2-Methyl-6-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
| Internal ID | cc7634c7-dfd4-4cfe-8209-ae53e074d81f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-methyl-6-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3OC)CO)OC)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3OC)CO)OC)O)O)O)O)O)O |
| InChI | InChI=1S/C21H32O13/c1-8-13(23)15(25)17(27)20(32-8)31-7-12-14(24)16(26)18(28)21(33-12)34-19-10(29-2)4-9(6-22)5-11(19)30-3/h4-5,8,12-18,20-28H,6-7H2,1-3H3 |
| InChI Key | CLFLQEOCRODKDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O13 |
| Molecular Weight | 492.50 g/mol |
| Exact Mass | 492.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -2.77 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-6-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/71b383b0-8170-11ee-94f9-bb8b36330a14.jpg "2D Structure of 2-Methyl-6-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8755 | 87.55% |
| Caco-2 | - | 0.8519 | 85.19% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5908 | 59.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.9606 | 96.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6467 | 64.67% |
| P-glycoprotein inhibitior | - | 0.7093 | 70.93% |
| P-glycoprotein substrate | - | 0.7664 | 76.64% |
| CYP3A4 substrate | + | 0.5522 | 55.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8047 | 80.47% |
| CYP3A4 inhibition | - | 0.9437 | 94.37% |
| CYP2C9 inhibition | - | 0.9015 | 90.15% |
| CYP2C19 inhibition | - | 0.8952 | 89.52% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | - | 0.9315 | 93.15% |
| CYP2C8 inhibition | + | 0.5063 | 50.63% |
| CYP inhibitory promiscuity | - | 0.7750 | 77.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6535 | 65.35% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9429 | 94.29% |
| Skin irritation | - | 0.8657 | 86.57% |
| Skin corrosion | - | 0.9653 | 96.53% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5182 | 51.82% |
| Micronuclear | - | 0.6241 | 62.41% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8904 | 89.04% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9077 | 90.77% |
| Acute Oral Toxicity (c) | III | 0.7517 | 75.17% |
| Estrogen receptor binding | + | 0.6143 | 61.43% |
| Androgen receptor binding | - | 0.7461 | 74.61% |
| Thyroid receptor binding | + | 0.5855 | 58.55% |
| Glucocorticoid receptor binding | + | 0.5373 | 53.73% |
| Aromatase binding | + | 0.5481 | 54.81% |
| PPAR gamma | + | 0.6355 | 63.55% |
| Honey bee toxicity | - | 0.8309 | 83.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | - | 0.6459 | 64.59% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.36% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.18% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.72% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.02% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.84% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.10% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.93% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.36% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.25% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.85% | 97.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.87% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.58% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.95% | 86.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.79% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73409784 |
| LOTUS | LTS0252860 |
| wikiData | Q104963340 |