Tetrahydrogedunin
| Internal ID | 4e946554-e1d7-4b28-8096-cbf56872a17d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,4S,7S,8S,11R,12R,17R,19R)-1,8,12,16,16-pentamethyl-5,15-dioxo-7-(oxolan-3-yl)-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/C28H38O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8,10,16-18,20-22H,7,9,11-14H2,1-6H3/t16?,17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1 |
| InChI Key | KHHFSAIOMGMXFG-SFLDSBRCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| ((1S,2R,4S,7S,8S,11R,12R,17R,19R)-1,8,12,16,16-pentamethyl-5,15-dioxo-7-(oxolan-3-yl)-3,6-dioxapentacyclo(9.8.0.02,4.02,8.012,17)nonadec-13-en-19-yl) acetate |
| [(1S,2R,4S,7S,8S,11R,12R,17R,19R)-1,8,12,16,16-pentamethyl-5,15-dioxo-7-(oxolan-3-yl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate |
| RefChem:188676 |
| CHEMBL464102 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9704 | 97.04% |
| Caco-2 | - | 0.6540 | 65.40% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7559 | 75.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7528 | 75.28% |
| OATP1B3 inhibitior | + | 0.8523 | 85.23% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8489 | 84.89% |
| P-glycoprotein inhibitior | + | 0.8105 | 81.05% |
| P-glycoprotein substrate | + | 0.5520 | 55.20% |
| CYP3A4 substrate | + | 0.7127 | 71.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.6378 | 63.78% |
| CYP2C9 inhibition | - | 0.8472 | 84.72% |
| CYP2C19 inhibition | - | 0.8215 | 82.15% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.8739 | 87.39% |
| CYP2C8 inhibition | + | 0.5703 | 57.03% |
| CYP inhibitory promiscuity | - | 0.9349 | 93.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5650 | 56.50% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9208 | 92.08% |
| Skin irritation | - | 0.7363 | 73.63% |
| Skin corrosion | - | 0.9169 | 91.69% |
| Ames mutagenesis | - | 0.6519 | 65.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6478 | 64.78% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6286 | 62.86% |
| skin sensitisation | - | 0.8104 | 81.04% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6190 | 61.90% |
| Acute Oral Toxicity (c) | I | 0.3569 | 35.69% |
| Estrogen receptor binding | + | 0.8714 | 87.14% |
| Androgen receptor binding | + | 0.7451 | 74.51% |
| Thyroid receptor binding | + | 0.6619 | 66.19% |
| Glucocorticoid receptor binding | + | 0.8265 | 82.65% |
| Aromatase binding | + | 0.7965 | 79.65% |
| PPAR gamma | + | 0.7315 | 73.15% |
| Honey bee toxicity | - | 0.7779 | 77.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 95.50% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.47% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.73% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.73% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.54% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.02% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.74% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.74% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.50% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.29% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.11% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.56% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.53% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.31% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.54% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.00% | 92.94% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.56% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.44% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.05% | 94.23% |
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 | 10743548 |
| LOTUS | LTS0110771 |
| wikiData | Q105141154 |