ficulinic acid A
| Internal ID | b26b83d0-f0c1-47b5-b85c-4b858480cf08 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (E)-2-heptyl-10-oxononadec-11-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H48O3/c1-3-5-7-9-10-14-18-22-25(27)23-19-15-11-13-17-21-24(26(28)29)20-16-12-8-6-4-2/h18,22,24H,3-17,19-21,23H2,1-2H3,(H,28,29)/b22-18+ |
| InChI Key | MZFOIBHOHIMICN-RELWKKBWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H48O3 |
| Molecular Weight | 408.70 g/mol |
| Exact Mass | 408.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 9.90 |
| Atomic LogP (AlogP) | 8.26 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 22 |
| (E)-2-heptyl-10-oxononadec-11-enoic acid |
| 102791-30-0 |
| 2-heptyl-10-oxo-11E-nonadecenoic acid |
| RefChem:140411 |
| 11-Nonadecenoic acid, 2-heptyl-10-oxo-, (E)- |
| CHEMBL455106 |
| LMFA01060206 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | - | 0.5848 | 58.48% |
| Blood Brain Barrier | + | 0.6830 | 68.30% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7106 | 71.06% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | + | 0.8762 | 87.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8074 | 80.74% |
| P-glycoprotein inhibitior | - | 0.5286 | 52.86% |
| P-glycoprotein substrate | - | 0.9072 | 90.72% |
| CYP3A4 substrate | - | 0.5644 | 56.44% |
| CYP2C9 substrate | - | 0.7587 | 75.87% |
| CYP2D6 substrate | - | 0.9092 | 90.92% |
| CYP3A4 inhibition | - | 0.8484 | 84.84% |
| CYP2C9 inhibition | - | 0.8992 | 89.92% |
| CYP2C19 inhibition | - | 0.9425 | 94.25% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.5058 | 50.58% |
| CYP2C8 inhibition | - | 0.8876 | 88.76% |
| CYP inhibitory promiscuity | - | 0.9205 | 92.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7538 | 75.38% |
| Carcinogenicity (trinary) | Non-required | 0.7101 | 71.01% |
| Eye corrosion | + | 0.6744 | 67.44% |
| Eye irritation | + | 0.6229 | 62.29% |
| Skin irritation | - | 0.6871 | 68.71% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4323 | 43.23% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.6843 | 68.43% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.7794 | 77.94% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7436 | 74.36% |
| Acute Oral Toxicity (c) | III | 0.7883 | 78.83% |
| Estrogen receptor binding | + | 0.5739 | 57.39% |
| Androgen receptor binding | - | 0.5515 | 55.15% |
| Thyroid receptor binding | + | 0.5385 | 53.85% |
| Glucocorticoid receptor binding | - | 0.5627 | 56.27% |
| Aromatase binding | - | 0.7628 | 76.28% |
| PPAR gamma | + | 0.5732 | 57.32% |
| Honey bee toxicity | - | 0.9753 | 97.53% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7924 | 79.24% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.46% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.36% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.93% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.26% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.71% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.73% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.29% | 90.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.18% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.80% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.96% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.36% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.18% | 97.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.15% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.41% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.35% | 91.11% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.35% | 91.81% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.12% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.09% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.77% | 96.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.58% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6438484 |
| LOTUS | LTS0150346 |
| wikiData | Q105175433 |