6-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-2,7-dimethyl-4a,8a-dihydrochromen-4-one
| Internal ID | 43d95a7e-3962-43f3-a82d-ebdd246f29b9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-2,7-dimethyl-4a,8a-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O9/c1-7-4-10(20)9-5-11(8(2)13(21)16(9)25-7)26-18-15(23)14(22)17(24-3)12(6-19)27-18/h4-5,9,12,14-19,21-23H,6H2,1-3H3 |
| InChI Key | DTPWOCBNTHBTSI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O9 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -0.33 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-2,7-dimethyl-4a,8a-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/a1b96930-7f8b-11ee-a7a3-ef541251dfb7.jpg "2D Structure of 6-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-2,7-dimethyl-4a,8a-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6738 | 67.38% |
| Caco-2 | - | 0.8175 | 81.75% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7192 | 71.92% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8427 | 84.27% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6220 | 62.20% |
| P-glycoprotein inhibitior | - | 0.7908 | 79.08% |
| P-glycoprotein substrate | - | 0.8014 | 80.14% |
| CYP3A4 substrate | + | 0.6109 | 61.09% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | - | 0.8848 | 88.48% |
| CYP2C9 inhibition | - | 0.8980 | 89.80% |
| CYP2C19 inhibition | - | 0.8475 | 84.75% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | - | 0.8442 | 84.42% |
| CYP2C8 inhibition | - | 0.7389 | 73.89% |
| CYP inhibitory promiscuity | - | 0.7505 | 75.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6116 | 61.16% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9447 | 94.47% |
| Skin irritation | - | 0.7644 | 76.44% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7508 | 75.08% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.7579 | 75.79% |
| skin sensitisation | - | 0.8624 | 86.24% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5948 | 59.48% |
| Acute Oral Toxicity (c) | III | 0.5939 | 59.39% |
| Estrogen receptor binding | + | 0.6985 | 69.85% |
| Androgen receptor binding | + | 0.5528 | 55.28% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5328 | 53.28% |
| PPAR gamma | - | 0.5545 | 55.45% |
| Honey bee toxicity | - | 0.7151 | 71.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5308 | 53.08% |
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 | 96.71% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.69% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.06% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.63% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.48% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.45% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.22% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.37% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.04% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.27% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.80% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.28% | 83.82% |
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 | 163063245 |
| LOTUS | LTS0019719 |
| wikiData | Q103818697 |