1,2-Epoxygedunin
| Internal ID | cfda9e84-4086-477d-9097-4faf819214f4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,4S,7S,8S,11R,12R,13R,15R,18R,20R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,16-dioxo-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosan-20-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(=O)C3C(C2(C4C1(C56C(O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C)C)O3)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)([C@@H]7[C@@H](O7)C(=O)C2(C)C)C |
| InChI | InChI=1S/C28H34O8/c1-13(29)33-17-11-16-24(2,3)19(30)18-21(34-18)26(16,5)15-7-9-25(4)20(14-8-10-32-12-14)35-23(31)22-28(25,36-22)27(15,17)6/h8,10,12,15-18,20-22H,7,9,11H2,1-6H3/t15-,16+,17-,18+,20+,21+,22-,25+,26-,27+,28-/m1/s1 |
| InChI Key | AZGNIKZHFDJEPU-KZMMSGJGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H34O8 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL504580 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | - | 0.6506 | 65.06% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7333 | 73.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4164 | 41.64% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6836 | 68.36% |
| P-glycoprotein inhibitior | + | 0.7329 | 73.29% |
| P-glycoprotein substrate | - | 0.5471 | 54.71% |
| CYP3A4 substrate | + | 0.7063 | 70.63% |
| CYP2C9 substrate | - | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.8364 | 83.64% |
| CYP3A4 inhibition | + | 0.7625 | 76.25% |
| CYP2C9 inhibition | - | 0.8029 | 80.29% |
| CYP2C19 inhibition | - | 0.7428 | 74.28% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.8124 | 81.24% |
| CYP2C8 inhibition | + | 0.6795 | 67.95% |
| CYP inhibitory promiscuity | - | 0.9043 | 90.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5627 | 56.27% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8453 | 84.53% |
| Skin irritation | - | 0.7139 | 71.39% |
| Skin corrosion | - | 0.8375 | 83.75% |
| Ames mutagenesis | - | 0.6319 | 63.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8024 | 80.24% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8282 | 82.82% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6995 | 69.95% |
| Acute Oral Toxicity (c) | III | 0.4174 | 41.74% |
| Estrogen receptor binding | + | 0.8783 | 87.83% |
| Androgen receptor binding | + | 0.7559 | 75.59% |
| Thyroid receptor binding | + | 0.7168 | 71.68% |
| Glucocorticoid receptor binding | + | 0.8309 | 83.09% |
| Aromatase binding | + | 0.7842 | 78.42% |
| PPAR gamma | + | 0.7845 | 78.45% |
| Honey bee toxicity | - | 0.8062 | 80.62% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 97.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.74% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.49% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.61% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.91% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.68% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.63% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.80% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.51% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.79% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.74% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.27% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.16% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 81.77% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.83% | 100.00% |
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 | 44566660 |
| LOTUS | LTS0181094 |
| wikiData | Q104921661 |