Lorneic acid H
| Internal ID | ef24a4ba-8062-40d1-87e3-c0fdb3c24777 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | (E)-6-[2-(hydroxymethyl)-4-methylphenyl]hex-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O3/c1-11-7-8-12(13(9-11)10-15)5-3-2-4-6-14(16)17/h3,5,7-9,15H,2,4,6,10H2,1H3,(H,16,17)/b5-3+ |
| InChI Key | UWILNPZBSDARKO-HWKANZROSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.29 g/mol |
| Exact Mass | 234.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.9128 | 91.28% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8857 | 88.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7637 | 76.37% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5157 | 51.57% |
| P-glycoprotein inhibitior | - | 0.9766 | 97.66% |
| P-glycoprotein substrate | - | 0.9363 | 93.63% |
| CYP3A4 substrate | - | 0.5546 | 55.46% |
| CYP2C9 substrate | - | 0.5948 | 59.48% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | - | 0.8491 | 84.91% |
| CYP2C9 inhibition | - | 0.8958 | 89.58% |
| CYP2C19 inhibition | - | 0.9012 | 90.12% |
| CYP2D6 inhibition | - | 0.9302 | 93.02% |
| CYP1A2 inhibition | - | 0.8143 | 81.43% |
| CYP2C8 inhibition | - | 0.8086 | 80.86% |
| CYP inhibitory promiscuity | - | 0.9077 | 90.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.7275 | 72.75% |
| Eye corrosion | - | 0.9685 | 96.85% |
| Eye irritation | + | 0.7273 | 72.73% |
| Skin irritation | + | 0.4902 | 49.02% |
| Skin corrosion | - | 0.8089 | 80.89% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5511 | 55.11% |
| Micronuclear | - | 0.8641 | 86.41% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.4927 | 49.27% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6614 | 66.14% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8457 | 84.57% |
| Acute Oral Toxicity (c) | III | 0.7334 | 73.34% |
| Estrogen receptor binding | + | 0.6008 | 60.08% |
| Androgen receptor binding | - | 0.5446 | 54.46% |
| Thyroid receptor binding | - | 0.7033 | 70.33% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6383 | 63.83% |
| PPAR gamma | + | 0.8171 | 81.71% |
| Honey bee toxicity | - | 0.9804 | 98.04% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8610 | 86.10% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.37% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.89% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.46% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.78% | 94.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.66% | 97.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.27% | 97.36% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.52% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589807 |
| LOTUS | LTS0065113 |
| wikiData | Q105280388 |