Fumigatoside C
| Internal ID | a3a6c3eb-29de-43de-bb55-8da8269b4506 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | (1R,4S)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H33N5O9/c1-13-24-32-17-9-5-3-7-15(17)27(42)34(24)19(25(40)31-13)11-30(43)16-8-4-6-10-18(16)35-26(41)14(2)33(29(30)35)28-23(39)22(38)21(37)20(12-36)44-28/h3-10,13-14,19-23,28-29,36-39,43H,11-12H2,1-2H3,(H,31,40)/t13-,14+,19+,20-,21-,22+,23-,28-,29+,30+/m1/s1 |
| InChI Key | VCGAKVDKXANVTK-OERJMVAJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H33N5O9 |
| Molecular Weight | 607.60 g/mol |
| Exact Mass | 607.22782765 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.42 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8079 | 80.79% |
| Caco-2 | - | 0.8716 | 87.16% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Nucleus | 0.4807 | 48.07% |
| OATP2B1 inhibitior | + | 0.5759 | 57.59% |
| OATP1B1 inhibitior | + | 0.8156 | 81.56% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9345 | 93.45% |
| BSEP inhibitior | + | 0.8609 | 86.09% |
| P-glycoprotein inhibitior | + | 0.6615 | 66.15% |
| P-glycoprotein substrate | + | 0.5254 | 52.54% |
| CYP3A4 substrate | + | 0.6877 | 68.77% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.9048 | 90.48% |
| CYP2C9 inhibition | - | 0.8679 | 86.79% |
| CYP2C19 inhibition | - | 0.9368 | 93.68% |
| CYP2D6 inhibition | - | 0.8934 | 89.34% |
| CYP1A2 inhibition | - | 0.8747 | 87.47% |
| CYP2C8 inhibition | + | 0.6251 | 62.51% |
| CYP inhibitory promiscuity | - | 0.8739 | 87.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5732 | 57.32% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9425 | 94.25% |
| Skin irritation | - | 0.8048 | 80.48% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | + | 0.5556 | 55.56% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8778 | 87.78% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5930 | 59.30% |
| Acute Oral Toxicity (c) | III | 0.6247 | 62.47% |
| Estrogen receptor binding | + | 0.8017 | 80.17% |
| Androgen receptor binding | + | 0.7117 | 71.17% |
| Thyroid receptor binding | + | 0.6002 | 60.02% |
| Glucocorticoid receptor binding | + | 0.7006 | 70.06% |
| Aromatase binding | + | 0.5741 | 57.41% |
| PPAR gamma | + | 0.7536 | 75.36% |
| Honey bee toxicity | - | 0.8081 | 80.81% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.5369 | 53.69% |
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 | 97.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.88% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.56% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.35% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.68% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.03% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.14% | 94.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.41% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.60% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.42% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.54% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.20% | 95.83% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.90% | 96.39% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.33% | 95.00% |
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 | 122227488 |
| LOTUS | LTS0140746 |
| wikiData | Q77279299 |