Fusariumin B
| Internal ID | 9e720dbe-a407-49d6-91f8-437222e3269a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid |
| SMILES (Canonical) | CCCCCCCCCCCC(C(C)NCC(=O)O)OC(=O)CCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCC[C@H]([C@@H](C)NCC(=O)O)OC(=O)CCCCCCC |
| InChI | InChI=1S/C24H47NO4/c1-4-6-8-10-11-12-13-15-16-18-22(21(3)25-20-23(26)27)29-24(28)19-17-14-9-7-5-2/h21-22,25H,4-20H2,1-3H3,(H,26,27)/t21-,22-/m1/s1 |
| InChI Key | APRNIWNRXVDZQP-FGZHOGPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H47NO4 |
| Molecular Weight | 413.60 g/mol |
| Exact Mass | 413.35050898 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 21 |
| 2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid |
| 2-(((2R,3R)-3-octanoyloxytetradecan-2-yl)amino)acetic acid |
| RefChem:141941 |
| CHEBI:218328 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8199 | 81.99% |
| Caco-2 | - | 0.6552 | 65.52% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7962 | 79.62% |
| OATP2B1 inhibitior | - | 0.5652 | 56.52% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7805 | 78.05% |
| P-glycoprotein inhibitior | - | 0.6521 | 65.21% |
| P-glycoprotein substrate | - | 0.7834 | 78.34% |
| CYP3A4 substrate | - | 0.5536 | 55.36% |
| CYP2C9 substrate | + | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.8013 | 80.13% |
| CYP3A4 inhibition | - | 0.7496 | 74.96% |
| CYP2C9 inhibition | - | 0.8659 | 86.59% |
| CYP2C19 inhibition | - | 0.9007 | 90.07% |
| CYP2D6 inhibition | - | 0.8367 | 83.67% |
| CYP1A2 inhibition | - | 0.7938 | 79.38% |
| CYP2C8 inhibition | - | 0.9331 | 93.31% |
| CYP inhibitory promiscuity | - | 0.9494 | 94.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.7099 | 70.99% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.7598 | 75.98% |
| Skin irritation | - | 0.9118 | 91.18% |
| Skin corrosion | - | 0.9746 | 97.46% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4455 | 44.55% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5900 | 59.00% |
| skin sensitisation | - | 0.9007 | 90.07% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5186 | 51.86% |
| Acute Oral Toxicity (c) | III | 0.6900 | 69.00% |
| Estrogen receptor binding | - | 0.5736 | 57.36% |
| Androgen receptor binding | - | 0.7775 | 77.75% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5960 | 59.60% |
| Aromatase binding | - | 0.5766 | 57.66% |
| PPAR gamma | - | 0.5547 | 55.47% |
| Honey bee toxicity | - | 0.9654 | 96.54% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6960 | 69.60% |
| Fish aquatic toxicity | + | 0.7978 | 79.78% |
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 | 98.28% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.14% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.63% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.41% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.41% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.78% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.56% | 83.82% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.31% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.73% | 92.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.33% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.57% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.62% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.52% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.19% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.14% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.46% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.64% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.33% | 96.47% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.21% | 96.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.15% | 82.50% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.84% | 97.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.35% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.08% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.00% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684439 |
| LOTUS | LTS0205414 |
| wikiData | Q104916497 |