beta-DIHYDROGEDUNOL
| Internal ID | 382f273f-168f-4243-ae65-3ba2e9ad479b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,2R,4S,7S,8S,11R,12S,15S,17R,19R)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-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/h9,12,14,17-22,30H,7-8,10-11,13H2,1-6H3/t17-,18+,19+,20-,21+,22-,25-,26+,27+,28-/m1/s1 |
| InChI Key | IVHWWYNBMIROCV-LMTLKJQUSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 98.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (1S,3aS,4aR,4bS,5R,6aR,8S,10aS,10bR,12aS)-1-(Furan-3-yl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxohexadecahydronaphtho[2,1-f]oxireno[2,3-d]isochromen-5-yl acetate |
| CHEMBL464958 |
| DTXSID701099528 |
| BDBM50442866 |
| 10314-89-3 |
| (1S,3aS,4aR,4bS,5R,6aR,8S,10aS,10bR,12aS)-5-(Acetyloxy)-1-(3-furanyl)tetradecahydro-8-hydroxy-4b,7,7,10a,12a-pentamethyloxireno[c]phenanthro[1,2-d]pyran-3(3aH)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | - | 0.6615 | 66.15% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7769 | 77.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.7738 | 77.38% |
| OATP1B3 inhibitior | - | 0.6299 | 62.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7858 | 78.58% |
| BSEP inhibitior | + | 0.8244 | 82.44% |
| P-glycoprotein inhibitior | + | 0.6923 | 69.23% |
| P-glycoprotein substrate | - | 0.6561 | 65.61% |
| CYP3A4 substrate | + | 0.7158 | 71.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8241 | 82.41% |
| CYP3A4 inhibition | + | 0.7959 | 79.59% |
| CYP2C9 inhibition | - | 0.7209 | 72.09% |
| CYP2C19 inhibition | - | 0.7353 | 73.53% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.8040 | 80.40% |
| CYP2C8 inhibition | + | 0.5804 | 58.04% |
| CYP inhibitory promiscuity | - | 0.9565 | 95.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5670 | 56.70% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8941 | 89.41% |
| Skin irritation | - | 0.6619 | 66.19% |
| Skin corrosion | - | 0.9010 | 90.10% |
| Ames mutagenesis | - | 0.6919 | 69.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8771 | 87.71% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5572 | 55.72% |
| skin sensitisation | - | 0.8721 | 87.21% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6281 | 62.81% |
| Acute Oral Toxicity (c) | I | 0.4596 | 45.96% |
| Estrogen receptor binding | + | 0.8352 | 83.52% |
| Androgen receptor binding | + | 0.7656 | 76.56% |
| Thyroid receptor binding | + | 0.6021 | 60.21% |
| Glucocorticoid receptor binding | + | 0.8028 | 80.28% |
| Aromatase binding | + | 0.8154 | 81.54% |
| PPAR gamma | + | 0.6983 | 69.83% |
| Honey bee toxicity | - | 0.7708 | 77.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 | 96.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.79% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.66% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.82% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.52% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.87% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.40% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.44% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.56% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.84% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.77% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.71% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.56% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.48% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.10% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.00% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 40469671 |
| LOTUS | LTS0268558 |
| wikiData | Q105121065 |