21-Acetylgedunin
| Internal ID | c4a1d470-4923-4c48-8440-3eea1de34745 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(2-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) | CC(=O)C1=C(C=CO1)C2C3(CCC4C5(C=CC(=O)C(C5CC(C4(C36C(O6)C(=O)O2)C)OC(=O)C)(C)C)C)C |
| SMILES (Isomeric) | CC(=O)C1=C(C=CO1)[C@H]2[C@@]3(CC[C@@H]4[C@]5(C=CC(=O)C([C@@H]5C[C@H]([C@]4([C@@]36[C@H](O6)C(=O)O2)C)OC(=O)C)(C)C)C)C |
| InChI | InChI=1S/C30H36O8/c1-15(31)22-17(10-13-35-22)23-28(6)12-8-18-27(5)11-9-20(33)26(3,4)19(27)14-21(36-16(2)32)29(18,7)30(28)24(38-30)25(34)37-23/h9-11,13,18-19,21,23-24H,8,12,14H2,1-7H3/t18-,19+,21-,23+,24-,27-,28+,29+,30-/m1/s1 |
| InChI Key | DWKWCVXACCMPGW-KCOSXCBVSA-N |
| Popularity | 1 reference 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 |
| CHEMBL451271 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.6931 | 69.31% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7565 | 75.65% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.7692 | 76.92% |
| OATP1B3 inhibitior | - | 0.4740 | 47.40% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9652 | 96.52% |
| P-glycoprotein inhibitior | + | 0.8715 | 87.15% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7209 | 72.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8865 | 88.65% |
| CYP3A4 inhibition | + | 0.6725 | 67.25% |
| CYP2C9 inhibition | - | 0.7790 | 77.90% |
| CYP2C19 inhibition | - | 0.7121 | 71.21% |
| CYP2D6 inhibition | - | 0.9176 | 91.76% |
| CYP1A2 inhibition | - | 0.7738 | 77.38% |
| CYP2C8 inhibition | + | 0.6543 | 65.43% |
| CYP inhibitory promiscuity | - | 0.8041 | 80.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5215 | 52.15% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8775 | 87.75% |
| Skin irritation | - | 0.7178 | 71.78% |
| Skin corrosion | - | 0.8807 | 88.07% |
| Ames mutagenesis | - | 0.6719 | 67.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8258 | 82.58% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6842 | 68.42% |
| skin sensitisation | - | 0.7908 | 79.08% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4737 | 47.37% |
| Acute Oral Toxicity (c) | III | 0.3505 | 35.05% |
| Estrogen receptor binding | + | 0.8535 | 85.35% |
| Androgen receptor binding | + | 0.7543 | 75.43% |
| Thyroid receptor binding | + | 0.7020 | 70.20% |
| Glucocorticoid receptor binding | + | 0.8505 | 85.05% |
| Aromatase binding | + | 0.7736 | 77.36% |
| PPAR gamma | + | 0.7553 | 75.53% |
| Honey bee toxicity | - | 0.7690 | 76.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 97.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.36% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.90% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.61% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.23% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.14% | 97.28% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.90% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.87% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.34% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.85% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.52% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.46% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.89% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.85% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.68% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 81.75% | 97.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.83% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.23% | 94.00% |
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 | 10506255 |
| LOTUS | LTS0139865 |
| wikiData | Q104990590 |