4,6,8-trihydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-one
| Internal ID | efd5eedb-9eab-4d13-94d8-7a60ffd074ff |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 4,6,8-trihydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O4/c1-5-8(14)4-9(15)11-7(13)3-2-6(12)10(5)11/h4,6,12,14-15H,2-3H2,1H3 |
| InChI Key | RFFWNZMMTZJMIX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | + | 0.5356 | 53.56% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8080 | 80.80% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.9461 | 94.61% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9108 | 91.08% |
| BSEP inhibitior | - | 0.9511 | 95.11% |
| P-glycoprotein inhibitior | - | 0.9674 | 96.74% |
| P-glycoprotein substrate | - | 0.9242 | 92.42% |
| CYP3A4 substrate | - | 0.5421 | 54.21% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.7953 | 79.53% |
| CYP3A4 inhibition | - | 0.5218 | 52.18% |
| CYP2C9 inhibition | - | 0.6446 | 64.46% |
| CYP2C19 inhibition | - | 0.6214 | 62.14% |
| CYP2D6 inhibition | - | 0.8644 | 86.44% |
| CYP1A2 inhibition | + | 0.8522 | 85.22% |
| CYP2C8 inhibition | - | 0.9220 | 92.20% |
| CYP inhibitory promiscuity | - | 0.7121 | 71.21% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8711 | 87.11% |
| Carcinogenicity (trinary) | Non-required | 0.5713 | 57.13% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | + | 0.6640 | 66.40% |
| Skin irritation | + | 0.5629 | 56.29% |
| Skin corrosion | - | 0.7910 | 79.10% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6688 | 66.88% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6065 | 60.65% |
| skin sensitisation | - | 0.6473 | 64.73% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7022 | 70.22% |
| Acute Oral Toxicity (c) | III | 0.7190 | 71.90% |
| Estrogen receptor binding | - | 0.5334 | 53.34% |
| Androgen receptor binding | - | 0.5105 | 51.05% |
| Thyroid receptor binding | - | 0.7141 | 71.41% |
| Glucocorticoid receptor binding | + | 0.5848 | 58.48% |
| Aromatase binding | - | 0.7976 | 79.76% |
| PPAR gamma | - | 0.5492 | 54.92% |
| Honey bee toxicity | - | 0.9700 | 97.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8250 | 82.50% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.28% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.53% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.25% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.18% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.37% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.48% | 89.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.52% | 91.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.50% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.26% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.79% | 96.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.56% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.69% | 95.89% |
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 | 162814539 |
| LOTUS | LTS0135438 |
| wikiData | Q104196545 |