12,16-Dideoxyaegyptinone B
| Internal ID | 432bee2d-240d-4acd-a78e-6778fc749223 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 8,8,10-trimethyl-2-propan-2-yl-6,7-dihydro-5H-anthracene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O2/c1-11(2)14-10-17(21)18-12(3)13-7-6-8-20(4,5)16(13)9-15(18)19(14)22/h9-11H,6-8H2,1-5H3 |
| InChI Key | QGERPNKJWPTKBD-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H24O2 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| RefChem:908038 |
| 8,8,10-trimethyl-2-propan-2-yl-6,7-dihydro-5H-anthracene-1,4-dione |
| CHEMBL1171496 |
| 12,16-DIDEOXY AEGYPTINONE B |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9107 | 91.07% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7463 | 74.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8977 | 89.77% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6636 | 66.36% |
| P-glycoprotein inhibitior | - | 0.7692 | 76.92% |
| P-glycoprotein substrate | - | 0.8641 | 86.41% |
| CYP3A4 substrate | + | 0.5678 | 56.78% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.8339 | 83.39% |
| CYP2C9 inhibition | + | 0.6382 | 63.82% |
| CYP2C19 inhibition | + | 0.8694 | 86.94% |
| CYP2D6 inhibition | - | 0.8103 | 81.03% |
| CYP1A2 inhibition | + | 0.6513 | 65.13% |
| CYP2C8 inhibition | - | 0.8555 | 85.55% |
| CYP inhibitory promiscuity | + | 0.5708 | 57.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5454 | 54.54% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.8520 | 85.20% |
| Skin irritation | - | 0.5530 | 55.30% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7245 | 72.45% |
| Micronuclear | - | 0.9241 | 92.41% |
| Hepatotoxicity | + | 0.6219 | 62.19% |
| skin sensitisation | + | 0.7266 | 72.66% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7220 | 72.20% |
| Acute Oral Toxicity (c) | III | 0.6280 | 62.80% |
| Estrogen receptor binding | - | 0.5871 | 58.71% |
| Androgen receptor binding | - | 0.6379 | 63.79% |
| Thyroid receptor binding | + | 0.5737 | 57.37% |
| Glucocorticoid receptor binding | - | 0.5115 | 51.15% |
| Aromatase binding | - | 0.5599 | 55.99% |
| PPAR gamma | + | 0.7410 | 74.10% |
| Honey bee toxicity | - | 0.8928 | 89.28% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.65% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.51% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.59% | 93.40% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 93.07% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.66% | 96.77% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 91.31% | 97.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.14% | 89.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.83% | 96.09% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 90.62% | 95.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.95% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.68% | 90.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.45% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.90% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.97% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.05% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.91% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.19% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.71% | 90.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.47% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.31% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 49798940 |
| LOTUS | LTS0141280 |
| wikiData | Q105219986 |