1,3,5-Trihydroxy-2-methyl-4-(3-methylpentyl)anthracene-9,10-dione
| Internal ID | f30887fa-5b66-4344-ae5c-1e462511fa0f |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,3,5-trihydroxy-2-methyl-4-(3-methylpentyl)anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O5/c1-4-10(2)8-9-13-16-17(19(24)11(3)18(13)23)20(25)12-6-5-7-14(22)15(12)21(16)26/h5-7,10,22-24H,4,8-9H2,1-3H3 |
| InChI Key | AEKIVMGNSYCSFZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | + | 0.6606 | 66.06% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8207 | 82.07% |
| OATP2B1 inhibitior | - | 0.5678 | 56.78% |
| OATP1B1 inhibitior | + | 0.8033 | 80.33% |
| OATP1B3 inhibitior | + | 0.8551 | 85.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5971 | 59.71% |
| P-glycoprotein inhibitior | - | 0.7447 | 74.47% |
| P-glycoprotein substrate | - | 0.6657 | 66.57% |
| CYP3A4 substrate | + | 0.5254 | 52.54% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7902 | 79.02% |
| CYP3A4 inhibition | - | 0.5664 | 56.64% |
| CYP2C9 inhibition | - | 0.6654 | 66.54% |
| CYP2C19 inhibition | - | 0.7399 | 73.99% |
| CYP2D6 inhibition | - | 0.7975 | 79.75% |
| CYP1A2 inhibition | + | 0.7566 | 75.66% |
| CYP2C8 inhibition | - | 0.8219 | 82.19% |
| CYP inhibitory promiscuity | - | 0.5077 | 50.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.7016 | 70.16% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.4861 | 48.61% |
| Skin irritation | - | 0.7044 | 70.44% |
| Skin corrosion | - | 0.8066 | 80.66% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4408 | 44.08% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8090 | 80.90% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6159 | 61.59% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4683 | 46.83% |
| Acute Oral Toxicity (c) | III | 0.5990 | 59.90% |
| Estrogen receptor binding | + | 0.7597 | 75.97% |
| Androgen receptor binding | + | 0.6244 | 62.44% |
| Thyroid receptor binding | - | 0.5535 | 55.35% |
| Glucocorticoid receptor binding | + | 0.8531 | 85.31% |
| Aromatase binding | + | 0.6156 | 61.56% |
| PPAR gamma | + | 0.9079 | 90.79% |
| Honey bee toxicity | - | 0.9493 | 94.93% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 | 99.45% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.80% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.74% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.73% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.56% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.92% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.70% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.45% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.76% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.04% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.48% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.70% | 90.71% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 85.12% | 95.52% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.75% | 96.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.34% | 93.03% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.40% | 90.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.27% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.99% | 96.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.77% | 96.37% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 81.46% | 98.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.32% | 100.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.19% | 95.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.34% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75971599 |
| LOTUS | LTS0223306 |
| wikiData | Q103816046 |