2,3-dihydroxy-N-(2,3,5-trihydroxy-6-methyloxan-4-yl)propanamide
| Internal ID | c90e3da0-b0c8-45f1-8f46-fbdb64513671 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | 2,3-dihydroxy-N-(2,3,5-trihydroxy-6-methyloxan-4-yl)propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H17NO7/c1-3-6(13)5(7(14)9(16)17-3)10-8(15)4(12)2-11/h3-7,9,11-14,16H,2H2,1H3,(H,10,15) |
| InChI Key | DAHLWXCUVNKHRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H17NO7 |
| Molecular Weight | 251.23 g/mol |
| Exact Mass | 251.10050188 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -3.72 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8984 | 89.84% |
| Caco-2 | - | 0.8906 | 89.06% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5811 | 58.11% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9821 | 98.21% |
| P-glycoprotein inhibitior | - | 0.9519 | 95.19% |
| P-glycoprotein substrate | - | 0.7997 | 79.97% |
| CYP3A4 substrate | - | 0.5521 | 55.21% |
| CYP2C9 substrate | - | 0.8022 | 80.22% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.9865 | 98.65% |
| CYP2C9 inhibition | - | 0.9608 | 96.08% |
| CYP2C19 inhibition | - | 0.9561 | 95.61% |
| CYP2D6 inhibition | - | 0.9665 | 96.65% |
| CYP1A2 inhibition | - | 0.9642 | 96.42% |
| CYP2C8 inhibition | - | 0.9704 | 97.04% |
| CYP inhibitory promiscuity | - | 0.9813 | 98.13% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7534 | 75.34% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9642 | 96.42% |
| Skin irritation | - | 0.8318 | 83.18% |
| Skin corrosion | - | 0.9666 | 96.66% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6307 | 63.07% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6366 | 63.66% |
| skin sensitisation | - | 0.8908 | 89.08% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5063 | 50.63% |
| Acute Oral Toxicity (c) | III | 0.4882 | 48.82% |
| Estrogen receptor binding | - | 0.5463 | 54.63% |
| Androgen receptor binding | - | 0.8869 | 88.69% |
| Thyroid receptor binding | + | 0.5469 | 54.69% |
| Glucocorticoid receptor binding | + | 0.6060 | 60.60% |
| Aromatase binding | - | 0.6480 | 64.80% |
| PPAR gamma | - | 0.7468 | 74.68% |
| Honey bee toxicity | - | 0.8821 | 88.21% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.9747 | 97.47% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.22% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.75% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.45% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.60% | 91.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.17% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.59% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.93% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.96% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.56% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.63% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.81% | 95.89% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.13% | 98.57% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.12% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163071076 |
| LOTUS | LTS0228165 |
| wikiData | Q104973560 |