Phenanthroperylenequinone
| Internal ID | 668fe5b1-e33f-449e-8d65-dcb88b2cc13d |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Chrysenes |
| IUPAC Name | octacyclo[15.13.1.122,26.02,15.05,14.06,11.021,31.030,32]dotriaconta-1(31),2(15),3,5(14),6(11),9,12,16,18,20,22,24,26(32),27,29-pentadecaene-7,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H16O2/c33-27-15-11-18-10-12-20-23(30(18)32(27)34)13-14-24-26(20)16-19-6-3-8-22-21-7-1-4-17-5-2-9-25(28(17)21)31(24)29(19)22/h1-16H |
| InChI Key | PLZNOIQFBGLPHO-UHFFFAOYSA-N |
| Popularity | 37 references in papers |
| Molecular Formula | C32H16O2 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 7.82 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| SCHEMBL875620 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7100 | 71.00% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7042 | 70.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9453 | 94.53% |
| OATP1B3 inhibitior | + | 0.9698 | 96.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8845 | 88.45% |
| P-glycoprotein inhibitior | - | 0.7333 | 73.33% |
| P-glycoprotein substrate | - | 0.8261 | 82.61% |
| CYP3A4 substrate | + | 0.5479 | 54.79% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.8398 | 83.98% |
| CYP3A4 inhibition | - | 0.8436 | 84.36% |
| CYP2C9 inhibition | + | 0.8150 | 81.50% |
| CYP2C19 inhibition | + | 0.6630 | 66.30% |
| CYP2D6 inhibition | - | 0.5770 | 57.70% |
| CYP1A2 inhibition | + | 0.9061 | 90.61% |
| CYP2C8 inhibition | - | 0.6708 | 67.08% |
| CYP inhibitory promiscuity | + | 0.5999 | 59.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8575 | 85.75% |
| Carcinogenicity (trinary) | Non-required | 0.5254 | 52.54% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | + | 0.7857 | 78.57% |
| Skin irritation | + | 0.7847 | 78.47% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | + | 0.8852 | 88.52% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4367 | 43.67% |
| Micronuclear | - | 0.6408 | 64.08% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.9123 | 91.23% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7197 | 71.97% |
| Acute Oral Toxicity (c) | II | 0.5817 | 58.17% |
| Estrogen receptor binding | + | 0.9535 | 95.35% |
| Androgen receptor binding | + | 0.9254 | 92.54% |
| Thyroid receptor binding | - | 0.5271 | 52.71% |
| Glucocorticoid receptor binding | + | 0.7659 | 76.59% |
| Aromatase binding | + | 0.5534 | 55.34% |
| PPAR gamma | + | 0.7279 | 72.79% |
| Honey bee toxicity | - | 0.7855 | 78.55% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 |
|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.82% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.18% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.68% | 91.49% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 92.42% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.09% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.07% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.72% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.27% | 99.23% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 83.60% | 89.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.20% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.85% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.59% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 87170386 |
| LOTUS | LTS0147465 |
| wikiData | Q105211333 |