12-deoxy-4-C-(D-altro-5,7,8,9-tetrahydroxyhexyl))-3-O-methyl-D-galactopyranose
| Internal ID | f2da522a-6161-47e1-84c1-9931e185fcf0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3R,4S,6R)-6-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-dimethoxy-2-methyloxan-3-yl]-6-methoxyhexane-2,3,4-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H30O9/c1-7(16)11(18)9(17)6-10(21-3)15(20)8(2)24-14(23-5)12(19)13(15)22-4/h7-14,16-20H,6H2,1-5H3/t7-,8-,9+,10-,11-,12-,13+,14+,15-/m1/s1 |
| InChI Key | AIJURRQOFYUHCO-QZPKKOLPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H30O9 |
| Molecular Weight | 354.39 g/mol |
| Exact Mass | 354.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -2.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7461 | 74.61% |
| Caco-2 | - | 0.7190 | 71.90% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5625 | 56.25% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9039 | 90.39% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8916 | 89.16% |
| P-glycoprotein inhibitior | - | 0.8664 | 86.64% |
| P-glycoprotein substrate | - | 0.7115 | 71.15% |
| CYP3A4 substrate | + | 0.5593 | 55.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.9606 | 96.06% |
| CYP2C9 inhibition | - | 0.9352 | 93.52% |
| CYP2C19 inhibition | - | 0.9194 | 91.94% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | - | 0.9439 | 94.39% |
| CYP2C8 inhibition | - | 0.8783 | 87.83% |
| CYP inhibitory promiscuity | - | 0.9731 | 97.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6665 | 66.65% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9555 | 95.55% |
| Skin irritation | - | 0.7292 | 72.92% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3629 | 36.29% |
| Micronuclear | - | 0.6141 | 61.41% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | - | 0.8407 | 84.07% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6529 | 65.29% |
| Acute Oral Toxicity (c) | III | 0.6769 | 67.69% |
| Estrogen receptor binding | - | 0.5068 | 50.68% |
| Androgen receptor binding | - | 0.7321 | 73.21% |
| Thyroid receptor binding | + | 0.7583 | 75.83% |
| Glucocorticoid receptor binding | - | 0.6596 | 65.96% |
| Aromatase binding | + | 0.5858 | 58.58% |
| PPAR gamma | + | 0.6406 | 64.06% |
| Honey bee toxicity | - | 0.7379 | 73.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.8191 | 81.91% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.64% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.80% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.38% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.20% | 97.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.48% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.55% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.93% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.69% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.24% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591154 |
| LOTUS | LTS0190470 |
| wikiData | Q104912829 |