Fumigatoside F
| Internal ID | a5f92459-2fd4-4253-8575-c59f424285dc |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | (2R)-3-[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid |
| SMILES (Canonical) | CC1C(=O)N2C(N1)C(C3=CC=CC=C32)(CC(C(=O)O)N4C=NC5=CC=CC=C5C4=O)O |
| SMILES (Isomeric) | C[C@H]1C(=O)N2[C@H](N1)[C@@](C3=CC=CC=C32)(C[C@H](C(=O)O)N4C=NC5=CC=CC=C5C4=O)O |
| InChI | InChI=1S/C22H20N4O5/c1-12-18(27)26-16-9-5-3-7-14(16)22(31,21(26)24-12)10-17(20(29)30)25-11-23-15-8-4-2-6-13(15)19(25)28/h2-9,11-12,17,21,24,31H,10H2,1H3,(H,29,30)/t12-,17+,21-,22-/m0/s1 |
| InChI Key | WCYXOSYIQMJQDP-TYTLQBBQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H20N4O5 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.14336975 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL5182756 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9313 | 93.13% |
| Caco-2 | - | 0.8011 | 80.11% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6119 | 61.19% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8818 | 88.18% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9464 | 94.64% |
| BSEP inhibitior | + | 0.6465 | 64.65% |
| P-glycoprotein inhibitior | - | 0.6335 | 63.35% |
| P-glycoprotein substrate | - | 0.5230 | 52.30% |
| CYP3A4 substrate | + | 0.6324 | 63.24% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.9390 | 93.90% |
| CYP2C9 inhibition | - | 0.5789 | 57.89% |
| CYP2C19 inhibition | - | 0.7956 | 79.56% |
| CYP2D6 inhibition | - | 0.8356 | 83.56% |
| CYP1A2 inhibition | - | 0.8523 | 85.23% |
| CYP2C8 inhibition | + | 0.5154 | 51.54% |
| CYP inhibitory promiscuity | - | 0.7692 | 76.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5833 | 58.33% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9888 | 98.88% |
| Skin irritation | - | 0.8243 | 82.43% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6590 | 65.90% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8873 | 88.73% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8344 | 83.44% |
| Acute Oral Toxicity (c) | III | 0.6003 | 60.03% |
| Estrogen receptor binding | - | 0.5302 | 53.02% |
| Androgen receptor binding | + | 0.6716 | 67.16% |
| Thyroid receptor binding | - | 0.5216 | 52.16% |
| Glucocorticoid receptor binding | + | 0.6451 | 64.51% |
| Aromatase binding | + | 0.5256 | 52.56% |
| PPAR gamma | + | 0.5680 | 56.80% |
| Honey bee toxicity | - | 0.8896 | 88.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6389 | 63.89% |
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 | 98.68% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.08% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.64% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.26% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.26% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.43% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.36% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.33% | 90.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.50% | 92.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.96% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.13% | 90.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.44% | 97.00% |
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 | 146684189 |
| LOTUS | LTS0100496 |
| wikiData | Q105302178 |