Lorneic acid B
| Internal ID | 9da04763-1734-45bb-995a-f405f55f9f56 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid |
| SMILES (Canonical) | CCCCCC(C1=C(C=CC(=C1)C)C=CCC(=O)O)O |
| SMILES (Isomeric) | CCCCCC(C1=C(C=CC(=C1)C)/C=C/CC(=O)O)O |
| InChI | InChI=1S/C17H24O3/c1-3-4-5-8-16(18)15-12-13(2)10-11-14(15)7-6-9-17(19)20/h6-7,10-12,16,18H,3-5,8-9H2,1-2H3,(H,19,20)/b7-6+ |
| InChI Key | UPEPIFABRQWHTB-VOTSOKGWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O3 |
| Molecular Weight | 276.40 g/mol |
| Exact Mass | 276.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL1079948 |
| BDBM50312004 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.7179 | 71.79% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7817 | 78.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8401 | 84.01% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4709 | 47.09% |
| P-glycoprotein inhibitior | - | 0.8916 | 89.16% |
| P-glycoprotein substrate | - | 0.8320 | 83.20% |
| CYP3A4 substrate | - | 0.5446 | 54.46% |
| CYP2C9 substrate | - | 0.5735 | 57.35% |
| CYP2D6 substrate | - | 0.8412 | 84.12% |
| CYP3A4 inhibition | - | 0.7183 | 71.83% |
| CYP2C9 inhibition | - | 0.8624 | 86.24% |
| CYP2C19 inhibition | - | 0.8524 | 85.24% |
| CYP2D6 inhibition | - | 0.8677 | 86.77% |
| CYP1A2 inhibition | - | 0.6496 | 64.96% |
| CYP2C8 inhibition | - | 0.7924 | 79.24% |
| CYP inhibitory promiscuity | - | 0.7051 | 70.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7227 | 72.27% |
| Carcinogenicity (trinary) | Non-required | 0.6763 | 67.63% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.8203 | 82.03% |
| Skin irritation | - | 0.5940 | 59.40% |
| Skin corrosion | - | 0.8802 | 88.02% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5650 | 56.50% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5146 | 51.46% |
| skin sensitisation | + | 0.6852 | 68.52% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6413 | 64.13% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7887 | 78.87% |
| Acute Oral Toxicity (c) | III | 0.6569 | 65.69% |
| Estrogen receptor binding | + | 0.6919 | 69.19% |
| Androgen receptor binding | + | 0.5212 | 52.12% |
| Thyroid receptor binding | + | 0.5713 | 57.13% |
| Glucocorticoid receptor binding | - | 0.5986 | 59.86% |
| Aromatase binding | - | 0.5098 | 50.98% |
| PPAR gamma | + | 0.7717 | 77.17% |
| Honey bee toxicity | - | 0.9849 | 98.49% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5376 | 53.76% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 98.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.54% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.16% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.88% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.54% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.83% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.22% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.16% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.47% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.16% | 91.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.38% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.11% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.63% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.22% | 86.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.83% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.64% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.46% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.34% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 44605342 |
| LOTUS | LTS0185045 |
| wikiData | Q77279126 |