4-Methoxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
| Internal ID | 2b6ebd4c-7b35-4854-aa67-43c631451ace |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | 4-methoxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| SMILES (Canonical) | CC1=C2C(=CC(=O)OC2=C(C=C1)OC3C(C(C(C(O3)CO)O)O)O)OC |
| SMILES (Isomeric) | CC1=C2C(=CC(=O)OC2=C(C=C1)OC3C(C(C(C(O3)CO)O)O)O)OC |
| InChI | InChI=1S/C17H20O9/c1-7-3-4-8(16-12(7)9(23-2)5-11(19)26-16)24-17-15(22)14(21)13(20)10(6-18)25-17/h3-5,10,13-15,17-18,20-22H,6H2,1-2H3 |
| InChI Key | SCDGKJFOGSRPQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O9 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.71 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-Methoxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-methoxy-5-methyl-8-345-trihydroxy-6-hydroxymethyloxan-2-yloxychromen-2-one.jpg "2D Structure of 4-Methoxy-5-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6307 | 63.07% |
| Caco-2 | - | 0.8311 | 83.11% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5843 | 58.43% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9664 | 96.64% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5633 | 56.33% |
| P-glycoprotein inhibitior | - | 0.8166 | 81.66% |
| P-glycoprotein substrate | - | 0.8229 | 82.29% |
| CYP3A4 substrate | + | 0.5183 | 51.83% |
| CYP2C9 substrate | - | 0.8331 | 83.31% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.8955 | 89.55% |
| CYP2C9 inhibition | - | 0.9543 | 95.43% |
| CYP2C19 inhibition | - | 0.9390 | 93.90% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.9202 | 92.02% |
| CYP2C8 inhibition | - | 0.6509 | 65.09% |
| CYP inhibitory promiscuity | - | 0.8251 | 82.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6850 | 68.50% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9448 | 94.48% |
| Skin irritation | - | 0.8318 | 83.18% |
| Skin corrosion | - | 0.9683 | 96.83% |
| Ames mutagenesis | + | 0.6182 | 61.82% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6461 | 64.61% |
| Micronuclear | + | 0.5933 | 59.33% |
| Hepatotoxicity | - | 0.6798 | 67.98% |
| skin sensitisation | - | 0.9297 | 92.97% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8658 | 86.58% |
| Acute Oral Toxicity (c) | III | 0.7389 | 73.89% |
| Estrogen receptor binding | + | 0.6637 | 66.37% |
| Androgen receptor binding | + | 0.6583 | 65.83% |
| Thyroid receptor binding | - | 0.5656 | 56.56% |
| Glucocorticoid receptor binding | + | 0.7097 | 70.97% |
| Aromatase binding | + | 0.5361 | 53.61% |
| PPAR gamma | + | 0.6410 | 64.10% |
| Honey bee toxicity | - | 0.8702 | 87.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.3644 | 36.44% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.38% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.43% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.79% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.85% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.64% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.04% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.49% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.77% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.34% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.93% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.93% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.90% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72802326 |
| LOTUS | LTS0166356 |
| wikiData | Q104197160 |