1,4-dimethoxy-3-(3'-hydroxy-3'-methyl-1'-tetralon e)-1(3H)-isobenzofuran
| Internal ID | 55899814-f609-4539-a040-dda4cb763f73 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (3R)-7-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3-hydroxy-3-methyl-2,4-dihydronaphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O5/c1-21(23)10-13-8-7-12(9-15(13)16(22)11-21)19-18-14(20(25-3)26-19)5-4-6-17(18)24-2/h4-9,19-20,23H,10-11H2,1-3H3/t19-,20+,21-/m1/s1 |
| InChI Key | XDJZKGNJUWDOAH-QHAWAJNXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H22O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| RefChem:73288 |
| CHEBI:204853 |
| (3R)-7-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzouran-1-yl]-3-hydroxy-3-methyl-2,4-dihydronaphthalen-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.7670 | 76.70% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6855 | 68.55% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8998 | 89.98% |
| OATP1B3 inhibitior | + | 0.8790 | 87.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9816 | 98.16% |
| P-glycoprotein inhibitior | - | 0.4395 | 43.95% |
| P-glycoprotein substrate | - | 0.5680 | 56.80% |
| CYP3A4 substrate | + | 0.7206 | 72.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8038 | 80.38% |
| CYP3A4 inhibition | - | 0.7708 | 77.08% |
| CYP2C9 inhibition | - | 0.6399 | 63.99% |
| CYP2C19 inhibition | - | 0.7260 | 72.60% |
| CYP2D6 inhibition | - | 0.8968 | 89.68% |
| CYP1A2 inhibition | - | 0.8062 | 80.62% |
| CYP2C8 inhibition | + | 0.4789 | 47.89% |
| CYP inhibitory promiscuity | - | 0.8039 | 80.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4025 | 40.25% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8267 | 82.67% |
| Skin irritation | - | 0.8157 | 81.57% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7508 | 75.08% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9024 | 90.24% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6552 | 65.52% |
| Acute Oral Toxicity (c) | III | 0.4219 | 42.19% |
| Estrogen receptor binding | + | 0.8340 | 83.40% |
| Androgen receptor binding | + | 0.7802 | 78.02% |
| Thyroid receptor binding | + | 0.7571 | 75.71% |
| Glucocorticoid receptor binding | + | 0.7302 | 73.02% |
| Aromatase binding | + | 0.7109 | 71.09% |
| PPAR gamma | + | 0.8070 | 80.70% |
| Honey bee toxicity | - | 0.8259 | 82.59% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9730 | 97.30% |
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 | 98.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.20% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.46% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.91% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.84% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.13% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.71% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.18% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.73% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.02% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.57% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.37% | 96.38% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.04% | 85.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.99% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.25% | 93.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.16% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.16% | 94.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.02% | 94.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.76% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.30% | 96.21% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.17% | 93.31% |
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 | 122210802 |
| LOTUS | LTS0228424 |
| wikiData | Q77420491 |