2,3-Dichloro-1H-tetrapheno[4,3-b]oxocin-1-one
| Internal ID | 62db2822-efb6-4fe6-9b44-c1c48f4ce69d |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 19,20-dichloro-16-oxapentacyclo[12.10.0.02,11.04,9.015,22]tetracosa-1(14),2,4,6,8,10,12,15(22),17,19,23-undecaen-21-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H12Cl2O2/c24-20-9-10-27-23-17-6-5-15-11-13-3-1-2-4-14(13)12-19(15)16(17)7-8-18(23)22(26)21(20)25/h1-12H |
| InChI Key | QDPSZYNJYJMHNC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H12Cl2O2 |
| Molecular Weight | 391.20 g/mol |
| Exact Mass | 390.0214350 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 2,3-Dichloro-1H-tetrapheno[4,3-b]oxocin-1-one |
| 19,20-Dichloro-16-oxapentacyclo[12.10.0.02,11.04,9.015,22]tetracosa-1(14),2,4,6,8,10,12,15(22),17,19,23-undecaen-21-one |
| DTXSID10722781 |
![2D Structure of 2,3-Dichloro-1H-tetrapheno[4,3-b]oxocin-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/23-dichloro-1h-tetrapheno43-boxocin-1-one.jpg "2D Structure of 2,3-Dichloro-1H-tetrapheno[4,3-b]oxocin-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5247 | 52.47% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5454 | 54.54% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9716 | 97.16% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9786 | 97.86% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8554 | 85.54% |
| CYP3A4 substrate | + | 0.5735 | 57.35% |
| CYP2C9 substrate | - | 0.6155 | 61.55% |
| CYP2D6 substrate | - | 0.8343 | 83.43% |
| CYP3A4 inhibition | - | 0.7248 | 72.48% |
| CYP2C9 inhibition | + | 0.7515 | 75.15% |
| CYP2C19 inhibition | + | 0.8693 | 86.93% |
| CYP2D6 inhibition | - | 0.9017 | 90.17% |
| CYP1A2 inhibition | + | 0.9570 | 95.70% |
| CYP2C8 inhibition | + | 0.5571 | 55.71% |
| CYP inhibitory promiscuity | + | 0.9151 | 91.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7393 | 73.93% |
| Carcinogenicity (trinary) | Non-required | 0.4402 | 44.02% |
| Eye corrosion | - | 0.9351 | 93.51% |
| Eye irritation | - | 0.5290 | 52.90% |
| Skin irritation | + | 0.6733 | 67.33% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6677 | 66.77% |
| Micronuclear | + | 0.6033 | 60.33% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.7169 | 71.69% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7978 | 79.78% |
| Acute Oral Toxicity (c) | II | 0.4165 | 41.65% |
| Estrogen receptor binding | + | 0.9427 | 94.27% |
| Androgen receptor binding | + | 0.9350 | 93.50% |
| Thyroid receptor binding | + | 0.7234 | 72.34% |
| Glucocorticoid receptor binding | + | 0.8984 | 89.84% |
| Aromatase binding | + | 0.7526 | 75.26% |
| PPAR gamma | + | 0.8940 | 89.40% |
| Honey bee toxicity | - | 0.7323 | 73.23% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 96.34% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.90% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.64% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.52% | 85.94% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 92.62% | 96.67% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.91% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.89% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.37% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.07% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.06% | 83.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.63% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.22% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.88% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.45% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57354898 |
| LOTUS | LTS0247595 |
| wikiData | Q105218919 |