preussomerin EG3
| Internal ID | 649fa1ea-e666-48ef-8b98-e36417ce787d |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1S,11R,20R)-6-hydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H16O7/c1-25-16-9-13(24)10-3-2-4-14-18(10)21(16)27-15-6-5-11(22)17-12(23)7-8-20(26-14,28-21)19(15)17/h2-6,16,22H,7-9H2,1H3/t16-,20-,21-/m1/s1 |
| InChI Key | TVCMYNVBJFGZDU-MAODMQOUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H16O7 |
| Molecular Weight | 380.30 g/mol |
| Exact Mass | 380.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (1S,11R,20R)-6-Hydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione |
| (1S,11R,20R)-6-hydroxy-20-methoxy-2,12,21-trioxahexacyclo(9.9.1.11,13.13,7.011,23.017,22)tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione |
| RefChem:175988 |
| 1015248-95-9 |
| Preubetaomerin EG3 |
| CHEBI:203955 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8741 | 87.41% |
| Caco-2 | + | 0.5236 | 52.36% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8055 | 80.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8617 | 86.17% |
| OATP1B3 inhibitior | + | 0.9754 | 97.54% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7613 | 76.13% |
| P-glycoprotein inhibitior | - | 0.5565 | 55.65% |
| P-glycoprotein substrate | - | 0.7419 | 74.19% |
| CYP3A4 substrate | + | 0.6392 | 63.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8201 | 82.01% |
| CYP3A4 inhibition | - | 0.9182 | 91.82% |
| CYP2C9 inhibition | - | 0.8548 | 85.48% |
| CYP2C19 inhibition | - | 0.8079 | 80.79% |
| CYP2D6 inhibition | - | 0.8772 | 87.72% |
| CYP1A2 inhibition | + | 0.5494 | 54.94% |
| CYP2C8 inhibition | + | 0.5216 | 52.16% |
| CYP inhibitory promiscuity | - | 0.9369 | 93.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5170 | 51.70% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.7848 | 78.48% |
| Skin irritation | - | 0.6944 | 69.44% |
| Skin corrosion | - | 0.9269 | 92.69% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6479 | 64.79% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | - | 0.5778 | 57.78% |
| skin sensitisation | - | 0.9076 | 90.76% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7313 | 73.13% |
| Acute Oral Toxicity (c) | III | 0.5495 | 54.95% |
| Estrogen receptor binding | + | 0.8882 | 88.82% |
| Androgen receptor binding | + | 0.7422 | 74.22% |
| Thyroid receptor binding | - | 0.5445 | 54.45% |
| Glucocorticoid receptor binding | + | 0.7733 | 77.33% |
| Aromatase binding | + | 0.5605 | 56.05% |
| PPAR gamma | + | 0.8376 | 83.76% |
| Honey bee toxicity | - | 0.8518 | 85.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7747 | 77.47% |
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 | 98.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.09% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.29% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.33% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.59% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.47% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.21% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.77% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.33% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.85% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.05% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.87% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.72% | 98.03% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.40% | 99.35% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.28% | 97.79% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.74% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.38% | 93.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.38% | 98.75% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.06% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 24853975 |
| LOTUS | LTS0058819 |
| wikiData | Q77382308 |