Euplexide A
| Internal ID | 43e64b1b-32a1-4562-84dc-87b694403a57 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [3,4-diacetyloxy-5-hydroxy-6-[4-hydroxy-2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-methylphenoxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H48O11/c1-19(2)14-27(38)15-21(4)11-9-10-20(3)12-13-26-17-28(39)22(5)16-29(26)44-34-31(40)33(43-25(8)37)32(42-24(7)36)30(45-34)18-41-23(6)35/h11-12,14,16-17,27,30-34,38-40H,9-10,13,15,18H2,1-8H3/b20-12+,21-11+/t27-,30?,31?,32?,33?,34?/m1/s1 |
| InChI Key | HFBNVWQEORGUAR-XMXGIHAASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H48O11 |
| Molecular Weight | 632.70 g/mol |
| Exact Mass | 632.31966234 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| NSC712181 |
| NSC-712181 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9300 | 93.00% |
| Caco-2 | - | 0.8137 | 81.37% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.9056 | 90.56% |
| OATP2B1 inhibitior | + | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.8874 | 88.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7792 | 77.92% |
| BSEP inhibitior | + | 0.9888 | 98.88% |
| P-glycoprotein inhibitior | + | 0.8397 | 83.97% |
| P-glycoprotein substrate | - | 0.6380 | 63.80% |
| CYP3A4 substrate | + | 0.6712 | 67.12% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8644 | 86.44% |
| CYP3A4 inhibition | + | 0.5625 | 56.25% |
| CYP2C9 inhibition | - | 0.6492 | 64.92% |
| CYP2C19 inhibition | + | 0.6446 | 64.46% |
| CYP2D6 inhibition | - | 0.7880 | 78.80% |
| CYP1A2 inhibition | + | 0.8068 | 80.68% |
| CYP2C8 inhibition | + | 0.5957 | 59.57% |
| CYP inhibitory promiscuity | - | 0.7598 | 75.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.7459 | 74.59% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9205 | 92.05% |
| Skin irritation | - | 0.7656 | 76.56% |
| Skin corrosion | - | 0.9653 | 96.53% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3995 | 39.95% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6446 | 64.46% |
| skin sensitisation | - | 0.8050 | 80.50% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7559 | 75.59% |
| Acute Oral Toxicity (c) | III | 0.5007 | 50.07% |
| Estrogen receptor binding | + | 0.7896 | 78.96% |
| Androgen receptor binding | + | 0.5267 | 52.67% |
| Thyroid receptor binding | - | 0.5075 | 50.75% |
| Glucocorticoid receptor binding | + | 0.7722 | 77.22% |
| Aromatase binding | + | 0.6471 | 64.71% |
| PPAR gamma | + | 0.7067 | 70.67% |
| Honey bee toxicity | - | 0.7431 | 74.31% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 98.59% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.91% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.99% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.64% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.35% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.99% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.84% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.22% | 96.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.61% | 82.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.31% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.12% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.49% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.86% | 95.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.58% | 85.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.24% | 99.15% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.83% | 94.80% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.39% | 92.08% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.12% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5471617 |
| LOTUS | LTS0052711 |
| wikiData | Q105109626 |