Amphimic acid A
| Internal ID | a929fd6b-e015-449d-a352-eb80854fe4b2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (Z,9E)-9-[(2S)-2-hexadecylcyclopropylidene]non-5-enoic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCC1CC1=CCCC=CCCCC(=O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC[C@H]\1C/C1=C\CC/C=C\CCCC(=O)O |
| InChI | InChI=1S/C28H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-26-25-27(26)23-20-17-14-15-18-21-24-28(29)30/h14-15,23,26H,2-13,16-22,24-25H2,1H3,(H,29,30)/b15-14-,27-23+/t26-/m0/s1 |
| InChI Key | GNTJEDVVFIJAMK-TXVUYSAVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O2 |
| Molecular Weight | 418.70 g/mol |
| Exact Mass | 418.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 10.70 |
| Atomic LogP (AlogP) | 9.40 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 22 |
| (11S)-10,11-methylene-5Z,9E-heptacosadienoic acid |
| LMFA01140059 |
| FA(28:3) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.7210 | 72.10% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5225 | 52.25% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.7622 | 76.22% |
| OATP1B3 inhibitior | + | 0.8161 | 81.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6024 | 60.24% |
| P-glycoprotein inhibitior | - | 0.6255 | 62.55% |
| P-glycoprotein substrate | - | 0.7792 | 77.92% |
| CYP3A4 substrate | - | 0.5290 | 52.90% |
| CYP2C9 substrate | + | 0.6453 | 64.53% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.8807 | 88.07% |
| CYP2C9 inhibition | - | 0.8941 | 89.41% |
| CYP2C19 inhibition | - | 0.8902 | 89.02% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.5371 | 53.71% |
| CYP2C8 inhibition | - | 0.8692 | 86.92% |
| CYP inhibitory promiscuity | - | 0.8640 | 86.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8015 | 80.15% |
| Carcinogenicity (trinary) | Non-required | 0.6416 | 64.16% |
| Eye corrosion | - | 0.7320 | 73.20% |
| Eye irritation | + | 0.5613 | 56.13% |
| Skin irritation | + | 0.6559 | 65.59% |
| Skin corrosion | - | 0.8155 | 81.55% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4310 | 43.10% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | + | 0.7265 | 72.65% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5574 | 55.74% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8098 | 80.98% |
| Acute Oral Toxicity (c) | IV | 0.7148 | 71.48% |
| Estrogen receptor binding | + | 0.6485 | 64.85% |
| Androgen receptor binding | - | 0.7377 | 73.77% |
| Thyroid receptor binding | + | 0.5477 | 54.77% |
| Glucocorticoid receptor binding | + | 0.5515 | 55.15% |
| Aromatase binding | - | 0.7019 | 70.19% |
| PPAR gamma | + | 0.5440 | 54.40% |
| Honey bee toxicity | - | 0.9864 | 98.64% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 97.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.42% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.39% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 92.02% | 97.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.16% | 89.63% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.79% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.84% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.57% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.56% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.11% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.51% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.18% | 97.25% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 81.81% | 98.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.29% | 91.81% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.15% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10645729 |
| LOTUS | LTS0218640 |
| wikiData | Q105013289 |