4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
| Internal ID | 2080fc55-2122-4eec-b160-7ddcfcabfebc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 4a-hydroxy-5,8a-dimethyl-3-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-10(2)12-8-15(17)11(3)6-5-7-14(15,4)9-13(12)16/h8,10-11,17H,5-7,9H2,1-4H3 |
| InChI Key | CRUIAACAZODGLK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.10 |
| 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 | + | 0.7423 | 74.23% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7894 | 78.94% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.9336 | 93.36% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8454 | 84.54% |
| P-glycoprotein inhibitior | - | 0.9305 | 93.05% |
| P-glycoprotein substrate | - | 0.8752 | 87.52% |
| CYP3A4 substrate | + | 0.5462 | 54.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | - | 0.7416 | 74.16% |
| CYP2C9 inhibition | - | 0.8372 | 83.72% |
| CYP2C19 inhibition | - | 0.6368 | 63.68% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.8078 | 80.78% |
| CYP2C8 inhibition | - | 0.9382 | 93.82% |
| CYP inhibitory promiscuity | - | 0.8371 | 83.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5367 | 53.67% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.5493 | 54.93% |
| Skin irritation | + | 0.6326 | 63.26% |
| Skin corrosion | - | 0.9760 | 97.60% |
| Ames mutagenesis | - | 0.7870 | 78.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6882 | 68.82% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6316 | 63.16% |
| skin sensitisation | + | 0.6949 | 69.49% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5818 | 58.18% |
| Acute Oral Toxicity (c) | III | 0.8241 | 82.41% |
| Estrogen receptor binding | - | 0.6818 | 68.18% |
| Androgen receptor binding | - | 0.6972 | 69.72% |
| Thyroid receptor binding | + | 0.5427 | 54.27% |
| Glucocorticoid receptor binding | - | 0.5995 | 59.95% |
| Aromatase binding | - | 0.6017 | 60.17% |
| PPAR gamma | - | 0.8297 | 82.97% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 98.01% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.87% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.37% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.40% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.78% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.39% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.05% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.07% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.35% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.30% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.56% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.50% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.44% | 100.00% |
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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| There are no matching plants. |
| PubChem | 162922424 |
| LOTUS | LTS0152260 |
| wikiData | Q104968902 |