2-dehydro-3-deoxylaetiporic acid A
| Internal ID | f63a85cc-db38-48d7-a2a0-5632b6093f6f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (2E,5E,7E,9Z,11E,13Z,15E,17E,19Z,21E,23E)-24-methyl-25-oxohexacosa-2,5,7,9,11,13,15,17,19,21,23-undecaenoic acid |
| SMILES (Canonical) | CC(=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCC=CC(=O)O)C(=O)C |
| SMILES (Isomeric) | C/C(=C\C=C\C=C/C=C/C=C/C=C\C=C\C=C/C=C/C=C/C/C=C/C(=O)O)/C(=O)C |
| InChI | InChI=1S/C27H30O3/c1-25(26(2)28)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27(29)30/h3-19,21-24H,20H2,1-2H3,(H,29,30)/b5-3-,6-4+,9-7+,10-8-,13-11+,14-12+,17-15-,18-16+,21-19+,24-22+,25-23+ |
| InChI Key | ZUWHINCAQDXMJU-CENJIFQDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H30O3 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| (2E,5E,7E,9Z,11E,13Z,15E,17E,19Z,21E,23E)-24-methyl-25-oxohexacosa-2,5,7,9,11,13,15,17,19,21,23-undecaenoic acid |
| RefChem:86690 |
| SCHEMBL31734824 |
| CHEBI:215440 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9669 | 96.69% |
| Caco-2 | - | 0.7122 | 71.22% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8526 | 85.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8769 | 87.69% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8840 | 88.40% |
| P-glycoprotein inhibitior | - | 0.6036 | 60.36% |
| P-glycoprotein substrate | - | 0.9597 | 95.97% |
| CYP3A4 substrate | - | 0.6301 | 63.01% |
| CYP2C9 substrate | - | 0.7659 | 76.59% |
| CYP2D6 substrate | - | 0.9025 | 90.25% |
| CYP3A4 inhibition | - | 0.9058 | 90.58% |
| CYP2C9 inhibition | - | 0.8227 | 82.27% |
| CYP2C19 inhibition | - | 0.9117 | 91.17% |
| CYP2D6 inhibition | - | 0.9181 | 91.81% |
| CYP1A2 inhibition | - | 0.9629 | 96.29% |
| CYP2C8 inhibition | - | 0.9407 | 94.07% |
| CYP inhibitory promiscuity | - | 0.8786 | 87.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5365 | 53.65% |
| Carcinogenicity (trinary) | Non-required | 0.7042 | 70.42% |
| Eye corrosion | + | 0.8350 | 83.50% |
| Eye irritation | - | 0.8637 | 86.37% |
| Skin irritation | + | 0.8166 | 81.66% |
| Skin corrosion | + | 0.8340 | 83.40% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3857 | 38.57% |
| Micronuclear | - | 0.7341 | 73.41% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | + | 0.8015 | 80.15% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7581 | 75.81% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6140 | 61.40% |
| Acute Oral Toxicity (c) | III | 0.7921 | 79.21% |
| Estrogen receptor binding | + | 0.7734 | 77.34% |
| Androgen receptor binding | - | 0.7198 | 71.98% |
| Thyroid receptor binding | - | 0.4880 | 48.80% |
| Glucocorticoid receptor binding | - | 0.4781 | 47.81% |
| Aromatase binding | + | 0.5523 | 55.23% |
| PPAR gamma | + | 0.6538 | 65.38% |
| Honey bee toxicity | - | 0.9223 | 92.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8029 | 80.29% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.77% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.01% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.69% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.47% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.44% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11304202 |
| LOTUS | LTS0095466 |
| wikiData | Q77498222 |