3,4,8-trihydroxy-6-(hydroxymethyl)-3,4-dihydronaphthalen-1(2H)-one
| Internal ID | 969efa6f-9392-4a05-b773-bc507ab61163 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (3S,4S)-3,4,8-trihydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O5/c12-4-5-1-6-10(7(13)2-5)8(14)3-9(15)11(6)16/h1-2,9,11-13,15-16H,3-4H2/t9-,11-/m0/s1 |
| InChI Key | DNTJZIFWHDIJNL-ONGXEEELSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O5 |
| Molecular Weight | 224.21 g/mol |
| Exact Mass | 224.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| (3S,4S)-3,4,8-trihydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-one |
| RefChem:90969 |
| CHEBI:208422 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | - | 0.7768 | 77.68% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6765 | 67.65% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8712 | 87.12% |
| OATP1B3 inhibitior | + | 0.9659 | 96.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9672 | 96.72% |
| P-glycoprotein inhibitior | - | 0.9664 | 96.64% |
| P-glycoprotein substrate | - | 0.8947 | 89.47% |
| CYP3A4 substrate | - | 0.5488 | 54.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7986 | 79.86% |
| CYP3A4 inhibition | - | 0.8655 | 86.55% |
| CYP2C9 inhibition | - | 0.8968 | 89.68% |
| CYP2C19 inhibition | - | 0.8328 | 83.28% |
| CYP2D6 inhibition | - | 0.8896 | 88.96% |
| CYP1A2 inhibition | + | 0.7940 | 79.40% |
| CYP2C8 inhibition | - | 0.9256 | 92.56% |
| CYP inhibitory promiscuity | - | 0.8909 | 89.09% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6009 | 60.09% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | + | 0.5287 | 52.87% |
| Skin irritation | - | 0.5920 | 59.20% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8399 | 83.99% |
| Micronuclear | - | 0.5482 | 54.82% |
| Hepatotoxicity | + | 0.5337 | 53.37% |
| skin sensitisation | + | 0.4930 | 49.30% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5879 | 58.79% |
| Acute Oral Toxicity (c) | III | 0.5697 | 56.97% |
| Estrogen receptor binding | - | 0.6840 | 68.40% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5334 | 53.34% |
| Glucocorticoid receptor binding | + | 0.7890 | 78.90% |
| Aromatase binding | - | 0.8172 | 81.72% |
| PPAR gamma | - | 0.5082 | 50.82% |
| Honey bee toxicity | - | 0.8644 | 86.44% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7778 | 77.78% |
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 | 97.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.69% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.78% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.34% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.68% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.27% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.98% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.81% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.19% | 90.00% |
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 | 139585700 |
| LOTUS | LTS0091754 |
| wikiData | Q77489647 |