Peniazaphilone B
| Internal ID | e03da2d8-d360-4a17-b84f-2ea8402cc4db |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | 4-[(6aR)-9-acetyl-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H31NO6/c1-6-16(2)12-17(3)9-10-20-13-19-14-22(30)27(5)25(24(18(4)29)26(33)34-27)21(19)15-28(20)11-7-8-23(31)32/h9-10,12-16H,6-8,11H2,1-5H3,(H,31,32)/t16-,27-/m0/s1 |
| InChI Key | XZIWRRBXKSLUNI-OQRWROFFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H31NO6 |
| Molecular Weight | 465.50 g/mol |
| Exact Mass | 465.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9297 | 92.97% |
| Caco-2 | - | 0.6928 | 69.28% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5213 | 52.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8016 | 80.16% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6794 | 67.94% |
| BSEP inhibitior | + | 0.9708 | 97.08% |
| P-glycoprotein inhibitior | + | 0.8450 | 84.50% |
| P-glycoprotein substrate | + | 0.5741 | 57.41% |
| CYP3A4 substrate | + | 0.6681 | 66.81% |
| CYP2C9 substrate | + | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8883 | 88.83% |
| CYP3A4 inhibition | - | 0.6840 | 68.40% |
| CYP2C9 inhibition | - | 0.7834 | 78.34% |
| CYP2C19 inhibition | - | 0.7810 | 78.10% |
| CYP2D6 inhibition | - | 0.8292 | 82.92% |
| CYP1A2 inhibition | - | 0.6359 | 63.59% |
| CYP2C8 inhibition | + | 0.5069 | 50.69% |
| CYP inhibitory promiscuity | - | 0.8017 | 80.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4484 | 44.84% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9666 | 96.66% |
| Skin irritation | - | 0.6976 | 69.76% |
| Skin corrosion | - | 0.8995 | 89.95% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7099 | 70.99% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6968 | 69.68% |
| skin sensitisation | - | 0.8499 | 84.99% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8539 | 85.39% |
| Acute Oral Toxicity (c) | III | 0.6003 | 60.03% |
| Estrogen receptor binding | + | 0.8115 | 81.15% |
| Androgen receptor binding | + | 0.7388 | 73.88% |
| Thyroid receptor binding | + | 0.6430 | 64.30% |
| Glucocorticoid receptor binding | + | 0.7583 | 75.83% |
| Aromatase binding | + | 0.6067 | 60.67% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.8606 | 86.06% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7469 | 74.69% |
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 | 99.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.00% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.10% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.63% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.69% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.11% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.40% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.32% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.54% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.20% | 99.23% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.15% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583896 |
| LOTUS | LTS0139298 |
| wikiData | Q75068921 |