Glc(b1-3)GalA(a1-3)aldehydo-Man
| Internal ID | cf5b12a3-e784-4ad9-8942-9e2b0c1102bd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S,3R,4S,5R,6S)-3,5-dihydroxy-6-[(2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O17/c19-1-4(22)7(24)13(5(23)2-20)33-18-12(29)14(11(28)15(35-18)16(30)31)34-17-10(27)9(26)8(25)6(3-21)32-17/h2,4-15,17-19,21-29H,1,3H2,(H,30,31)/t4-,5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,17+,18+/m1/s1 |
| InChI Key | DLQVOIRDGFAWPK-JUEBRVGPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H30O17 |
| Molecular Weight | 518.40 g/mol |
| Exact Mass | 518.14829948 g/mol |
| Topological Polar Surface Area (TPSA) | 294.00 Ų |
| XlogP | -6.40 |
| Atomic LogP (AlogP) | -7.64 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9543 | 95.43% |
| Caco-2 | - | 0.8927 | 89.27% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.6705 | 67.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8978 | 89.78% |
| P-glycoprotein inhibitior | - | 0.7200 | 72.00% |
| P-glycoprotein substrate | - | 0.8570 | 85.70% |
| CYP3A4 substrate | + | 0.5846 | 58.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.9396 | 93.96% |
| CYP2C9 inhibition | - | 0.9629 | 96.29% |
| CYP2C19 inhibition | - | 0.9601 | 96.01% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.9733 | 97.33% |
| CYP2C8 inhibition | - | 0.7260 | 72.60% |
| CYP inhibitory promiscuity | - | 0.9762 | 97.62% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7395 | 73.95% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9369 | 93.69% |
| Skin irritation | - | 0.8900 | 89.00% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6451 | 64.51% |
| Micronuclear | - | 0.6741 | 67.41% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9438 | 94.38% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7587 | 75.87% |
| Acute Oral Toxicity (c) | IV | 0.5179 | 51.79% |
| Estrogen receptor binding | + | 0.7080 | 70.80% |
| Androgen receptor binding | - | 0.5750 | 57.50% |
| Thyroid receptor binding | - | 0.5431 | 54.31% |
| Glucocorticoid receptor binding | - | 0.5412 | 54.12% |
| Aromatase binding | + | 0.6078 | 60.78% |
| PPAR gamma | + | 0.5633 | 56.33% |
| Honey bee toxicity | - | 0.7554 | 75.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.8276 | 82.76% |
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 | 93.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.51% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.12% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.95% | 86.92% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.38% | 95.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.17% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.77% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.69% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.41% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.28% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 121434220 |
| LOTUS | LTS0265704 |
| wikiData | Q104984577 |