GlyTouCan:G19447NR
| Internal ID | a30df348-7403-4469-ae9c-bf77c46cf35c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2S,3R,4R,5S)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxolane-2,3,4-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O9/c11-1-3-5(12)8(15)10(19-3)17-2-4-6(13)7(14)9(16)18-4/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+/m0/s1 |
| InChI Key | HANDMAIZTZRPTQ-WGLSOIFHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H18O9 |
| Molecular Weight | 282.24 g/mol |
| Exact Mass | 282.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | -4.12 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| GlyTouCan:G19447NR |
| G19447NR |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8858 | 88.58% |
| Caco-2 | - | 0.9201 | 92.01% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6659 | 66.59% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9659 | 96.59% |
| P-glycoprotein inhibitior | - | 0.9511 | 95.11% |
| P-glycoprotein substrate | - | 0.9868 | 98.68% |
| CYP3A4 substrate | - | 0.5913 | 59.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.9709 | 97.09% |
| CYP2C9 inhibition | - | 0.9304 | 93.04% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | - | 0.8956 | 89.56% |
| CYP2C8 inhibition | - | 0.9367 | 93.67% |
| CYP inhibitory promiscuity | - | 0.9033 | 90.33% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5679 | 56.79% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9556 | 95.56% |
| Skin irritation | - | 0.8530 | 85.30% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.8554 | 85.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4848 | 48.48% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9401 | 94.01% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | IV | 0.6645 | 66.45% |
| Estrogen receptor binding | - | 0.8682 | 86.82% |
| Androgen receptor binding | - | 0.7425 | 74.25% |
| Thyroid receptor binding | + | 0.5892 | 58.92% |
| Glucocorticoid receptor binding | - | 0.7910 | 79.10% |
| Aromatase binding | + | 0.6029 | 60.29% |
| PPAR gamma | - | 0.5128 | 51.28% |
| Honey bee toxicity | - | 0.8008 | 80.08% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.9091 | 90.91% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.02% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.90% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.70% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.42% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.44% | 83.57% |
| CHEMBL3589 | P55263 | Adenosine kinase | 82.50% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.03% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.62% | 96.61% |
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 | 91849473 |
| LOTUS | LTS0158859 |
| wikiData | Q105024945 |