(6-Hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl acetate
| Internal ID | e71f3ef4-fd66-4cd9-854f-c60c540d4e92 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O3/c1-11-6-7-14-16(3,4)15(19)8-9-17(14,5)13(11)10-20-12(2)18/h6,13-15,19H,7-10H2,1-5H3 |
| InChI Key | VPVQYTZFTFTKLQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O3 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.7052 | 70.52% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9001 | 90.01% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9585 | 95.85% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6849 | 68.49% |
| P-glycoprotein inhibitior | - | 0.9123 | 91.23% |
| P-glycoprotein substrate | - | 0.9093 | 90.93% |
| CYP3A4 substrate | + | 0.6447 | 64.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8288 | 82.88% |
| CYP2C9 inhibition | - | 0.6268 | 62.68% |
| CYP2C19 inhibition | - | 0.7496 | 74.96% |
| CYP2D6 inhibition | - | 0.9362 | 93.62% |
| CYP1A2 inhibition | - | 0.8686 | 86.86% |
| CYP2C8 inhibition | - | 0.8287 | 82.87% |
| CYP inhibitory promiscuity | - | 0.8153 | 81.53% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5876 | 58.76% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.6206 | 62.06% |
| Skin irritation | - | 0.5583 | 55.83% |
| Skin corrosion | - | 0.9779 | 97.79% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4065 | 40.65% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5943 | 59.43% |
| skin sensitisation | - | 0.6276 | 62.76% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6658 | 66.58% |
| Acute Oral Toxicity (c) | III | 0.7606 | 76.06% |
| Estrogen receptor binding | + | 0.5509 | 55.09% |
| Androgen receptor binding | - | 0.5670 | 56.70% |
| Thyroid receptor binding | - | 0.4890 | 48.90% |
| Glucocorticoid receptor binding | + | 0.6788 | 67.88% |
| Aromatase binding | - | 0.6854 | 68.54% |
| PPAR gamma | - | 0.5296 | 52.96% |
| Honey bee toxicity | - | 0.8694 | 86.94% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.70% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.28% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.45% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.71% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.56% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.35% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.25% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.68% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.66% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.97% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.63% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.18% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72751362 |
| LOTUS | LTS0228769 |
| wikiData | Q105291046 |