2-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-5-carboxylic acid
| Internal ID | eceb8692-b967-40cb-b8d2-b8a19cd31ebc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-5-carboxylic acid |
| SMILES (Canonical) | CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O |
| InChI | InChI=1S/C17H18O10/c1-6-2-9(19)12-8(16(23)24)3-7(4-10(12)25-6)26-17-15(22)14(21)13(20)11(5-18)27-17/h2-4,11,13-15,17-18,20-22H,5H2,1H3,(H,23,24)/t11-,13-,14+,15-,17-/m1/s1 |
| InChI Key | YXPDWQIPHUQHKB-OQAPJDJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O10 |
| Molecular Weight | 382.30 g/mol |
| Exact Mass | 382.08999677 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -1.02 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/07/b1c48870-2511-11ee-8b1f-091526a90264.jpg "2D Structure of 2-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6984 | 69.84% |
| Caco-2 | - | 0.9093 | 90.93% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6247 | 62.47% |
| OATP2B1 inhibitior | - | 0.5551 | 55.51% |
| OATP1B1 inhibitior | + | 0.9269 | 92.69% |
| OATP1B3 inhibitior | + | 0.9749 | 97.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7808 | 78.08% |
| P-glycoprotein inhibitior | - | 0.8813 | 88.13% |
| P-glycoprotein substrate | - | 0.9031 | 90.31% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8878 | 88.78% |
| CYP3A4 inhibition | - | 0.9456 | 94.56% |
| CYP2C9 inhibition | - | 0.9432 | 94.32% |
| CYP2C19 inhibition | - | 0.9435 | 94.35% |
| CYP2D6 inhibition | - | 0.9635 | 96.35% |
| CYP1A2 inhibition | - | 0.9395 | 93.95% |
| CYP2C8 inhibition | - | 0.7647 | 76.47% |
| CYP inhibitory promiscuity | - | 0.9012 | 90.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6569 | 65.69% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8426 | 84.26% |
| Skin irritation | - | 0.8408 | 84.08% |
| Skin corrosion | - | 0.9632 | 96.32% |
| Ames mutagenesis | + | 0.5059 | 50.59% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5997 | 59.97% |
| Micronuclear | + | 0.5933 | 59.33% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.9314 | 93.14% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6926 | 69.26% |
| Acute Oral Toxicity (c) | III | 0.6175 | 61.75% |
| Estrogen receptor binding | + | 0.5612 | 56.12% |
| Androgen receptor binding | + | 0.5229 | 52.29% |
| Thyroid receptor binding | - | 0.6461 | 64.61% |
| Glucocorticoid receptor binding | + | 0.5996 | 59.96% |
| Aromatase binding | + | 0.5278 | 52.78% |
| PPAR gamma | + | 0.5456 | 54.56% |
| Honey bee toxicity | - | 0.8269 | 82.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7950 | 79.50% |
| Fish aquatic toxicity | + | 0.8031 | 80.31% |
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 | 94.73% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.87% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.47% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.73% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.01% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.38% | 81.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.32% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.70% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.81% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.71% | 86.33% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 84.92% | 95.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.40% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.35% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.20% | 87.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.20% | 94.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.43% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.53% | 86.92% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.03% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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