Eleutherobin aglycon
| Internal ID | 82f1beef-2152-4e50-8f77-e5ae38568499 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,2S,4R,8R,9S,10Z,12R)-11-(hydroxymethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate |
| SMILES (Canonical) | CC1=CCC(C2C1CC(C3(C=CC(O3)(C(=C2)CO)OC)C)OC(=O)C=CC4=CN(C=N4)C)C(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]([C@@H]/2[C@H]1C[C@@H]([C@@]3(C=C[C@@](O3)(/C(=C2)/CO)OC)C)OC(=O)/C=C/C4=CN(C=N4)C)C(C)C |
| InChI | InChI=1S/C28H38N2O5/c1-18(2)22-9-7-19(3)23-14-25(34-26(32)10-8-21-15-30(5)17-29-21)27(4)11-12-28(33-6,35-27)20(16-31)13-24(22)23/h7-8,10-13,15,17-18,22-25,31H,9,14,16H2,1-6H3/b10-8+,20-13-/t22-,23+,24-,25+,27+,28-/m1/s1 |
| InChI Key | KRKBJGWABZAQHV-MMFKBRBESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38N2O5 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.27807232 g/mol |
| Topological Polar Surface Area (TPSA) | 82.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEMBL459914 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9536 | 95.36% |
| Caco-2 | - | 0.6668 | 66.68% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4117 | 41.17% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8545 | 85.45% |
| OATP1B3 inhibitior | + | 0.9124 | 91.24% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9894 | 98.94% |
| P-glycoprotein inhibitior | + | 0.8345 | 83.45% |
| P-glycoprotein substrate | + | 0.6463 | 64.63% |
| CYP3A4 substrate | + | 0.7036 | 70.36% |
| CYP2C9 substrate | - | 0.8033 | 80.33% |
| CYP2D6 substrate | - | 0.8938 | 89.38% |
| CYP3A4 inhibition | - | 0.5821 | 58.21% |
| CYP2C9 inhibition | - | 0.7802 | 78.02% |
| CYP2C19 inhibition | - | 0.7283 | 72.83% |
| CYP2D6 inhibition | - | 0.8739 | 87.39% |
| CYP1A2 inhibition | - | 0.6486 | 64.86% |
| CYP2C8 inhibition | + | 0.6821 | 68.21% |
| CYP inhibitory promiscuity | - | 0.6024 | 60.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4800 | 48.00% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9637 | 96.37% |
| Skin irritation | - | 0.7684 | 76.84% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8140 | 81.40% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5098 | 50.98% |
| skin sensitisation | - | 0.8324 | 83.24% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7974 | 79.74% |
| Acute Oral Toxicity (c) | III | 0.6205 | 62.05% |
| Estrogen receptor binding | + | 0.7766 | 77.66% |
| Androgen receptor binding | + | 0.6639 | 66.39% |
| Thyroid receptor binding | + | 0.7093 | 70.93% |
| Glucocorticoid receptor binding | + | 0.8009 | 80.09% |
| Aromatase binding | + | 0.5974 | 59.74% |
| PPAR gamma | + | 0.7169 | 71.69% |
| Honey bee toxicity | - | 0.7605 | 76.05% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7551 | 75.51% |
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 | 99.08% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.20% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.64% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.46% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.89% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.66% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.59% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.55% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.86% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.14% | 96.77% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.74% | 93.99% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.62% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.29% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.08% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.81% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.47% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.29% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.32% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.25% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.31% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.06% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.66% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.02% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10254683 |
| LOTUS | LTS0145689 |
| wikiData | Q105145059 |