EmycineC
| Internal ID | be886bca-c41d-45d3-92c4-9b0416e80d87 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (3S)-8-hydroxy-3-methyl-3,4,5,6-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-4,9,20H,5-8H2,1H3/t9-/m0/s1 |
| InChI Key | AZMGJNKEBCESNI-VIFPVBQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H16O4 |
| Molecular Weight | 308.30 g/mol |
| Exact Mass | 308.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (3S)-8-hydroxy-3-methyl-3,4,5,6-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione |
| (3S)-8-hydroxy-3-methyl-3,4,5,6-tetrahydro-2H-benzo(a)anthracene-1,7,12-trione |
| RefChem:136732 |
| CHEBI:199027 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.6467 | 64.67% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7966 | 79.66% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.9219 | 92.19% |
| OATP1B3 inhibitior | + | 0.9587 | 95.87% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6147 | 61.47% |
| P-glycoprotein inhibitior | - | 0.8573 | 85.73% |
| P-glycoprotein substrate | - | 0.7355 | 73.55% |
| CYP3A4 substrate | + | 0.5585 | 55.85% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8467 | 84.67% |
| CYP3A4 inhibition | - | 0.5321 | 53.21% |
| CYP2C9 inhibition | - | 0.6459 | 64.59% |
| CYP2C19 inhibition | - | 0.6956 | 69.56% |
| CYP2D6 inhibition | - | 0.8782 | 87.82% |
| CYP1A2 inhibition | + | 0.8541 | 85.41% |
| CYP2C8 inhibition | - | 0.8260 | 82.60% |
| CYP inhibitory promiscuity | - | 0.7083 | 70.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8754 | 87.54% |
| Carcinogenicity (trinary) | Non-required | 0.5424 | 54.24% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.6509 | 65.09% |
| Skin irritation | - | 0.6402 | 64.02% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7054 | 70.54% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6917 | 69.17% |
| skin sensitisation | - | 0.6837 | 68.37% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7614 | 76.14% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6049 | 60.49% |
| Acute Oral Toxicity (c) | III | 0.4920 | 49.20% |
| Estrogen receptor binding | - | 0.4758 | 47.58% |
| Androgen receptor binding | + | 0.6008 | 60.08% |
| Thyroid receptor binding | - | 0.7725 | 77.25% |
| Glucocorticoid receptor binding | + | 0.6714 | 67.14% |
| Aromatase binding | - | 0.6955 | 69.55% |
| PPAR gamma | + | 0.8844 | 88.44% |
| Honey bee toxicity | - | 0.9018 | 90.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 98.35% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.60% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.27% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.16% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.28% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.90% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.96% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.50% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.72% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.04% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.87% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.77% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.18% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.13% | 86.33% |
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 | 139583579 |
| LOTUS | LTS0016205 |
| wikiData | Q75064105 |