8a-Hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-4,7-dihydronaphthalen-1-one
| Internal ID | 30ad84ff-a6a4-4ee5-9464-a0abb63bbbfd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 8a-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-4,7-dihydronaphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O2/c1-10(2)12-7-9-14(4)8-5-6-11(3)15(14,17)13(12)16/h5,7-8,10,17H,3,6,9H2,1-2,4H3 |
| InChI Key | AYPBNCOWNGJMTJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.80 |
| 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 | + | 0.6958 | 69.58% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6914 | 69.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.8903 | 89.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5981 | 59.81% |
| P-glycoprotein inhibitior | - | 0.9390 | 93.90% |
| P-glycoprotein substrate | - | 0.8865 | 88.65% |
| CYP3A4 substrate | + | 0.5623 | 56.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8810 | 88.10% |
| CYP3A4 inhibition | - | 0.7153 | 71.53% |
| CYP2C9 inhibition | - | 0.7482 | 74.82% |
| CYP2C19 inhibition | - | 0.6662 | 66.62% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.8277 | 82.77% |
| CYP2C8 inhibition | - | 0.9228 | 92.28% |
| CYP inhibitory promiscuity | - | 0.7364 | 73.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5547 | 55.47% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.6291 | 62.91% |
| Skin irritation | - | 0.6027 | 60.27% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8185 | 81.85% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | + | 0.7703 | 77.03% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5814 | 58.14% |
| Acute Oral Toxicity (c) | III | 0.7624 | 76.24% |
| Estrogen receptor binding | - | 0.6888 | 68.88% |
| Androgen receptor binding | - | 0.6240 | 62.40% |
| Thyroid receptor binding | + | 0.5192 | 51.92% |
| Glucocorticoid receptor binding | - | 0.5611 | 56.11% |
| Aromatase binding | - | 0.5457 | 54.57% |
| PPAR gamma | - | 0.7385 | 73.85% |
| Honey bee toxicity | - | 0.8793 | 87.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.46% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.95% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.55% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.53% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.35% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.62% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.77% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.99% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.71% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.11% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.54% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.70% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.53% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162894676 |
| LOTUS | LTS0191594 |
| wikiData | Q104921307 |