(2R,3S,4S)-2,3,4,8-tetrahydroxy-3,4-dihydro-2H-naphthalen-1-one
| Internal ID | 682c90b6-5425-4026-a030-ab14005bd28e |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (2R,3S,4S)-2,3,4,8-tetrahydroxy-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O5/c11-5-3-1-2-4-6(5)8(13)10(15)9(14)7(4)12/h1-3,7,9-12,14-15H/t7-,9-,10-/m0/s1 |
| InChI Key | SOAUQGQEEKMIFZ-HGNGGELXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H10O5 |
| Molecular Weight | 210.18 g/mol |
| Exact Mass | 210.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.66 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | - | 0.8434 | 84.34% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6132 | 61.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9317 | 93.17% |
| OATP1B3 inhibitior | + | 0.9623 | 96.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9835 | 98.35% |
| P-glycoprotein inhibitior | - | 0.9736 | 97.36% |
| P-glycoprotein substrate | - | 0.9360 | 93.60% |
| CYP3A4 substrate | - | 0.5779 | 57.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8230 | 82.30% |
| CYP3A4 inhibition | - | 0.5649 | 56.49% |
| CYP2C9 inhibition | - | 0.6705 | 67.05% |
| CYP2C19 inhibition | - | 0.9090 | 90.90% |
| CYP2D6 inhibition | - | 0.8769 | 87.69% |
| CYP1A2 inhibition | + | 0.9362 | 93.62% |
| CYP2C8 inhibition | - | 0.8796 | 87.96% |
| CYP inhibitory promiscuity | - | 0.5915 | 59.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5016 | 50.16% |
| Eye corrosion | - | 0.9630 | 96.30% |
| Eye irritation | + | 0.6250 | 62.50% |
| Skin irritation | + | 0.8437 | 84.37% |
| Skin corrosion | - | 0.8583 | 85.83% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9022 | 90.22% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7190 | 71.90% |
| skin sensitisation | + | 0.8123 | 81.23% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6188 | 61.88% |
| Acute Oral Toxicity (c) | III | 0.5827 | 58.27% |
| Estrogen receptor binding | - | 0.8252 | 82.52% |
| Androgen receptor binding | - | 0.7377 | 73.77% |
| Thyroid receptor binding | - | 0.5177 | 51.77% |
| Glucocorticoid receptor binding | - | 0.5414 | 54.14% |
| Aromatase binding | - | 0.8729 | 87.29% |
| PPAR gamma | + | 0.5997 | 59.97% |
| Honey bee toxicity | - | 0.9287 | 92.87% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9431 | 94.31% |
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 | 94.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.95% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.70% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.41% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.47% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.10% | 93.03% |
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 | 16091533 |
| LOTUS | LTS0110931 |
| wikiData | Q105256818 |