Karalicin
| Internal ID | 47cb16d3-9198-493c-a6fb-40fcae7d6979 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | [1,2,4-trihydroxy-5-(4-methoxyphenyl)pentan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O6/c1-9(16)20-14(13(18)8-15)12(17)7-10-3-5-11(19-2)6-4-10/h3-6,12-15,17-18H,7-8H2,1-2H3 |
| InChI Key | JATBUOZGJQJSGA-UHFFFAOYSA-N |
| Popularity | 36 references in papers |
| Molecular Formula | C14H20O6 |
| Molecular Weight | 284.30 g/mol |
| Exact Mass | 284.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| [1,2,4-trihydroxy-5-(4-methoxyphenyl)pentan-3-yl] Acetate |
| 3-O-Acetyl-1-deoxy-1-(4-methoxyphenyl)pentitol |
| CHEBI:66140 |
| LMFA05000671 |
| Q27134662 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7942 | 79.42% |
| Caco-2 | - | 0.5210 | 52.10% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8228 | 82.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9587 | 95.87% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7650 | 76.50% |
| P-glycoprotein inhibitior | - | 0.8526 | 85.26% |
| P-glycoprotein substrate | - | 0.8658 | 86.58% |
| CYP3A4 substrate | - | 0.5567 | 55.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7962 | 79.62% |
| CYP3A4 inhibition | - | 0.8443 | 84.43% |
| CYP2C9 inhibition | - | 0.9242 | 92.42% |
| CYP2C19 inhibition | - | 0.9384 | 93.84% |
| CYP2D6 inhibition | - | 0.8971 | 89.71% |
| CYP1A2 inhibition | - | 0.8768 | 87.68% |
| CYP2C8 inhibition | - | 0.8934 | 89.34% |
| CYP inhibitory promiscuity | - | 0.9547 | 95.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.8077 | 80.77% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9343 | 93.43% |
| Skin irritation | - | 0.7576 | 75.76% |
| Skin corrosion | - | 0.9702 | 97.02% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6720 | 67.20% |
| Micronuclear | - | 0.6993 | 69.93% |
| Hepatotoxicity | - | 0.7162 | 71.62% |
| skin sensitisation | - | 0.7813 | 78.13% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7438 | 74.38% |
| Acute Oral Toxicity (c) | III | 0.7767 | 77.67% |
| Estrogen receptor binding | + | 0.5805 | 58.05% |
| Androgen receptor binding | - | 0.5169 | 51.69% |
| Thyroid receptor binding | - | 0.5903 | 59.03% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5919 | 59.19% |
| PPAR gamma | - | 0.7889 | 78.89% |
| Honey bee toxicity | - | 0.9228 | 92.28% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 97.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.02% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.56% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.20% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.58% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.85% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.83% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.61% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.84% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.80% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.75% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.37% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.76% | 97.29% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.59% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.45% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.02% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.07% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10334054 |
| LOTUS | LTS0103533 |
| wikiData | Q27134662 |