Phomallenic acid A
| Internal ID | 9449068c-ffa1-4a85-9fb6-af5fc133613f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | |
| SMILES (Canonical) | CCC(C#CC#CC=C=CCCCCC(=O)O)O |
| SMILES (Isomeric) | CCC(C#CC#CC=C=CCCCCC(=O)O)O |
| InChI | InChI=1S/C15H18O3/c1-2-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)18/h4-5,14,16H,2,7,9,11,13H2,1H3,(H,17,18) |
| InChI Key | YZCDHRPWTDTXRF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEMBL2028080 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | + | 0.5591 | 55.91% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7229 | 72.29% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8104 | 81.04% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8321 | 83.21% |
| P-glycoprotein inhibitior | - | 0.9546 | 95.46% |
| P-glycoprotein substrate | - | 0.7679 | 76.79% |
| CYP3A4 substrate | - | 0.5346 | 53.46% |
| CYP2C9 substrate | - | 0.5881 | 58.81% |
| CYP2D6 substrate | - | 0.8614 | 86.14% |
| CYP3A4 inhibition | - | 0.8488 | 84.88% |
| CYP2C9 inhibition | - | 0.8301 | 83.01% |
| CYP2C19 inhibition | - | 0.8759 | 87.59% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | - | 0.5737 | 57.37% |
| CYP2C8 inhibition | - | 0.8717 | 87.17% |
| CYP inhibitory promiscuity | - | 0.8344 | 83.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6835 | 68.35% |
| Carcinogenicity (trinary) | Non-required | 0.6324 | 63.24% |
| Eye corrosion | + | 0.5944 | 59.44% |
| Eye irritation | - | 0.9151 | 91.51% |
| Skin irritation | + | 0.5365 | 53.65% |
| Skin corrosion | + | 0.8317 | 83.17% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4044 | 40.44% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5946 | 59.46% |
| skin sensitisation | + | 0.4759 | 47.59% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.8213 | 82.13% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7484 | 74.84% |
| Acute Oral Toxicity (c) | III | 0.5383 | 53.83% |
| Estrogen receptor binding | - | 0.6699 | 66.99% |
| Androgen receptor binding | - | 0.7346 | 73.46% |
| Thyroid receptor binding | + | 0.5458 | 54.58% |
| Glucocorticoid receptor binding | - | 0.5826 | 58.26% |
| Aromatase binding | + | 0.5474 | 54.74% |
| PPAR gamma | + | 0.6265 | 62.65% |
| Honey bee toxicity | - | 0.9391 | 93.91% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.6750 | 67.50% |
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 | 95.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.20% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.00% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.77% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.81% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.58% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.33% | 97.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.04% | 96.47% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 81.01% | 92.26% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11680354 |
| LOTUS | LTS0080193 |
| wikiData | Q77310495 |