[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(5-acetylfuran-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
| Internal ID | 72fd6123-17be-4302-bfc2-50b775d06b25 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(5-acetylfuran-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36O8/c1-15(31)18-12-17(14-35-18)23-28(6)11-8-19-27(5)10-9-21(33)26(3,4)20(27)13-22(36-16(2)32)29(19,7)30(28)24(38-30)25(34)37-23/h9-10,12,14,19-20,22-24H,8,11,13H2,1-7H3/t19-,20+,22-,23+,24-,27-,28+,29+,30-/m1/s1 |
| InChI Key | ISWPEACHBAMEGH-LZFYJYPSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H36O8 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEMBL450873 |
![2D Structure of [(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(5-acetylfuran-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/23-acetylgedunin.jpg "2D Structure of [(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(5-acetylfuran-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | - | 0.7092 | 70.92% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7303 | 73.03% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.7427 | 74.27% |
| OATP1B3 inhibitior | - | 0.5699 | 56.99% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9657 | 96.57% |
| P-glycoprotein inhibitior | + | 0.8635 | 86.35% |
| P-glycoprotein substrate | - | 0.5240 | 52.40% |
| CYP3A4 substrate | + | 0.7186 | 71.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | + | 0.7960 | 79.60% |
| CYP2C9 inhibition | - | 0.8310 | 83.10% |
| CYP2C19 inhibition | - | 0.7598 | 75.98% |
| CYP2D6 inhibition | - | 0.9256 | 92.56% |
| CYP1A2 inhibition | - | 0.8083 | 80.83% |
| CYP2C8 inhibition | + | 0.6526 | 65.26% |
| CYP inhibitory promiscuity | - | 0.8411 | 84.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5008 | 50.08% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8853 | 88.53% |
| Skin irritation | - | 0.6925 | 69.25% |
| Skin corrosion | - | 0.8594 | 85.94% |
| Ames mutagenesis | - | 0.6819 | 68.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8498 | 84.98% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7954 | 79.54% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7295 | 72.95% |
| Acute Oral Toxicity (c) | III | 0.3657 | 36.57% |
| Estrogen receptor binding | + | 0.8570 | 85.70% |
| Androgen receptor binding | + | 0.7622 | 76.22% |
| Thyroid receptor binding | + | 0.7264 | 72.64% |
| Glucocorticoid receptor binding | + | 0.8450 | 84.50% |
| Aromatase binding | + | 0.7720 | 77.20% |
| PPAR gamma | + | 0.7104 | 71.04% |
| Honey bee toxicity | - | 0.7601 | 76.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 96.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.60% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.30% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.04% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.85% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.83% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.21% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.87% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.53% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.75% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.64% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.62% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.80% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.74% | 95.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.42% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.41% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.95% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.27% | 95.56% |
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 | 10720857 |
| LOTUS | LTS0240498 |
| wikiData | Q105119848 |