/h8-10,12,16H,4-7H2,1-3H3/t10-,12+,14-/m1/s1 |
| InChI Key | QSCUHKDLNLVMNB-SCDSUCTJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22O2 |
| Molecular Weight | 222.32 g/mol |
| Exact Mass | 222.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8506 | 85.06% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7920 | 79.20% |
| OATP2B1 inhibitior | - | 0.8494 | 84.94% |
| OATP1B1 inhibitior | + | 0.9504 | 95.04% |
| OATP1B3 inhibitior | + | 0.9783 | 97.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8945 | 89.45% |
| P-glycoprotein inhibitior | - | 0.9601 | 96.01% |
| P-glycoprotein substrate | - | 0.7821 | 78.21% |
| CYP3A4 substrate | + | 0.5096 | 50.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8829 | 88.29% |
| CYP3A4 inhibition | - | 0.8616 | 86.16% |
| CYP2C9 inhibition | - | 0.8489 | 84.89% |
| CYP2C19 inhibition | - | 0.6209 | 62.09% |
| CYP2D6 inhibition | - | 0.9425 | 94.25% |
| CYP1A2 inhibition | - | 0.8874 | 88.74% |
| CYP2C8 inhibition | - | 0.9762 | 97.62% |
| CYP inhibitory promiscuity | - | 0.8677 | 86.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5377 | 53.77% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.7959 | 79.59% |
| Skin irritation | + | 0.6366 | 63.66% |
| Skin corrosion | - | 0.9695 | 96.95% |
| Ames mutagenesis | - | 0.6007 | 60.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6161 | 61.61% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5753 | 57.53% |
| skin sensitisation | + | 0.5901 | 59.01% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8783 | 87.83% |
| Acute Oral Toxicity (c) | III | 0.8694 | 86.94% |
| Estrogen receptor binding | - | 0.8265 | 82.65% |
| Androgen receptor binding | - | 0.5968 | 59.68% |
| Thyroid receptor binding | - | 0.6852 | 68.52% |
| Glucocorticoid receptor binding | + | 0.5472 | 54.72% |
| Aromatase binding | - | 0.8199 | 81.99% |
| PPAR gamma | - | 0.8919 | 89.19% |
| Honey bee toxicity | - | 0.9198 | 91.98% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 96.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.09% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.52% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.18% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.27% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.26% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.76% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.25% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.27% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.41% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.33% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11644246 |
| LOTUS | LTS0047971 |
| wikiData | Q105226872 |