2H-coronen-1-one
| Internal ID | b8ce99d6-36e7-4573-84a6-6285790e1ba2 |
| Taxonomy | Benzenoids > Pyrenes > Benzopyrenes |
| IUPAC Name | 2H-coronen-1-one |
| SMILES (Canonical) | C1C2=C3C4=C(C=C2)C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C1=O)C=C7 |
| SMILES (Isomeric) | C1C2=C3C4=C(C=C2)C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C1=O)C=C7 |
| InChI | InChI=1S/C24H12O/c25-18-11-16-8-7-14-4-2-12-1-3-13-5-6-15-9-10-17(18)24-22(15)20(13)19(12)21(14)23(16)24/h1-10H,11H2 |
| InChI Key | KMDYYNJDYRYZSM-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C24H12O |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.07 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7695 | 76.95% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.4512 | 45.12% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.9450 | 94.50% |
| OATP1B3 inhibitior | + | 0.9711 | 97.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8365 | 83.65% |
| P-glycoprotein inhibitior | - | 0.8640 | 86.40% |
| P-glycoprotein substrate | - | 0.9388 | 93.88% |
| CYP3A4 substrate | - | 0.6833 | 68.33% |
| CYP2C9 substrate | - | 0.8127 | 81.27% |
| CYP2D6 substrate | - | 0.6858 | 68.58% |
| CYP3A4 inhibition | - | 0.9131 | 91.31% |
| CYP2C9 inhibition | - | 0.8591 | 85.91% |
| CYP2C19 inhibition | - | 0.7237 | 72.37% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | + | 0.8663 | 86.63% |
| CYP2C8 inhibition | - | 0.9782 | 97.82% |
| CYP inhibitory promiscuity | - | 0.7311 | 73.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7810 | 78.10% |
| Carcinogenicity (trinary) | Non-required | 0.5158 | 51.58% |
| Eye corrosion | - | 0.8324 | 83.24% |
| Eye irritation | + | 0.6372 | 63.72% |
| Skin irritation | + | 0.6508 | 65.08% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | + | 0.7246 | 72.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6514 | 65.14% |
| Micronuclear | - | 0.7108 | 71.08% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.9050 | 90.50% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6186 | 61.86% |
| Acute Oral Toxicity (c) | III | 0.6895 | 68.95% |
| Estrogen receptor binding | + | 0.9040 | 90.40% |
| Androgen receptor binding | + | 0.7634 | 76.34% |
| Thyroid receptor binding | - | 0.5994 | 59.94% |
| Glucocorticoid receptor binding | + | 0.8994 | 89.94% |
| Aromatase binding | + | 0.8567 | 85.67% |
| PPAR gamma | + | 0.9218 | 92.18% |
| Honey bee toxicity | - | 0.8832 | 88.32% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7983 | 79.83% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.63% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.63% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.24% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.44% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.69% | 92.51% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.29% | 90.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.48% | 85.30% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.46% | 90.71% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 80.41% | 95.72% |
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 | 57459469 |
| LOTUS | LTS0261693 |
| wikiData | Q105142941 |