4,7-dimethyl-1-propan-2-yl-4a,5,6,8a-tetrahydro-2H-naphthalen-1-ol
| Internal ID | bc866cce-5982-4983-b8fa-21680f293c91 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4,7-dimethyl-1-propan-2-yl-4a,5,6,8a-tetrahydro-2H-naphthalen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h7,9-10,13-14,16H,5-6,8H2,1-4H3 |
| InChI Key | KITGSZPHAYLHEM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.7827 | 78.27% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6101 | 61.01% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9455 | 94.55% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8901 | 89.01% |
| P-glycoprotein inhibitior | - | 0.9385 | 93.85% |
| P-glycoprotein substrate | - | 0.8554 | 85.54% |
| CYP3A4 substrate | - | 0.5105 | 51.05% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7267 | 72.67% |
| CYP3A4 inhibition | - | 0.8748 | 87.48% |
| CYP2C9 inhibition | - | 0.7884 | 78.84% |
| CYP2C19 inhibition | - | 0.6563 | 65.63% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.8206 | 82.06% |
| CYP2C8 inhibition | - | 0.8588 | 85.88% |
| CYP inhibitory promiscuity | - | 0.8027 | 80.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5854 | 58.54% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.6309 | 63.09% |
| Skin irritation | + | 0.7005 | 70.05% |
| Skin corrosion | - | 0.9203 | 92.03% |
| Ames mutagenesis | - | 0.8470 | 84.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5904 | 59.04% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5388 | 53.88% |
| skin sensitisation | + | 0.7606 | 76.06% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7124 | 71.24% |
| Acute Oral Toxicity (c) | III | 0.8723 | 87.23% |
| Estrogen receptor binding | - | 0.8835 | 88.35% |
| Androgen receptor binding | - | 0.5431 | 54.31% |
| Thyroid receptor binding | - | 0.7236 | 72.36% |
| Glucocorticoid receptor binding | - | 0.6908 | 69.08% |
| Aromatase binding | - | 0.7930 | 79.30% |
| PPAR gamma | - | 0.7130 | 71.30% |
| Honey bee toxicity | - | 0.9339 | 93.39% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9228 | 92.28% |
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 | 94.48% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.96% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.39% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.60% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.27% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.17% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.66% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.79% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.48% | 93.56% |
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 | 74051513 |
| LOTUS | LTS0244052 |
| wikiData | Q105141678 |