Peniazaphilin A
| Internal ID | 16edfcc8-c3a6-4416-9e57-ee982149c19c |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (4R,6S,7R)-6,7-dihydroxy-4-methoxy-7-methylspiro[1,4,5,6-tetrahydroisochromene-3,2'-oxolane]-8-one |
| SMILES (Canonical) | CC1(C(CC2=C(C1=O)COC3(C2OC)CCCO3)O)O |
| SMILES (Isomeric) | C[C@]1([C@H](CC2=C(C1=O)COC3([C@@H]2OC)CCCO3)O)O |
| InChI | InChI=1S/C14H20O6/c1-13(17)10(15)6-8-9(11(13)16)7-20-14(12(8)18-2)4-3-5-19-14/h10,12,15,17H,3-7H2,1-2H3/t10-,12+,13+,14?/m0/s1 |
| InChI Key | KDPJKLDJVCYGQV-JJVDMOMJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O6 |
| Molecular Weight | 284.30 g/mol |
| Exact Mass | 284.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -0.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9260 | 92.60% |
| Caco-2 | + | 0.6461 | 64.61% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8631 | 86.31% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9210 | 92.10% |
| OATP1B3 inhibitior | + | 0.9673 | 96.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9171 | 91.71% |
| P-glycoprotein inhibitior | - | 0.9205 | 92.05% |
| P-glycoprotein substrate | - | 0.8179 | 81.79% |
| CYP3A4 substrate | + | 0.5941 | 59.41% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8553 | 85.53% |
| CYP3A4 inhibition | - | 0.9582 | 95.82% |
| CYP2C9 inhibition | - | 0.9350 | 93.50% |
| CYP2C19 inhibition | - | 0.9087 | 90.87% |
| CYP2D6 inhibition | - | 0.9096 | 90.96% |
| CYP1A2 inhibition | - | 0.8659 | 86.59% |
| CYP2C8 inhibition | - | 0.8391 | 83.91% |
| CYP inhibitory promiscuity | - | 0.9682 | 96.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4839 | 48.39% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | - | 0.5987 | 59.87% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6299 | 62.99% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5824 | 58.24% |
| skin sensitisation | - | 0.8730 | 87.30% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7190 | 71.90% |
| Acute Oral Toxicity (c) | I | 0.4890 | 48.90% |
| Estrogen receptor binding | + | 0.6963 | 69.63% |
| Androgen receptor binding | - | 0.5249 | 52.49% |
| Thyroid receptor binding | + | 0.6460 | 64.60% |
| Glucocorticoid receptor binding | + | 0.6051 | 60.51% |
| Aromatase binding | - | 0.7276 | 72.76% |
| PPAR gamma | + | 0.6041 | 60.41% |
| Honey bee toxicity | - | 0.6799 | 67.99% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8992 | 89.92% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.78% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.63% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.84% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.77% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.67% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.22% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.92% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.72% | 94.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.80% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.49% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.61% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.58% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.50% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.10% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.47% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.09% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.08% | 86.33% |
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 | 139589574 |
| LOTUS | LTS0207144 |
| wikiData | Q105139304 |