Peyronellone A
| Internal ID | 88a94948-94e8-448b-b176-f30b9093dc5e |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1S,2S,9S,11R)-11-[(2R)-butan-2-yl]-1,5,7-trihydroxy-2,6-dimethyl-10,12-dioxatetracyclo[7.4.1.02,11.03,8]tetradeca-3,5,7-trien-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O6/c1-5-8(2)18-16(4)10-6-11(19)9(3)14(20)13(10)12(23-18)7-17(16,22)15(21)24-18/h6,8,12,19-20,22H,5,7H2,1-4H3/t8-,12+,16+,17-,18-/m1/s1 |
| InChI Key | RHIUTYRDTYSZNQ-GQLHBCAKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H22O6 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL4172692 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9485 | 94.85% |
| Caco-2 | + | 0.6702 | 67.02% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4346 | 43.46% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8290 | 82.90% |
| OATP1B3 inhibitior | + | 0.9013 | 90.13% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7089 | 70.89% |
| P-glycoprotein inhibitior | - | 0.8811 | 88.11% |
| P-glycoprotein substrate | - | 0.6479 | 64.79% |
| CYP3A4 substrate | + | 0.6052 | 60.52% |
| CYP2C9 substrate | + | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.7933 | 79.33% |
| CYP3A4 inhibition | - | 0.7881 | 78.81% |
| CYP2C9 inhibition | - | 0.7924 | 79.24% |
| CYP2C19 inhibition | - | 0.7941 | 79.41% |
| CYP2D6 inhibition | - | 0.9141 | 91.41% |
| CYP1A2 inhibition | - | 0.6426 | 64.26% |
| CYP2C8 inhibition | - | 0.7250 | 72.50% |
| CYP inhibitory promiscuity | - | 0.7705 | 77.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4871 | 48.71% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8258 | 82.58% |
| Skin irritation | - | 0.6334 | 63.34% |
| Skin corrosion | - | 0.8845 | 88.45% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4898 | 48.98% |
| Micronuclear | - | 0.6441 | 64.41% |
| Hepatotoxicity | - | 0.6467 | 64.67% |
| skin sensitisation | - | 0.7980 | 79.80% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7774 | 77.74% |
| Acute Oral Toxicity (c) | III | 0.3307 | 33.07% |
| Estrogen receptor binding | + | 0.8753 | 87.53% |
| Androgen receptor binding | + | 0.8203 | 82.03% |
| Thyroid receptor binding | + | 0.7603 | 76.03% |
| Glucocorticoid receptor binding | + | 0.6928 | 69.28% |
| Aromatase binding | + | 0.6188 | 61.88% |
| PPAR gamma | + | 0.5925 | 59.25% |
| Honey bee toxicity | - | 0.9352 | 93.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9520 | 95.20% |
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 | 99.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.11% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.46% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.52% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.36% | 96.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.55% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.88% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.45% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.00% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.42% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.14% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.21% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.90% | 93.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.16% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.91% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.88% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.51% | 99.15% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.16% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589966 |
| LOTUS | LTS0247299 |
| wikiData | Q105236413 |