Eucalmaidin C
| Internal ID | d1469349-ff09-4c83-b71d-9f3170812b39 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3,5-dimethoxy-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/C25H34O12/c1-25(2,32)14-7-5-12(6-8-14)23(31)35-11-17-18(26)19(27)20(28)24(36-17)37-21-15(33-3)9-13(22(29)30)10-16(21)34-4/h5,9-10,14,17-20,24,26-28,32H,6-8,11H2,1-4H3,(H,29,30)/t14-,17+,18+,19-,20+,24-/m0/s1 |
| InChI Key | LVNALXGIGSGQFA-TWASCSGLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H34O12 |
| Molecular Weight | 526.50 g/mol |
| Exact Mass | 526.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.63 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| CHEMBL1077863 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7572 | 75.72% |
| Caco-2 | - | 0.8338 | 83.38% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8689 | 86.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8868 | 88.68% |
| OATP1B3 inhibitior | + | 0.8477 | 84.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5139 | 51.39% |
| P-glycoprotein inhibitior | - | 0.4309 | 43.09% |
| P-glycoprotein substrate | - | 0.7309 | 73.09% |
| CYP3A4 substrate | + | 0.6244 | 62.44% |
| CYP2C9 substrate | - | 0.5860 | 58.60% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.8731 | 87.31% |
| CYP2C9 inhibition | - | 0.5786 | 57.86% |
| CYP2C19 inhibition | - | 0.5426 | 54.26% |
| CYP2D6 inhibition | - | 0.8769 | 87.69% |
| CYP1A2 inhibition | + | 0.5648 | 56.48% |
| CYP2C8 inhibition | + | 0.7435 | 74.35% |
| CYP inhibitory promiscuity | - | 0.8453 | 84.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7520 | 75.20% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | - | 0.7845 | 78.45% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5926 | 59.26% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6552 | 65.52% |
| skin sensitisation | - | 0.8237 | 82.37% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9361 | 93.61% |
| Acute Oral Toxicity (c) | III | 0.5178 | 51.78% |
| Estrogen receptor binding | + | 0.7756 | 77.56% |
| Androgen receptor binding | - | 0.5561 | 55.61% |
| Thyroid receptor binding | + | 0.5791 | 57.91% |
| Glucocorticoid receptor binding | + | 0.7421 | 74.21% |
| Aromatase binding | + | 0.5867 | 58.67% |
| PPAR gamma | + | 0.6510 | 65.10% |
| Honey bee toxicity | - | 0.8607 | 86.07% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 | 96.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.23% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.29% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.02% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.68% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.65% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.54% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.24% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.20% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.79% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.69% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.15% | 92.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.03% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 81.98% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.96% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.88% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.77% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.75% | 97.14% |
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