7-hydroxy-8-methoxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-9-carboxylic acid
| Internal ID | 3bbc502d-8719-4c4b-9bf6-150769745cef |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-hydroxy-8-methoxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-9-carboxylic acid |
| SMILES (Canonical) | CC1=CC2=C(CO1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)OC)O |
| SMILES (Isomeric) | CC1=CC2=C(CO1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)OC)O |
| InChI | InChI=1S/C15H12O7/c1-6-3-9-7(5-21-6)13(17)11-10(22-9)4-8(16)14(20-2)12(11)15(18)19/h3-4,16H,5H2,1-2H3,(H,18,19) |
| InChI Key | ZUGRMYDIGDDWDI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H12O7 |
| Molecular Weight | 304.25 g/mol |
| Exact Mass | 304.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEBI:205352 |
| 7-hydroxy-8-methoxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-9-carboxylic acid |
![2D Structure of 7-hydroxy-8-methoxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7-hydroxy-8-methoxy-3-methyl-10-oxo-1h-pyrano43-bchromene-9-carboxylic-acid.jpg "2D Structure of 7-hydroxy-8-methoxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-9-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9643 | 96.43% |
| Caco-2 | + | 0.6353 | 63.53% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6913 | 69.13% |
| OATP2B1 inhibitior | - | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.9445 | 94.45% |
| OATP1B3 inhibitior | + | 0.9089 | 90.89% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7316 | 73.16% |
| P-glycoprotein inhibitior | - | 0.7825 | 78.25% |
| P-glycoprotein substrate | - | 0.8331 | 83.31% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8941 | 89.41% |
| CYP3A4 inhibition | - | 0.7432 | 74.32% |
| CYP2C9 inhibition | - | 0.5458 | 54.58% |
| CYP2C19 inhibition | + | 0.5799 | 57.99% |
| CYP2D6 inhibition | - | 0.7554 | 75.54% |
| CYP1A2 inhibition | - | 0.6125 | 61.25% |
| CYP2C8 inhibition | - | 0.6009 | 60.09% |
| CYP inhibitory promiscuity | - | 0.5359 | 53.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6719 | 67.19% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | + | 0.7121 | 71.21% |
| Skin irritation | - | 0.7363 | 73.63% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7791 | 77.91% |
| Micronuclear | + | 0.6774 | 67.74% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7996 | 79.96% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8191 | 81.91% |
| Acute Oral Toxicity (c) | III | 0.5574 | 55.74% |
| Estrogen receptor binding | + | 0.8223 | 82.23% |
| Androgen receptor binding | + | 0.6214 | 62.14% |
| Thyroid receptor binding | - | 0.7029 | 70.29% |
| Glucocorticoid receptor binding | + | 0.9023 | 90.23% |
| Aromatase binding | + | 0.6967 | 69.67% |
| PPAR gamma | + | 0.7163 | 71.63% |
| Honey bee toxicity | - | 0.8780 | 87.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 | 98.86% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.00% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.01% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.98% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.22% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.04% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.00% | 96.77% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.88% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.30% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.60% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 84.68% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.44% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.05% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.81% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.78% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.04% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.33% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.78% | 93.99% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.17% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24179620 |
| LOTUS | LTS0045873 |
| wikiData | Q77423907 |