Benzopyrenomycin
| Internal ID | 3da63cf5-c812-4d17-ac6c-612c5e4b1135 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | methyl (2R,3S)-3-hydroxy-7-methoxy-2-methyl-6-oxo-2,3-dihydro-1H-benzo[a]pyrene-11-carboxylate |
| SMILES (Canonical) | CC1CC2=CC(=C3C4=C(C(=CC=C4)OC)C(=O)C5=C3C2=C(C1O)C=C5)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1CC2=CC(=C3C4=C(C(=CC=C4)OC)C(=O)C5=C3C2=C([C@H]1O)C=C5)C(=O)OC |
| InChI | InChI=1S/C24H20O5/c1-11-9-12-10-16(24(27)29-3)19-13-5-4-6-17(28-2)20(13)23(26)15-8-7-14(22(11)25)18(12)21(15)19/h4-8,10-11,22,25H,9H2,1-3H3/t11-,22+/m1/s1 |
| InChI Key | KJQQRJJQDAYPST-XFNZEKPQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H20O5 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| methyl (2R,3S)-3-hydroxy-7-methoxy-2-methyl-6-oxo-2,3-dihydro-1H-benzo[a]pyrene-11-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.6306 | 63.06% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8112 | 81.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.8830 | 88.30% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9230 | 92.30% |
| P-glycoprotein inhibitior | - | 0.4293 | 42.93% |
| P-glycoprotein substrate | + | 0.6013 | 60.13% |
| CYP3A4 substrate | + | 0.6628 | 66.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7647 | 76.47% |
| CYP3A4 inhibition | - | 0.9319 | 93.19% |
| CYP2C9 inhibition | - | 0.9227 | 92.27% |
| CYP2C19 inhibition | - | 0.9796 | 97.96% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | + | 0.7897 | 78.97% |
| CYP2C8 inhibition | + | 0.5623 | 56.23% |
| CYP inhibitory promiscuity | - | 0.9336 | 93.36% |
| UGT catelyzed | - | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7956 | 79.56% |
| Carcinogenicity (trinary) | Non-required | 0.5628 | 56.28% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8423 | 84.23% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9775 | 97.75% |
| Ames mutagenesis | + | 0.6963 | 69.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5072 | 50.72% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | + | 0.5565 | 55.65% |
| skin sensitisation | - | 0.9419 | 94.19% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5457 | 54.57% |
| Acute Oral Toxicity (c) | II | 0.7425 | 74.25% |
| Estrogen receptor binding | + | 0.8264 | 82.64% |
| Androgen receptor binding | + | 0.6979 | 69.79% |
| Thyroid receptor binding | - | 0.5785 | 57.85% |
| Glucocorticoid receptor binding | + | 0.7545 | 75.45% |
| Aromatase binding | + | 0.5785 | 57.85% |
| PPAR gamma | + | 0.7932 | 79.32% |
| Honey bee toxicity | - | 0.8224 | 82.24% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 98.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.41% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.10% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.90% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.48% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.28% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.66% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.43% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.94% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.93% | 97.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.49% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.77% | 95.89% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 86.21% | 91.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.95% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.72% | 96.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.39% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.11% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.87% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.30% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.97% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24882227 |
| LOTUS | LTS0099312 |
| wikiData | Q77279054 |