(S)-(-)-8-methoxy-2-methyl-4-oxo-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-10-carboxylic acid
| Internal ID | 04b6e0ee-5cc5-483d-8636-b6fb19689d97 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives |
| IUPAC Name | (2S)-8-methoxy-2-methyl-4-oxo-3,5-dihydro-2H-pyrano[3,2-c]chromene-10-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O6/c1-7-3-11(16)10-6-20-12-5-8(19-2)4-9(15(17)18)13(12)14(10)21-7/h4-5,7H,3,6H2,1-2H3,(H,17,18)/t7-/m0/s1 |
| InChI Key | GXFWWJQCONQVDE-ZETCQYMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H14O6 |
| Molecular Weight | 290.27 g/mol |
| Exact Mass | 290.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (S)-(-)-8-methoxy-2-methyl-4-oxo-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-10-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/s-8-methoxy-2-methyl-4-oxo-34-dihydro-2h5h-pyrano32-cchromene-10-carboxylic-acid.jpg "2D Structure of (S)-(-)-8-methoxy-2-methyl-4-oxo-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-10-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.7625 | 76.25% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8467 | 84.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9228 | 92.28% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6774 | 67.74% |
| P-glycoprotein inhibitior | - | 0.8899 | 88.99% |
| P-glycoprotein substrate | - | 0.8786 | 87.86% |
| CYP3A4 substrate | - | 0.5515 | 55.15% |
| CYP2C9 substrate | - | 0.5861 | 58.61% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | + | 0.6343 | 63.43% |
| CYP2C9 inhibition | - | 0.5643 | 56.43% |
| CYP2C19 inhibition | + | 0.5642 | 56.42% |
| CYP2D6 inhibition | - | 0.7159 | 71.59% |
| CYP1A2 inhibition | + | 0.5277 | 52.77% |
| CYP2C8 inhibition | - | 0.8575 | 85.75% |
| CYP inhibitory promiscuity | - | 0.6391 | 63.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6073 | 60.73% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.4773 | 47.73% |
| Skin irritation | - | 0.7836 | 78.36% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6957 | 69.57% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6941 | 69.41% |
| skin sensitisation | - | 0.7329 | 73.29% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5909 | 59.09% |
| Acute Oral Toxicity (c) | III | 0.3556 | 35.56% |
| Estrogen receptor binding | + | 0.7157 | 71.57% |
| Androgen receptor binding | + | 0.7658 | 76.58% |
| Thyroid receptor binding | - | 0.6155 | 61.55% |
| Glucocorticoid receptor binding | + | 0.7338 | 73.38% |
| Aromatase binding | - | 0.6231 | 62.31% |
| PPAR gamma | + | 0.7070 | 70.70% |
| Honey bee toxicity | - | 0.8433 | 84.33% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9756 | 97.56% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.81% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.97% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.90% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.17% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.13% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.69% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.63% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.77% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.14% | 94.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.86% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.45% | 87.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.35% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.22% | 90.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.96% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585658 |
| LOTUS | LTS0238097 |
| wikiData | Q77484639 |