Glc(b1-3)Rha(a1-2)Rha(a1-3)Rha(a1-3)b-GlcNAc
| Internal ID | 62c8c958-6330-437e-82ec-cd9eb85d78d1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | N-[(2R,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(OC(C3O)CO)O)NC(=O)C)C)O)OC4C(C(C(C(O4)C)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C32H55NO23/c1-7-14(37)20(43)27(56-31-22(45)25(15(38)8(2)49-31)54-29-21(44)19(42)17(40)11(5-34)52-29)32(50-7)55-26-16(39)9(3)48-30(23(26)46)53-24-13(33-10(4)36)28(47)51-12(6-35)18(24)41/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16-,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1 |
| InChI Key | AVNGBNQOGUZRNX-PAMUSZKLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H55NO23 |
| Molecular Weight | 821.80 g/mol |
| Exact Mass | 821.31648700 g/mol |
| Topological Polar Surface Area (TPSA) | 375.00 Ų |
| XlogP | -7.50 |
| Atomic LogP (AlogP) | -8.70 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9838 | 98.38% |
| Caco-2 | - | 0.8732 | 87.32% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.6170 | 61.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.6856 | 68.56% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7967 | 79.67% |
| P-glycoprotein inhibitior | + | 0.6213 | 62.13% |
| P-glycoprotein substrate | - | 0.7763 | 77.63% |
| CYP3A4 substrate | + | 0.6048 | 60.48% |
| CYP2C9 substrate | - | 0.8121 | 81.21% |
| CYP2D6 substrate | - | 0.8742 | 87.42% |
| CYP3A4 inhibition | - | 0.9295 | 92.95% |
| CYP2C9 inhibition | - | 0.9167 | 91.67% |
| CYP2C19 inhibition | - | 0.9254 | 92.54% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.9473 | 94.73% |
| CYP2C8 inhibition | - | 0.8043 | 80.43% |
| CYP inhibitory promiscuity | - | 0.7833 | 78.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6753 | 67.53% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9176 | 91.76% |
| Skin irritation | - | 0.8420 | 84.20% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6447 | 64.47% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.7325 | 73.25% |
| skin sensitisation | - | 0.8960 | 89.60% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4741 | 47.41% |
| Acute Oral Toxicity (c) | III | 0.5589 | 55.89% |
| Estrogen receptor binding | + | 0.7025 | 70.25% |
| Androgen receptor binding | - | 0.5136 | 51.36% |
| Thyroid receptor binding | - | 0.5395 | 53.95% |
| Glucocorticoid receptor binding | + | 0.5740 | 57.40% |
| Aromatase binding | + | 0.6071 | 60.71% |
| PPAR gamma | + | 0.6297 | 62.97% |
| Honey bee toxicity | - | 0.7204 | 72.04% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.9116 | 91.16% |
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 | 95.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.52% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.67% | 97.36% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.74% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.25% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.82% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.64% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.15% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.38% | 91.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.46% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.52% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.90% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.80% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162998582 |
| LOTUS | LTS0077037 |
| wikiData | Q104919650 |