[4-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-3-methylnaphthalen-2-yl]methanol
| Internal ID | b3740850-6351-46b0-a138-dd265007f1a3 |
| Taxonomy | Lignans, neolignans and related compounds > Arylnaphthalene lignans |
| IUPAC Name | [4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-methylnaphthalen-2-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O5/c1-12-15(10-22)6-14-8-18(23-2)19(24-3)9-16(14)21(12)13-4-5-17-20(7-13)26-11-25-17/h4-9,22H,10-11H2,1-3H3 |
| InChI Key | ZLJMUCFMWYOHAB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O5 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [4-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-3-methylnaphthalen-2-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/4-13-benzodioxol-5-yl-67-dimethoxy-3-methylnaphthalen-2-ylmethanol.jpg "2D Structure of [4-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-3-methylnaphthalen-2-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | + | 0.9160 | 91.60% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6672 | 66.72% |
| OATP2B1 inhibitior | - | 0.8670 | 86.70% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8611 | 86.11% |
| P-glycoprotein inhibitior | - | 0.4697 | 46.97% |
| P-glycoprotein substrate | - | 0.7505 | 75.05% |
| CYP3A4 substrate | + | 0.5421 | 54.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6944 | 69.44% |
| CYP3A4 inhibition | + | 0.6936 | 69.36% |
| CYP2C9 inhibition | + | 0.7746 | 77.46% |
| CYP2C19 inhibition | + | 0.7664 | 76.64% |
| CYP2D6 inhibition | - | 0.6841 | 68.41% |
| CYP1A2 inhibition | - | 0.6643 | 66.43% |
| CYP2C8 inhibition | + | 0.6361 | 63.61% |
| CYP inhibitory promiscuity | + | 0.8574 | 85.74% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9208 | 92.08% |
| Carcinogenicity (trinary) | Non-required | 0.4353 | 43.53% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.4897 | 48.97% |
| Skin irritation | - | 0.7854 | 78.54% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7180 | 71.80% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7995 | 79.95% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8331 | 83.31% |
| Acute Oral Toxicity (c) | III | 0.6815 | 68.15% |
| Estrogen receptor binding | + | 0.9118 | 91.18% |
| Androgen receptor binding | + | 0.6634 | 66.34% |
| Thyroid receptor binding | + | 0.7306 | 73.06% |
| Glucocorticoid receptor binding | + | 0.8866 | 88.66% |
| Aromatase binding | + | 0.6912 | 69.12% |
| PPAR gamma | + | 0.7816 | 78.16% |
| Honey bee toxicity | - | 0.9219 | 92.19% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9392 | 93.92% |
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 | 96.30% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 96.27% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.84% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.74% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.70% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.48% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.12% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.15% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.58% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.06% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.49% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.47% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.26% | 99.17% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 85.25% | 92.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.82% | 94.80% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.73% | 95.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.14% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.88% | 96.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.48% | 85.49% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.86% | 94.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.41% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.35% | 92.94% |
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 | 10760443 |
| LOTUS | LTS0156595 |
| wikiData | Q105378926 |