Peyronellone F
| Internal ID | 2bfdfeeb-0679-4c7f-8924-b9a3a795425e |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (8S,8aR)-3-[(2R)-butan-2-yl]-8,8a-dihydroxy-4-methyl-7,8-dihydro-1H-isochromen-6-one |
| SMILES (Canonical) | CCC(C)C1=C(C2=CC(=O)CC(C2(CO1)O)O)C |
| SMILES (Isomeric) | CC[C@@H](C)C1=C(C2=CC(=O)C[C@@H]([C@@]2(CO1)O)O)C |
| InChI | InChI=1S/C14H20O4/c1-4-8(2)13-9(3)11-5-10(15)6-12(16)14(11,17)7-18-13/h5,8,12,16-17H,4,6-7H2,1-3H3/t8-,12+,14+/m1/s1 |
| InChI Key | CUFDODOOVIBUNP-XOZVTBISSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O4 |
| Molecular Weight | 252.31 g/mol |
| Exact Mass | 252.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (8S,8aR)-3-[(2R)-butan-2-yl]-8,8a-dihydroxy-4-methyl-7,8-dihydro-1H-isochromen-6-one |
| (8S,8aR)-3-((2R)-butan-2-yl)-8,8a-dihydroxy-4-methyl-7,8-dihydro-1H-isochromen-6-one |
| RefChem:172200 |
| CHEBI:209362 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.5180 | 51.80% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7426 | 74.26% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8972 | 89.72% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9053 | 90.53% |
| P-glycoprotein inhibitior | - | 0.9362 | 93.62% |
| P-glycoprotein substrate | - | 0.7054 | 70.54% |
| CYP3A4 substrate | - | 0.5343 | 53.43% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | - | 0.7490 | 74.90% |
| CYP2C9 inhibition | - | 0.8893 | 88.93% |
| CYP2C19 inhibition | - | 0.8255 | 82.55% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.8140 | 81.40% |
| CYP2C8 inhibition | - | 0.9406 | 94.06% |
| CYP inhibitory promiscuity | - | 0.9180 | 91.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5957 | 59.57% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.6295 | 62.95% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6441 | 64.41% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.8089 | 80.89% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6258 | 62.58% |
| Acute Oral Toxicity (c) | III | 0.6054 | 60.54% |
| Estrogen receptor binding | - | 0.5568 | 55.68% |
| Androgen receptor binding | + | 0.5792 | 57.92% |
| Thyroid receptor binding | - | 0.5053 | 50.53% |
| Glucocorticoid receptor binding | + | 0.6405 | 64.05% |
| Aromatase binding | - | 0.6234 | 62.34% |
| PPAR gamma | + | 0.6252 | 62.52% |
| Honey bee toxicity | - | 0.8975 | 89.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9494 | 94.94% |
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 | 97.56% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.90% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.99% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.35% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.79% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.53% | 96.47% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.47% | 97.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.33% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.37% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.25% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.39% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.94% | 96.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.37% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.01% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.27% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.09% | 99.23% |
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 | 139589971 |
| LOTUS | LTS0047902 |
| wikiData | Q104970215 |