(3S)-3,9-dihydroxy-8-methoxy-3-methyl-2,4-dihydroanthracen-1-one
| Internal ID | 8e3d0626-61fd-475c-bb29-a0513c8a6b64 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (3S)-3,9-dihydroxy-8-methoxy-3-methyl-2,4-dihydroanthracen-1-one |
| SMILES (Canonical) | CC1(CC2=C(C(=O)C1)C(=C3C(=C2)C=CC=C3OC)O)O |
| SMILES (Isomeric) | C[C@@]1(CC2=C(C(=O)C1)C(=C3C(=C2)C=CC=C3OC)O)O |
| InChI | InChI=1S/C16H16O4/c1-16(19)7-10-6-9-4-3-5-12(20-2)14(9)15(18)13(10)11(17)8-16/h3-6,18-19H,7-8H2,1-2H3/t16-/m0/s1 |
| InChI Key | LVSOUEJUPADCBE-INIZCTEOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O4 |
| Molecular Weight | 272.29 g/mol |
| Exact Mass | 272.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.8750 | 87.50% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7977 | 79.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6716 | 67.16% |
| P-glycoprotein inhibitior | - | 0.9173 | 91.73% |
| P-glycoprotein substrate | - | 0.7874 | 78.74% |
| CYP3A4 substrate | + | 0.5999 | 59.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7969 | 79.69% |
| CYP3A4 inhibition | - | 0.6601 | 66.01% |
| CYP2C9 inhibition | - | 0.8106 | 81.06% |
| CYP2C19 inhibition | - | 0.6044 | 60.44% |
| CYP2D6 inhibition | - | 0.7684 | 76.84% |
| CYP1A2 inhibition | + | 0.7793 | 77.93% |
| CYP2C8 inhibition | - | 0.6576 | 65.76% |
| CYP inhibitory promiscuity | - | 0.8301 | 83.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8324 | 83.24% |
| Carcinogenicity (trinary) | Non-required | 0.5224 | 52.24% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.5330 | 53.30% |
| Skin irritation | - | 0.7161 | 71.61% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5987 | 59.87% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5324 | 53.24% |
| skin sensitisation | - | 0.9053 | 90.53% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6939 | 69.39% |
| Acute Oral Toxicity (c) | III | 0.6262 | 62.62% |
| Estrogen receptor binding | + | 0.7459 | 74.59% |
| Androgen receptor binding | + | 0.5502 | 55.02% |
| Thyroid receptor binding | - | 0.5342 | 53.42% |
| Glucocorticoid receptor binding | + | 0.7793 | 77.93% |
| Aromatase binding | + | 0.6907 | 69.07% |
| PPAR gamma | + | 0.8415 | 84.15% |
| Honey bee toxicity | - | 0.8965 | 89.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9642 | 96.42% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.25% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.73% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.25% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.10% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.97% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.87% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.22% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.11% | 94.75% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 87.50% | 94.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.03% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.16% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.94% | 96.67% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.46% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.12% | 90.20% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.01% | 96.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.99% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.88% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.37% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.20% | 95.89% |
| PubChem | 163010273 |
| LOTUS | LTS0224811 |
| wikiData | Q105158031 |