8-O-Methyljavanicin
| Internal ID | 68518082-44d5-42f5-a771-f05c99aa72d3 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 5-hydroxy-6,8-dimethoxy-2-methyl-3-(2-oxopropyl)naphthalene-1,4-dione |
| SMILES (Canonical) | CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2O)OC)OC)CC(=O)C |
| SMILES (Isomeric) | CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2O)OC)OC)CC(=O)C |
| InChI | InChI=1S/C16H16O6/c1-7(17)5-9-8(2)14(18)12-10(21-3)6-11(22-4)16(20)13(12)15(9)19/h6,20H,5H2,1-4H3 |
| InChI Key | BFBZJSHMHVLXSJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 0WST758OE3 |
| UNII-0WST758OE3 |
| 73618-72-1 |
| 3-Acetonyl-5-hydroxy-6,8-dimethoxy-2-methyl-naphthalene-1,4-dione |
| 1,4-Naphthalenedione, 5-hydroxy-6,8-dimethoxy-2-methyl-3-(2-oxopropyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.7437 | 74.37% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6789 | 67.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8746 | 87.46% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6999 | 69.99% |
| P-glycoprotein inhibitior | - | 0.8325 | 83.25% |
| P-glycoprotein substrate | - | 0.8276 | 82.76% |
| CYP3A4 substrate | - | 0.5105 | 51.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8161 | 81.61% |
| CYP3A4 inhibition | - | 0.6822 | 68.22% |
| CYP2C9 inhibition | - | 0.7566 | 75.66% |
| CYP2C19 inhibition | - | 0.5275 | 52.75% |
| CYP2D6 inhibition | - | 0.6889 | 68.89% |
| CYP1A2 inhibition | + | 0.7973 | 79.73% |
| CYP2C8 inhibition | - | 0.7189 | 71.89% |
| CYP inhibitory promiscuity | - | 0.5232 | 52.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9292 | 92.92% |
| Carcinogenicity (trinary) | Non-required | 0.6587 | 65.87% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | + | 0.8151 | 81.51% |
| Skin irritation | - | 0.7485 | 74.85% |
| Skin corrosion | - | 0.9701 | 97.01% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7089 | 70.89% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | + | 0.6209 | 62.09% |
| skin sensitisation | - | 0.6790 | 67.90% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4569 | 45.69% |
| Acute Oral Toxicity (c) | III | 0.4229 | 42.29% |
| Estrogen receptor binding | + | 0.7784 | 77.84% |
| Androgen receptor binding | - | 0.6034 | 60.34% |
| Thyroid receptor binding | - | 0.6187 | 61.87% |
| Glucocorticoid receptor binding | - | 0.4880 | 48.80% |
| Aromatase binding | - | 0.6630 | 66.30% |
| PPAR gamma | + | 0.6479 | 64.79% |
| Honey bee toxicity | - | 0.9284 | 92.84% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 96.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.48% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.17% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.99% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.29% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.64% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.09% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.50% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.12% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.67% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101278415 |
| LOTUS | LTS0074887 |
| wikiData | Q104933913 |