Fuc(a1-2)Gal(b1-4)GlcNAc(b1-3)Gal(b1-4)a-Glc
| Internal ID | 910afdbd-a28b-4021-a1b2-2ad40d98fb6b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)OC4C(C(OC(C4O)OC5C(OC(C(C5O)O)O)CO)CO)O)CO)CO)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]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O)CO)CO)O)CO)CO)O)O)O)O)O |
| InChI | InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)53-32(27)56-24-12(6-37)54-29(13(17(24)42)33-8(2)38)57-26-16(41)10(4-35)52-31(23(26)48)55-25-11(5-36)51-28(49)21(46)20(25)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,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 | FAHLTYBIBGVGRR-OXKDCMIASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H55NO25 |
| Molecular Weight | 853.80 g/mol |
| Exact Mass | 853.30631624 g/mol |
| Topological Polar Surface Area (TPSA) | 416.00 Ų |
| XlogP | -9.60 |
| Atomic LogP (AlogP) | -10.75 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9844 | 98.44% |
| Caco-2 | - | 0.8877 | 88.77% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6234 | 62.34% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.7488 | 74.88% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5590 | 55.90% |
| P-glycoprotein inhibitior | + | 0.6270 | 62.70% |
| P-glycoprotein substrate | - | 0.7252 | 72.52% |
| CYP3A4 substrate | + | 0.6271 | 62.71% |
| CYP2C9 substrate | - | 0.8121 | 81.21% |
| CYP2D6 substrate | - | 0.8742 | 87.42% |
| CYP3A4 inhibition | - | 0.9600 | 96.00% |
| CYP2C9 inhibition | - | 0.9216 | 92.16% |
| CYP2C19 inhibition | - | 0.9181 | 91.81% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.9437 | 94.37% |
| CYP2C8 inhibition | - | 0.7411 | 74.11% |
| CYP inhibitory promiscuity | - | 0.7874 | 78.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7018 | 70.18% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9187 | 91.87% |
| Skin irritation | - | 0.8435 | 84.35% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7778 | 77.78% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.7700 | 77.00% |
| skin sensitisation | - | 0.8935 | 89.35% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7020 | 70.20% |
| Acute Oral Toxicity (c) | III | 0.5251 | 52.51% |
| Estrogen receptor binding | + | 0.7369 | 73.69% |
| Androgen receptor binding | + | 0.5719 | 57.19% |
| Thyroid receptor binding | - | 0.5483 | 54.83% |
| Glucocorticoid receptor binding | - | 0.5207 | 52.07% |
| Aromatase binding | + | 0.5539 | 55.39% |
| PPAR gamma | + | 0.6466 | 64.66% |
| Honey bee toxicity | - | 0.6471 | 64.71% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.9183 | 91.83% |
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 | 94.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.10% | 96.61% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.93% | 97.36% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.53% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.64% | 94.73% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.14% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.83% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.33% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.13% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.05% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.00% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.98% | 95.83% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.94% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.37% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.81% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162957454 |
| LOTUS | LTS0115666 |
| wikiData | Q104992266 |