(R)-7-acetyl-3,6-dihydroxy-8-propyl-3,4-dihydronaphthalen-1(2H)-one
| Internal ID | 0d09df18-1f3d-47e1-9cfe-9a840e500e21 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (3R)-7-acetyl-3,6-dihydroxy-8-propyl-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | CCCC1=C2C(=CC(=C1C(=O)C)O)CC(CC2=O)O |
| SMILES (Isomeric) | CCCC1=C2C(=CC(=C1C(=O)C)O)C[C@H](CC2=O)O |
| InChI | InChI=1S/C15H18O4/c1-3-4-11-14(8(2)16)12(18)6-9-5-10(17)7-13(19)15(9)11/h6,10,17-18H,3-5,7H2,1-2H3/t10-/m1/s1 |
| InChI Key | FLQVPVSSUNFPNL-SNVBAGLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (R)-7-acetyl-3,6-dihydroxy-8-propyl-3,4-dihydronaphthalen-1(2H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | + | 0.8555 | 85.55% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8502 | 85.02% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8667 | 86.67% |
| OATP1B3 inhibitior | + | 0.9603 | 96.03% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | - | 0.8008 | 80.08% |
| P-glycoprotein inhibitior | - | 0.9527 | 95.27% |
| P-glycoprotein substrate | - | 0.6927 | 69.27% |
| CYP3A4 substrate | - | 0.5068 | 50.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7891 | 78.91% |
| CYP3A4 inhibition | - | 0.6972 | 69.72% |
| CYP2C9 inhibition | - | 0.7407 | 74.07% |
| CYP2C19 inhibition | - | 0.8383 | 83.83% |
| CYP2D6 inhibition | - | 0.8489 | 84.89% |
| CYP1A2 inhibition | + | 0.6865 | 68.65% |
| CYP2C8 inhibition | - | 0.8541 | 85.41% |
| CYP inhibitory promiscuity | - | 0.7628 | 76.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8111 | 81.11% |
| Carcinogenicity (trinary) | Non-required | 0.6356 | 63.56% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | + | 0.7399 | 73.99% |
| Skin irritation | - | 0.6491 | 64.91% |
| Skin corrosion | - | 0.8281 | 82.81% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7768 | 77.68% |
| Micronuclear | - | 0.7341 | 73.41% |
| Hepatotoxicity | + | 0.5178 | 51.78% |
| skin sensitisation | - | 0.7982 | 79.82% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7314 | 73.14% |
| Acute Oral Toxicity (c) | III | 0.5900 | 59.00% |
| Estrogen receptor binding | - | 0.6218 | 62.18% |
| Androgen receptor binding | + | 0.5544 | 55.44% |
| Thyroid receptor binding | - | 0.6829 | 68.29% |
| Glucocorticoid receptor binding | + | 0.6494 | 64.94% |
| Aromatase binding | - | 0.9148 | 91.48% |
| PPAR gamma | + | 0.5319 | 53.19% |
| Honey bee toxicity | - | 0.9296 | 92.96% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 | 98.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.56% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.45% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.52% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.35% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.07% | 96.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.64% | 92.68% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.96% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.24% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.89% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.07% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.02% | 97.09% |
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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| PubChem | 139589459 |
| LOTUS | LTS0126935 |
| wikiData | Q104997370 |