3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid
| Internal ID | 4861dfa5-82c2-429a-b603-67b6a822359b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > C-glucuronides |
| IUPAC Name | (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1 |
| InChI Key | CLRLHXKNIYJWAW-YOQZMRDMSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C9H16O9 |
| Molecular Weight | 268.22 g/mol |
| Exact Mass | 268.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | -4.02 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| beta-KDN |
| 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid |
| 3-Deoxy-D-Glycero-Beta-D-Galacto-Non-2-Ulopyranosonic Acid |
| CHEBI:131593 |
| 2-keto-3-deoxy-D-glycero-beta-D-galacto-nononic acid |
| Q27225206 |
| (2S,4S,5R,6R)-2,4,5-Trihydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-carboxylic acid |
| (2S,4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid |
| 120104-31-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8255 | 82.55% |
| Caco-2 | - | 0.9222 | 92.22% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7325 | 73.25% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9565 | 95.65% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9678 | 96.78% |
| P-glycoprotein inhibitior | - | 0.9691 | 96.91% |
| P-glycoprotein substrate | - | 0.8686 | 86.86% |
| CYP3A4 substrate | - | 0.5142 | 51.42% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.9676 | 96.76% |
| CYP2C9 inhibition | - | 0.9864 | 98.64% |
| CYP2C19 inhibition | - | 0.9802 | 98.02% |
| CYP2D6 inhibition | - | 0.9732 | 97.32% |
| CYP1A2 inhibition | - | 0.9833 | 98.33% |
| CYP2C8 inhibition | - | 0.9619 | 96.19% |
| CYP inhibitory promiscuity | - | 0.9925 | 99.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7675 | 76.75% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9365 | 93.65% |
| Skin irritation | - | 0.7748 | 77.48% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7758 | 77.58% |
| Micronuclear | - | 0.7282 | 72.82% |
| Hepatotoxicity | - | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8873 | 88.73% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5694 | 56.94% |
| Acute Oral Toxicity (c) | IV | 0.5378 | 53.78% |
| Estrogen receptor binding | - | 0.5915 | 59.15% |
| Androgen receptor binding | - | 0.6272 | 62.72% |
| Thyroid receptor binding | + | 0.5180 | 51.80% |
| Glucocorticoid receptor binding | + | 0.6090 | 60.90% |
| Aromatase binding | - | 0.7317 | 73.17% |
| PPAR gamma | - | 0.6631 | 66.31% |
| Honey bee toxicity | - | 0.9269 | 92.69% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.9323 | 93.23% |
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 | 98.53% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.03% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.41% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.19% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.87% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.26% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.14% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.96% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.62% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.78% | 98.75% |
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 | 10869261 |
| LOTUS | LTS0173592 |
| wikiData | Q27225206 |