4,8-Dihydroxy-7-(2-hydroxy-ethyl)-6-methoxy-3,4-dihydro-2h-naphthalen-1-one
| Internal ID | 25ee6e34-7a6f-4804-a7d5-2a15c70e64fa |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 4,8-dihydroxy-7-(2-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O5/c1-18-11-6-8-9(15)2-3-10(16)12(8)13(17)7(11)4-5-14/h6,9,14-15,17H,2-5H2,1H3 |
| InChI Key | FXXRFIZIFXBGAB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H16O5 |
| Molecular Weight | 252.26 g/mol |
| Exact Mass | 252.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.5625 | 56.25% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8672 | 86.72% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.8218 | 82.18% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8287 | 82.87% |
| BSEP inhibitior | - | 0.9291 | 92.91% |
| P-glycoprotein inhibitior | - | 0.9265 | 92.65% |
| P-glycoprotein substrate | - | 0.7425 | 74.25% |
| CYP3A4 substrate | + | 0.5792 | 57.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7640 | 76.40% |
| CYP3A4 inhibition | - | 0.6231 | 62.31% |
| CYP2C9 inhibition | - | 0.6568 | 65.68% |
| CYP2C19 inhibition | + | 0.5619 | 56.19% |
| CYP2D6 inhibition | - | 0.8899 | 88.99% |
| CYP1A2 inhibition | + | 0.9260 | 92.60% |
| CYP2C8 inhibition | + | 0.5229 | 52.29% |
| CYP inhibitory promiscuity | - | 0.5870 | 58.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6698 | 66.98% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.5713 | 57.13% |
| Skin irritation | - | 0.6961 | 69.61% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8020 | 80.20% |
| Micronuclear | - | 0.7441 | 74.41% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8262 | 82.62% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8021 | 80.21% |
| Acute Oral Toxicity (c) | III | 0.7328 | 73.28% |
| Estrogen receptor binding | - | 0.5090 | 50.90% |
| Androgen receptor binding | - | 0.6398 | 63.98% |
| Thyroid receptor binding | + | 0.5318 | 53.18% |
| Glucocorticoid receptor binding | + | 0.7502 | 75.02% |
| Aromatase binding | - | 0.8143 | 81.43% |
| PPAR gamma | + | 0.6347 | 63.47% |
| Honey bee toxicity | - | 0.8728 | 87.28% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7349 | 73.49% |
| Fish aquatic toxicity | - | 0.3985 | 39.85% |
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 | 98.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.86% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.00% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.79% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.19% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.41% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.98% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.61% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.31% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.22% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.83% | 86.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.33% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.82% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.59% | 91.07% |
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 | 91536529 |
| LOTUS | LTS0249279 |
| wikiData | Q75070043 |