6,8,1'-Tri-o-methylaverantin
| Internal ID | 50c60659-ef84-4ea9-b531-aabc64bf9b74 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,3-dihydroxy-6,8-dimethoxy-2-(1-methoxyhexyl)anthracene-9,10-dione |
| SMILES (Canonical) | CCCCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3OC)OC)O)OC |
| SMILES (Isomeric) | CCCCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3OC)OC)O)OC |
| InChI | InChI=1S/C23H26O7/c1-5-6-7-8-16(29-3)20-15(24)11-14-19(23(20)27)22(26)18-13(21(14)25)9-12(28-2)10-17(18)30-4/h9-11,16,24,27H,5-8H2,1-4H3 |
| InChI Key | FRGXUZKVGGIONY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H26O7 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| SCHEMBL23199000 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9733 | 97.33% |
| Caco-2 | + | 0.6966 | 69.66% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8065 | 80.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.8423 | 84.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5829 | 58.29% |
| P-glycoprotein inhibitior | + | 0.6962 | 69.62% |
| P-glycoprotein substrate | - | 0.5916 | 59.16% |
| CYP3A4 substrate | + | 0.5768 | 57.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7653 | 76.53% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7039 | 70.39% |
| CYP2C19 inhibition | - | 0.6811 | 68.11% |
| CYP2D6 inhibition | - | 0.7670 | 76.70% |
| CYP1A2 inhibition | + | 0.7521 | 75.21% |
| CYP2C8 inhibition | + | 0.4584 | 45.84% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8711 | 87.11% |
| Carcinogenicity (trinary) | Non-required | 0.7229 | 72.29% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8055 | 80.55% |
| Skin irritation | - | 0.7779 | 77.79% |
| Skin corrosion | - | 0.8985 | 89.85% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5069 | 50.69% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8951 | 89.51% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7244 | 72.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6166 | 61.66% |
| Acute Oral Toxicity (c) | III | 0.5449 | 54.49% |
| Estrogen receptor binding | + | 0.7450 | 74.50% |
| Androgen receptor binding | + | 0.6535 | 65.35% |
| Thyroid receptor binding | + | 0.5262 | 52.62% |
| Glucocorticoid receptor binding | + | 0.8485 | 84.85% |
| Aromatase binding | + | 0.6141 | 61.41% |
| PPAR gamma | + | 0.6931 | 69.31% |
| Honey bee toxicity | - | 0.9306 | 93.06% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6295 | 62.95% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 98.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.75% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.15% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.90% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.52% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.60% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.54% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.40% | 86.33% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.97% | 92.68% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.92% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.75% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.02% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.87% | 93.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.26% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.12% | 92.08% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.15% | 92.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586320 |
| LOTUS | LTS0178013 |
| wikiData | Q77504019 |