fumonisin FP2
| Internal ID | 3e704726-8a5e-4f13-914a-e80d2cddde8d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 2-[2-[6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-19-(3-hydroxypyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H61NO15/c1-5-6-13-25(3)37(55-36(49)21-28(39(52)53)19-34(46)47)32(54-35(48)20-27(38(50)51)18-33(44)45)17-24(2)12-9-7-8-10-14-29(41)22-31(43)26(4)40-16-11-15-30(42)23-40/h11,15-16,23-29,31-32,37,41,43H,5-10,12-14,17-22H2,1-4H3,(H4-,42,44,45,46,47,50,51,52,53)/p+1 |
| InChI Key | UJUDXXXTXOWVKA-UHFFFAOYSA-O |
| Popularity | 3 references in papers |
| Molecular Formula | C39H62NO15+ |
| Molecular Weight | 784.90 g/mol |
| Exact Mass | 784.41194527 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 30 |
| 182063-59-8 |
| 2-[2-[6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-19-(3-hydroxypyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid |
| CHEBI:176318 |
| 1-[(1S,2S,4R,11S,13S,14R,15R)-13,14-Bis[(3R)-1,5-dioxo-3-carboxy-5-hydroxypentoxy]-2,4-dihydroxy-1,11,15-trimethylnonadecyl]-3-hydroxypyridinium |
| 1-{14,15-bis[(3,4-dicarboxybutanoyl)oxy]-3,5-dihydroxy-12,16-dimethylicosan-2-yl}-3-hydroxypyridin-1-ium |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7423 | 74.23% |
| Caco-2 | - | 0.8589 | 85.89% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4845 | 48.45% |
| OATP2B1 inhibitior | - | 0.7226 | 72.26% |
| OATP1B1 inhibitior | + | 0.8441 | 84.41% |
| OATP1B3 inhibitior | + | 0.9156 | 91.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8679 | 86.79% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6499 | 64.99% |
| CYP2C9 substrate | + | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.8075 | 80.75% |
| CYP2C9 inhibition | - | 0.8646 | 86.46% |
| CYP2C19 inhibition | - | 0.7879 | 78.79% |
| CYP2D6 inhibition | - | 0.8228 | 82.28% |
| CYP1A2 inhibition | - | 0.7716 | 77.16% |
| CYP2C8 inhibition | + | 0.5999 | 59.99% |
| CYP inhibitory promiscuity | - | 0.8983 | 89.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6232 | 62.32% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | - | 0.7794 | 77.94% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7215 | 72.15% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8777 | 87.77% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5748 | 57.48% |
| Acute Oral Toxicity (c) | III | 0.6681 | 66.81% |
| Estrogen receptor binding | + | 0.8044 | 80.44% |
| Androgen receptor binding | + | 0.7219 | 72.19% |
| Thyroid receptor binding | - | 0.5184 | 51.84% |
| Glucocorticoid receptor binding | + | 0.7038 | 70.38% |
| Aromatase binding | + | 0.5993 | 59.93% |
| PPAR gamma | + | 0.6882 | 68.82% |
| Honey bee toxicity | - | 0.8233 | 82.33% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7794 | 77.94% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.71% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.26% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.84% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.53% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.95% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.31% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.74% | 94.62% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.64% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.58% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.50% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.47% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.96% | 97.21% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.09% | 94.97% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.72% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.37% | 90.71% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.30% | 94.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.33% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10629162 |
| LOTUS | LTS0202696 |
| wikiData | Q77500835 |