Eucalmaidin B
| Internal ID | d2d05d07-12c8-4987-b4d6-ed0932447c83 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)33-9-15-16(26)17(27)18(28)22(34-15)35-19-13(24)7-11(20(29)30)8-14(19)25/h3,7-8,12,15-18,22,24-28,32H,4-6,9H2,1-2H3,(H,29,30)/t12-,15+,16+,17-,18+,22-/m0/s1 |
| InChI Key | PEERGVFNQUXNQA-BWGOLPTESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H30O12 |
| Molecular Weight | 498.50 g/mol |
| Exact Mass | 498.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.02 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| CHEMBL1078643 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7664 | 76.64% |
| Caco-2 | - | 0.8937 | 89.37% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9060 | 90.60% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8561 | 85.61% |
| OATP1B3 inhibitior | + | 0.8541 | 85.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5846 | 58.46% |
| BSEP inhibitior | - | 0.8602 | 86.02% |
| P-glycoprotein inhibitior | - | 0.5761 | 57.61% |
| P-glycoprotein substrate | - | 0.7982 | 79.82% |
| CYP3A4 substrate | + | 0.6079 | 60.79% |
| CYP2C9 substrate | - | 0.5860 | 58.60% |
| CYP2D6 substrate | - | 0.8926 | 89.26% |
| CYP3A4 inhibition | - | 0.8875 | 88.75% |
| CYP2C9 inhibition | - | 0.5434 | 54.34% |
| CYP2C19 inhibition | - | 0.5649 | 56.49% |
| CYP2D6 inhibition | - | 0.8491 | 84.91% |
| CYP1A2 inhibition | + | 0.5677 | 56.77% |
| CYP2C8 inhibition | + | 0.6907 | 69.07% |
| CYP inhibitory promiscuity | - | 0.7973 | 79.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7526 | 75.26% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9304 | 93.04% |
| Skin irritation | - | 0.7646 | 76.46% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5166 | 51.66% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7864 | 78.64% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.9189 | 91.89% |
| Acute Oral Toxicity (c) | III | 0.5612 | 56.12% |
| Estrogen receptor binding | + | 0.6970 | 69.70% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5143 | 51.43% |
| Glucocorticoid receptor binding | + | 0.5666 | 56.66% |
| Aromatase binding | + | 0.5901 | 59.01% |
| PPAR gamma | + | 0.5870 | 58.70% |
| Honey bee toxicity | - | 0.8855 | 88.55% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 98.73% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.95% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.26% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.70% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.59% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.60% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.05% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.93% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.91% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.89% | 93.56% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 84.63% | 95.71% |
| CHEMBL3194 | P02766 | Transthyretin | 83.39% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.34% | 83.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.93% | 89.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.42% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.08% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.10% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.86% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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