(1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) formate
| Internal ID | a0b9388a-90a9-4fa7-96ab-6a320b7270fe |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | (1-acetyl-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) formate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-9-6-12(18)7-11-4-5-13(19-8-16)14(10(2)17)15(9,11)3/h7-9,12-14,18H,4-6H2,1-3H3 |
| InChI Key | SOBSKWVVRYYQRP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.5895 | 58.95% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7839 | 78.39% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8861 | 88.61% |
| OATP1B3 inhibitior | + | 0.8778 | 87.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | - | 0.7254 | 72.54% |
| P-glycoprotein inhibitior | - | 0.8847 | 88.47% |
| P-glycoprotein substrate | - | 0.7621 | 76.21% |
| CYP3A4 substrate | + | 0.6553 | 65.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8482 | 84.82% |
| CYP3A4 inhibition | - | 0.8161 | 81.61% |
| CYP2C9 inhibition | - | 0.8880 | 88.80% |
| CYP2C19 inhibition | - | 0.9151 | 91.51% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.5786 | 57.86% |
| CYP2C8 inhibition | - | 0.7006 | 70.06% |
| CYP inhibitory promiscuity | - | 0.9544 | 95.44% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.5878 | 58.78% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9805 | 98.05% |
| Skin irritation | + | 0.7160 | 71.60% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4000 | 40.00% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5086 | 50.86% |
| skin sensitisation | - | 0.7417 | 74.17% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7717 | 77.17% |
| Acute Oral Toxicity (c) | III | 0.5774 | 57.74% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5182 | 51.82% |
| Thyroid receptor binding | - | 0.6451 | 64.51% |
| Glucocorticoid receptor binding | - | 0.6901 | 69.01% |
| Aromatase binding | - | 0.7355 | 73.55% |
| PPAR gamma | - | 0.7452 | 74.52% |
| Honey bee toxicity | - | 0.6771 | 67.71% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 | 97.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.87% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.23% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.54% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.11% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.82% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.80% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.51% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.38% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.94% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.23% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.07% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.02% | 89.00% |
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| PubChem | 74028393 |
| LOTUS | LTS0110192 |
| wikiData | Q105256834 |