(1'S)-6-O-methyl-7-chloroaverantin
| Internal ID | 60a671df-699e-4933-aec7-e03894642c5f |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-chloro-1,6,8-trihydroxy-7-[(1S)-1-hydroxyhexyl]-3-methoxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H21ClO7/c1-3-4-5-6-11(23)16-12(24)7-9-14(20(16)27)19(26)15-10(18(9)25)8-13(29-2)17(22)21(15)28/h7-8,11,23-24,27-28H,3-6H2,1-2H3/t11-/m0/s1 |
| InChI Key | KRLUFPHVSFXHOK-NSHDSACASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H21ClO7 |
| Molecular Weight | 420.80 g/mol |
| Exact Mass | 420.0975807 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEMBL2071279 |
| SCHEMBL23522413 |
| CHEBI:217474 |
| 2-chloro-1,6,8-trihydroxy-7-[(1S)-1-hydroxyhexyl]-3-methoxyanthracene-9,10-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.5079 | 50.79% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7486 | 74.86% |
| OATP2B1 inhibitior | - | 0.7072 | 70.72% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | + | 0.8785 | 87.85% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | - | 0.5110 | 51.10% |
| P-glycoprotein inhibitior | - | 0.6702 | 67.02% |
| P-glycoprotein substrate | - | 0.6095 | 60.95% |
| CYP3A4 substrate | + | 0.6211 | 62.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7645 | 76.45% |
| CYP3A4 inhibition | + | 0.5449 | 54.49% |
| CYP2C9 inhibition | - | 0.6733 | 67.33% |
| CYP2C19 inhibition | - | 0.7558 | 75.58% |
| CYP2D6 inhibition | - | 0.7969 | 79.69% |
| CYP1A2 inhibition | + | 0.5647 | 56.47% |
| CYP2C8 inhibition | + | 0.4905 | 49.05% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7761 | 77.61% |
| Carcinogenicity (trinary) | Non-required | 0.6770 | 67.70% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.7795 | 77.95% |
| Skin irritation | - | 0.7137 | 71.37% |
| Skin corrosion | - | 0.8843 | 88.43% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5418 | 54.18% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8541 | 85.41% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5900 | 59.00% |
| Acute Oral Toxicity (c) | III | 0.4384 | 43.84% |
| Estrogen receptor binding | + | 0.7987 | 79.87% |
| Androgen receptor binding | + | 0.6129 | 61.29% |
| Thyroid receptor binding | + | 0.5901 | 59.01% |
| Glucocorticoid receptor binding | + | 0.8412 | 84.12% |
| Aromatase binding | + | 0.6223 | 62.23% |
| PPAR gamma | + | 0.8159 | 81.59% |
| Honey bee toxicity | - | 0.9277 | 92.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5553 | 55.53% |
| 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 | 98.93% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.09% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.10% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.98% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.46% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.05% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.57% | 96.90% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.29% | 98.75% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.77% | 95.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.71% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.81% | 86.92% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.43% | 91.81% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.93% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.61% | 93.18% |
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 | 60199737 |
| LOTUS | LTS0047509 |
| wikiData | Q105145110 |