beta-D-GlcpA-(1->6)-beta-D-Galp
| Internal ID | 6f1e6d76-8963-4780-bf5c-993059e9194d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > O-glucuronides |
| IUPAC Name | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | C(C1C(C(C(C(O1)O)O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O |
| SMILES (Isomeric) | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O |
| InChI | InChI=1S/C12H20O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3+,4+,5+,6+,7-,8-,9+,11-,12-/m1/s1 |
| InChI Key | YOOPHLDCWPOWDX-QCICJENWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O12 |
| Molecular Weight | 356.28 g/mol |
| Exact Mass | 356.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -5.30 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| beta-D-GlcpA-(1->6)-beta-D-Galp |
| beta-D-GlcA-(1->6)-beta-D-Gal |
| beta-D-glucouronosyl-(1->6)-beta-D-galactose |
| 6-O-beta-D-glucopyranuronosyl-beta-D-galactopyranose |
| beta-D-glucopyranuronosyl-(1->6)-beta-D-galactopyranose |
| Aldobionic acid |
| GlcAb1-6Galb |
| CHEBI:71268 |
| Q27139480 |
| 6-O-(beta-D-Glucopyranuronosyl)-beta-D-galactopyranose |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9058 | 90.58% |
| Caco-2 | - | 0.9072 | 90.72% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8000 | 80.00% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9184 | 91.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9546 | 95.46% |
| P-glycoprotein inhibitior | - | 0.9163 | 91.63% |
| P-glycoprotein substrate | - | 0.9892 | 98.92% |
| CYP3A4 substrate | - | 0.5639 | 56.39% |
| CYP2C9 substrate | - | 0.8076 | 80.76% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.9307 | 93.07% |
| CYP2C9 inhibition | - | 0.9391 | 93.91% |
| CYP2C19 inhibition | - | 0.9489 | 94.89% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.9645 | 96.45% |
| CYP2C8 inhibition | - | 0.8007 | 80.07% |
| CYP inhibitory promiscuity | - | 0.8995 | 89.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7165 | 71.65% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9579 | 95.79% |
| Skin irritation | - | 0.8530 | 85.30% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | - | 0.8354 | 83.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6932 | 69.32% |
| Micronuclear | - | 0.5967 | 59.67% |
| Hepatotoxicity | - | 0.7896 | 78.96% |
| skin sensitisation | - | 0.9325 | 93.25% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6978 | 69.78% |
| Acute Oral Toxicity (c) | III | 0.5233 | 52.33% |
| Estrogen receptor binding | - | 0.7424 | 74.24% |
| Androgen receptor binding | - | 0.7259 | 72.59% |
| Thyroid receptor binding | + | 0.5136 | 51.36% |
| Glucocorticoid receptor binding | - | 0.6396 | 63.96% |
| Aromatase binding | + | 0.5224 | 52.24% |
| PPAR gamma | - | 0.5998 | 59.98% |
| Honey bee toxicity | - | 0.8115 | 81.15% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7555 | 75.55% |
| Fish aquatic toxicity | - | 0.6969 | 69.69% |
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 | 89.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.31% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.90% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.51% | 99.17% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 83.28% | 97.78% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.41% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.12% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.03% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70680285 |
| NPASS | NPC119817 |
| LOTUS | LTS0246071 |
| wikiData | Q27139480 |