6,7-Dimethoxydihydrolindbladione
| Internal ID | 02cafc2f-a1d2-4799-805f-4b95a8a9ed32 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O7/c1-4-5-9(19)6-7-10-14(20)13-11(16(22)15(10)21)8-12(24-2)18(25-3)17(13)23/h8,20,23H,4-7H2,1-3H3 |
| InChI Key | VBCLWCRRZXKXIS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H20O7 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| RefChem:103859 |
| 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione |
| 581102-04-7 |
| CHEMBL459205 |
| 2,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)-[1,4]-naphthoquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.6730 | 67.30% |
| Blood Brain Barrier | - | 0.5351 | 53.51% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7873 | 78.73% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.8809 | 88.09% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7814 | 78.14% |
| BSEP inhibitior | - | 0.6570 | 65.70% |
| P-glycoprotein inhibitior | - | 0.8389 | 83.89% |
| P-glycoprotein substrate | - | 0.7311 | 73.11% |
| CYP3A4 substrate | + | 0.5632 | 56.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8141 | 81.41% |
| CYP3A4 inhibition | - | 0.5381 | 53.81% |
| CYP2C9 inhibition | - | 0.6663 | 66.63% |
| CYP2C19 inhibition | - | 0.5159 | 51.59% |
| CYP2D6 inhibition | - | 0.8146 | 81.46% |
| CYP1A2 inhibition | + | 0.7460 | 74.60% |
| CYP2C8 inhibition | + | 0.7428 | 74.28% |
| CYP inhibitory promiscuity | + | 0.5082 | 50.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9286 | 92.86% |
| Carcinogenicity (trinary) | Non-required | 0.7017 | 70.17% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.6219 | 62.19% |
| Skin irritation | - | 0.7600 | 76.00% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.7137 | 71.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5221 | 52.21% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6445 | 64.45% |
| skin sensitisation | - | 0.7692 | 76.92% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7218 | 72.18% |
| Acute Oral Toxicity (c) | III | 0.3756 | 37.56% |
| Estrogen receptor binding | + | 0.8314 | 83.14% |
| Androgen receptor binding | - | 0.5659 | 56.59% |
| Thyroid receptor binding | - | 0.6199 | 61.99% |
| Glucocorticoid receptor binding | + | 0.7438 | 74.38% |
| Aromatase binding | + | 0.5643 | 56.43% |
| PPAR gamma | + | 0.7299 | 72.99% |
| Honey bee toxicity | - | 0.9224 | 92.24% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 97.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.07% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.90% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.20% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.81% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.50% | 98.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.46% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.92% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.89% | 96.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.22% | 82.69% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.74% | 92.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.80% | 94.45% |
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 | 10991655 |
| LOTUS | LTS0058031 |
| wikiData | Q75068575 |