(3R*,4S*)-3,4,8-trihydroxy-6,7-dimethyl-3,4-dihydro-1(2H)-naphthalenone
| Internal ID | 5249a1bf-80f4-4405-adbe-79c4185ca597 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (3R,4S)-3,4,8-trihydroxy-6,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O4/c1-5-3-7-10(11(15)6(5)2)8(13)4-9(14)12(7)16/h3,9,12,14-16H,4H2,1-2H3/t9-,12+/m1/s1 |
| InChI Key | VRGDKEJODCLSBA-SKDRFNHKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (3R*,4S*)-3,4,8-trihydroxy-6,7-dimethyl-3,4-dihydro-1(2H)-naphthalenone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.6192 | 61.92% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7761 | 77.61% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8697 | 86.97% |
| OATP1B3 inhibitior | + | 0.9701 | 97.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9656 | 96.56% |
| P-glycoprotein inhibitior | - | 0.9638 | 96.38% |
| P-glycoprotein substrate | - | 0.8537 | 85.37% |
| CYP3A4 substrate | - | 0.5355 | 53.55% |
| CYP2C9 substrate | - | 0.5898 | 58.98% |
| CYP2D6 substrate | - | 0.8044 | 80.44% |
| CYP3A4 inhibition | - | 0.7480 | 74.80% |
| CYP2C9 inhibition | - | 0.8829 | 88.29% |
| CYP2C19 inhibition | - | 0.8458 | 84.58% |
| CYP2D6 inhibition | - | 0.8397 | 83.97% |
| CYP1A2 inhibition | + | 0.8296 | 82.96% |
| CYP2C8 inhibition | - | 0.9211 | 92.11% |
| CYP inhibitory promiscuity | - | 0.9062 | 90.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5131 | 51.31% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.8831 | 88.31% |
| Skin irritation | + | 0.5498 | 54.98% |
| Skin corrosion | - | 0.8413 | 84.13% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7465 | 74.65% |
| Micronuclear | + | 0.6418 | 64.18% |
| Hepatotoxicity | + | 0.7480 | 74.80% |
| skin sensitisation | - | 0.5875 | 58.75% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7064 | 70.64% |
| Acute Oral Toxicity (c) | III | 0.6472 | 64.72% |
| Estrogen receptor binding | - | 0.6991 | 69.91% |
| Androgen receptor binding | - | 0.5302 | 53.02% |
| Thyroid receptor binding | - | 0.5572 | 55.72% |
| Glucocorticoid receptor binding | - | 0.5076 | 50.76% |
| Aromatase binding | - | 0.8539 | 85.39% |
| PPAR gamma | - | 0.6580 | 65.80% |
| Honey bee toxicity | - | 0.9409 | 94.09% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9148 | 91.48% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.06% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.51% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.54% | 90.71% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.04% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.24% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.87% | 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 | 122209044 |
| LOTUS | LTS0102618 |
| wikiData | Q105291748 |