(3S)-3,5,7-Trihydroxy-9-methyl-3,4-dihydroanthracen-1(2H)-one
| Internal ID | 8225947d-75c5-42df-9918-30753b2c1f48 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (3S)-3,5,7-trihydroxy-9-methyl-3,4-dihydro-2H-anthracen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O4/c1-7-11-4-10(17)5-13(18)12(11)3-8-2-9(16)6-14(19)15(7)8/h3-5,9,16-18H,2,6H2,1H3/t9-/m0/s1 |
| InChI Key | ZKFBXHXSNWPOEE-VIFPVBQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H14O4 |
| Molecular Weight | 258.27 g/mol |
| Exact Mass | 258.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (3S)-3,5,7-Trihydroxy-9-methyl-3,4-dihydroanthracen-1(2H)-one |
| DTXSID90773079 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.7716 | 77.16% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7327 | 73.27% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.9046 | 90.46% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6350 | 63.50% |
| P-glycoprotein inhibitior | - | 0.9524 | 95.24% |
| P-glycoprotein substrate | - | 0.7903 | 79.03% |
| CYP3A4 substrate | + | 0.5315 | 53.15% |
| CYP2C9 substrate | - | 0.5743 | 57.43% |
| CYP2D6 substrate | - | 0.7658 | 76.58% |
| CYP3A4 inhibition | + | 0.6629 | 66.29% |
| CYP2C9 inhibition | - | 0.6030 | 60.30% |
| CYP2C19 inhibition | - | 0.6360 | 63.60% |
| CYP2D6 inhibition | - | 0.8341 | 83.41% |
| CYP1A2 inhibition | + | 0.8357 | 83.57% |
| CYP2C8 inhibition | - | 0.8522 | 85.22% |
| CYP inhibitory promiscuity | - | 0.6807 | 68.07% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.8122 | 81.22% |
| Carcinogenicity (trinary) | Non-required | 0.6253 | 62.53% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | + | 0.8811 | 88.11% |
| Skin irritation | - | 0.5275 | 52.75% |
| Skin corrosion | - | 0.9054 | 90.54% |
| Ames mutagenesis | + | 0.5646 | 56.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7167 | 71.67% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7214 | 72.14% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5947 | 59.47% |
| Acute Oral Toxicity (c) | III | 0.7830 | 78.30% |
| Estrogen receptor binding | + | 0.6464 | 64.64% |
| Androgen receptor binding | + | 0.5598 | 55.98% |
| Thyroid receptor binding | - | 0.6002 | 60.02% |
| Glucocorticoid receptor binding | + | 0.5731 | 57.31% |
| Aromatase binding | - | 0.5730 | 57.30% |
| PPAR gamma | + | 0.7205 | 72.05% |
| Honey bee toxicity | - | 0.8855 | 88.55% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9401 | 94.01% |
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 | 97.68% | 91.11% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 95.62% | 92.68% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.04% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.81% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.14% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.08% | 96.12% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.70% | 95.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.21% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.32% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.86% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.20% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.12% | 100.00% |
| PubChem | 71347130 |
| LOTUS | LTS0223661 |
| wikiData | Q82733693 |