Fumonisin P3
| Internal ID | 8512d084-ab4d-48ee-884c-31f1394f09c2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 2-[2-[6-(3,4-dicarboxybutanoyloxy)-18-hydroxy-19-(3-hydroxypyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H61NO14/c1-5-6-15-26(3)37(54-36(48)23-29(39(51)52)21-34(45)46)32(53-35(47)22-28(38(49)50)20-33(43)44)19-25(2)14-11-9-7-8-10-12-17-31(42)27(4)40-18-13-16-30(41)24-40/h13,16,18,24-29,31-32,37,42H,5-12,14-15,17,19-23H2,1-4H3,(H4-,41,43,44,45,46,49,50,51,52)/p+1 |
| InChI Key | IQEHDRRXFNGHQP-UHFFFAOYSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C39H62NO14+ |
| Molecular Weight | 768.90 g/mol |
| Exact Mass | 768.41703065 g/mol |
| Topological Polar Surface Area (TPSA) | 246.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5740 | 57.40% |
| Caco-2 | - | 0.8529 | 85.29% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6202 | 62.02% |
| OATP2B1 inhibitior | - | 0.7181 | 71.81% |
| OATP1B1 inhibitior | + | 0.8446 | 84.46% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9346 | 93.46% |
| P-glycoprotein inhibitior | + | 0.7522 | 75.22% |
| P-glycoprotein substrate | - | 0.5172 | 51.72% |
| CYP3A4 substrate | + | 0.6426 | 64.26% |
| CYP2C9 substrate | + | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.8609 | 86.09% |
| CYP2C9 inhibition | - | 0.8742 | 87.42% |
| CYP2C19 inhibition | - | 0.7978 | 79.78% |
| CYP2D6 inhibition | - | 0.8135 | 81.35% |
| CYP1A2 inhibition | - | 0.7768 | 77.68% |
| CYP2C8 inhibition | + | 0.5985 | 59.85% |
| CYP inhibitory promiscuity | - | 0.8996 | 89.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6302 | 63.02% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9078 | 90.78% |
| Skin irritation | - | 0.7858 | 78.58% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7100 | 71.00% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8861 | 88.61% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5861 | 58.61% |
| Acute Oral Toxicity (c) | III | 0.6835 | 68.35% |
| Estrogen receptor binding | + | 0.8096 | 80.96% |
| Androgen receptor binding | + | 0.7279 | 72.79% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7155 | 71.55% |
| Aromatase binding | + | 0.6242 | 62.42% |
| PPAR gamma | + | 0.6835 | 68.35% |
| Honey bee toxicity | - | 0.8313 | 83.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8297 | 82.97% |
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 | 97.68% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.71% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 96.47% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.61% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.23% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.53% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.19% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.31% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.04% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.71% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.24% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.32% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.18% | 94.73% |
| 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 | 83.09% | 90.71% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.26% | 94.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.05% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.06% | 92.08% |
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 | 139585954 |
| LOTUS | LTS0045317 |
| wikiData | Q77495612 |