2-Amino-1,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromene-4,6-dione
| Internal ID | 3966b97d-b586-4316-aa2f-30bb85f82322 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 2-amino-1,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromene-4,6-dione |
| SMILES (Canonical) | CC1(C2=C(C(=O)C(=C1N)OC)OC(=O)C3=C2C=C(C=C3O)OC)O |
| SMILES (Isomeric) | CC1(C2=C(C(=O)C(=C1N)OC)OC(=O)C3=C2C=C(C=C3O)OC)O |
| InChI | InChI=1S/C16H15NO7/c1-16(21)10-7-4-6(22-2)5-8(18)9(7)15(20)24-12(10)11(19)13(23-3)14(16)17/h4-5,18,21H,17H2,1-3H3 |
| InChI Key | ILXPBVLQPLSZQZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H15NO7 |
| Molecular Weight | 333.29 g/mol |
| Exact Mass | 333.08485182 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.73 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-Amino-1,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromene-4,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2-amino-17-dihydroxy-39-dimethoxy-1-methylbenzocchromene-46-dione.jpg "2D Structure of 2-Amino-1,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromene-4,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8252 | 82.52% |
| Caco-2 | + | 0.6665 | 66.65% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3899 | 38.99% |
| OATP2B1 inhibitior | - | 0.7091 | 70.91% |
| OATP1B1 inhibitior | + | 0.9299 | 92.99% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7673 | 76.73% |
| P-glycoprotein inhibitior | - | 0.6376 | 63.76% |
| P-glycoprotein substrate | - | 0.6993 | 69.93% |
| CYP3A4 substrate | + | 0.5443 | 54.43% |
| CYP2C9 substrate | + | 0.6161 | 61.61% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.6729 | 67.29% |
| CYP2C9 inhibition | - | 0.8381 | 83.81% |
| CYP2C19 inhibition | - | 0.7083 | 70.83% |
| CYP2D6 inhibition | - | 0.8986 | 89.86% |
| CYP1A2 inhibition | - | 0.7160 | 71.60% |
| CYP2C8 inhibition | - | 0.5889 | 58.89% |
| CYP inhibitory promiscuity | - | 0.6325 | 63.25% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.4226 | 42.26% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.7293 | 72.93% |
| Skin irritation | - | 0.8218 | 82.18% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7383 | 73.83% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5230 | 52.30% |
| skin sensitisation | - | 0.8650 | 86.50% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6294 | 62.94% |
| Acute Oral Toxicity (c) | III | 0.5500 | 55.00% |
| Estrogen receptor binding | + | 0.8450 | 84.50% |
| Androgen receptor binding | + | 0.7374 | 73.74% |
| Thyroid receptor binding | + | 0.5602 | 56.02% |
| Glucocorticoid receptor binding | + | 0.7902 | 79.02% |
| Aromatase binding | + | 0.7476 | 74.76% |
| PPAR gamma | + | 0.8022 | 80.22% |
| Honey bee toxicity | - | 0.8493 | 84.93% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9296 | 92.96% |
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 | 99.58% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.98% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.59% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.34% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.34% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.15% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.90% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.63% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.51% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.91% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.78% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.08% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.87% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.62% | 95.89% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.17% | 94.42% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 83.67% | 94.67% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.05% | 96.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.58% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.44% | 97.09% |
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 | 162821814 |
| LOTUS | LTS0049525 |
| wikiData | Q104168915 |