Fumonisin AK1
| Internal ID | 1f82f20d-6b0d-4bec-9164-81fbf8a5be08 |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Gamma-keto acids and derivatives |
| IUPAC Name | 2-[2-(19-acetamido-11,16,18-trihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy-2-oxoethyl]-4-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H55NO10/c1-7-8-11-20(3)30(39)28(42-29(38)17-24(31(40)41)16-21(4)33)15-19(2)14-25(35)12-9-10-13-26(36)18-27(37)22(5)32-23(6)34/h19-20,22,24-28,35-37H,7-18H2,1-6H3,(H,32,34)(H,40,41) |
| InChI Key | VNYJDROZXKTDTM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H55NO10 |
| Molecular Weight | 601.80 g/mol |
| Exact Mass | 601.38259695 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5595 | 55.95% |
| Caco-2 | - | 0.8358 | 83.58% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7788 | 77.88% |
| OATP2B1 inhibitior | - | 0.5621 | 56.21% |
| OATP1B1 inhibitior | + | 0.8630 | 86.30% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.7295 | 72.95% |
| P-glycoprotein inhibitior | + | 0.7010 | 70.10% |
| P-glycoprotein substrate | + | 0.6011 | 60.11% |
| CYP3A4 substrate | + | 0.6136 | 61.36% |
| CYP2C9 substrate | + | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8644 | 86.44% |
| CYP3A4 inhibition | - | 0.6521 | 65.21% |
| CYP2C9 inhibition | - | 0.7801 | 78.01% |
| CYP2C19 inhibition | - | 0.7827 | 78.27% |
| CYP2D6 inhibition | - | 0.8865 | 88.65% |
| CYP1A2 inhibition | - | 0.7761 | 77.61% |
| CYP2C8 inhibition | - | 0.7030 | 70.30% |
| CYP inhibitory promiscuity | - | 0.8445 | 84.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6817 | 68.17% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9164 | 91.64% |
| Skin irritation | - | 0.8611 | 86.11% |
| Skin corrosion | - | 0.9780 | 97.80% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4468 | 44.68% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9261 | 92.61% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7180 | 71.80% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7939 | 79.39% |
| Acute Oral Toxicity (c) | III | 0.7293 | 72.93% |
| Estrogen receptor binding | + | 0.7123 | 71.23% |
| Androgen receptor binding | + | 0.6417 | 64.17% |
| Thyroid receptor binding | - | 0.6028 | 60.28% |
| Glucocorticoid receptor binding | + | 0.6832 | 68.32% |
| Aromatase binding | + | 0.5962 | 59.62% |
| PPAR gamma | + | 0.5350 | 53.50% |
| Honey bee toxicity | - | 0.8867 | 88.67% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8009 | 80.09% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.79% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.24% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.30% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.31% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.59% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.67% | 97.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.53% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.67% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.50% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.30% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.63% | 96.47% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 85.50% | 87.16% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.44% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.89% | 92.86% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 84.14% | 95.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.07% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.00% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.79% | 96.95% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.50% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.30% | 96.90% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.70% | 90.20% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.61% | 97.06% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.60% | 89.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.37% | 93.31% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.78% | 92.29% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.73% | 97.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.16% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.02% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.02% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587522 |
| LOTUS | LTS0013273 |
| wikiData | Q77568084 |