methyl 6-hydroxy-7-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylate
| Internal ID | 33a28f78-0679-486a-ae63-06d24f15eea8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | methyl 6-hydroxy-7-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O7/c1-7-4-10-9(6-22-7)13(17)12-8(16(19)21-3)5-11(20-2)14(18)15(12)23-10/h5,7,18H,4,6H2,1-3H3 |
| InChI Key | IDMHVJFKTOQOTJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H16O7 |
| Molecular Weight | 320.29 g/mol |
| Exact Mass | 320.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of methyl 6-hydroxy-7-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-6-hydroxy-7-methoxy-3-methyl-10-oxo-34-dihydro-1h-pyrano43-bchromene-9-carboxylate.jpg "2D Structure of methyl 6-hydroxy-7-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9564 | 95.64% |
| Caco-2 | + | 0.7246 | 72.46% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7307 | 73.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.8649 | 86.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7101 | 71.01% |
| P-glycoprotein inhibitior | - | 0.6938 | 69.38% |
| P-glycoprotein substrate | - | 0.5687 | 56.87% |
| CYP3A4 substrate | + | 0.5712 | 57.12% |
| CYP2C9 substrate | - | 0.5826 | 58.26% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.7775 | 77.75% |
| CYP2C9 inhibition | - | 0.9457 | 94.57% |
| CYP2C19 inhibition | - | 0.9099 | 90.99% |
| CYP2D6 inhibition | - | 0.9057 | 90.57% |
| CYP1A2 inhibition | - | 0.6218 | 62.18% |
| CYP2C8 inhibition | + | 0.5182 | 51.82% |
| CYP inhibitory promiscuity | - | 0.9401 | 94.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6652 | 66.52% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | + | 0.6374 | 63.74% |
| Skin irritation | - | 0.8380 | 83.80% |
| Skin corrosion | - | 0.9694 | 96.94% |
| Ames mutagenesis | + | 0.6299 | 62.99% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7686 | 76.86% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7295 | 72.95% |
| skin sensitisation | - | 0.8726 | 87.26% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8647 | 86.47% |
| Acute Oral Toxicity (c) | III | 0.6467 | 64.67% |
| Estrogen receptor binding | + | 0.6968 | 69.68% |
| Androgen receptor binding | + | 0.5925 | 59.25% |
| Thyroid receptor binding | - | 0.6598 | 65.98% |
| Glucocorticoid receptor binding | + | 0.8263 | 82.63% |
| Aromatase binding | + | 0.6675 | 66.75% |
| PPAR gamma | + | 0.7255 | 72.55% |
| Honey bee toxicity | - | 0.8577 | 85.77% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 | 99.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.77% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.81% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.21% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.65% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.56% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.32% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.26% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.85% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.37% | 90.71% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 85.61% | 98.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.65% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.46% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.95% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.08% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.02% | 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 | 162905335 |
| LOTUS | LTS0206008 |
| wikiData | Q104168684 |