Pestalotheol F
| Internal ID | 5faf5f28-91a2-4cf2-8f8e-e9d29d0d6cba |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2R,3aS,9R,9aR)-9-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-3,3a,4,7,9,9a-hexahydro-2H-furo[2,3-g]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O5/c1-15(2)7-9(17)12-10(21-15)5-8-6-11(16(3,4)19)20-14(8)13(12)18/h8,11,13-14,18-19H,5-7H2,1-4H3/t8-,11-,13-,14-/m1/s1 |
| InChI Key | DZAJOXRUACGTEM-KLPZLMTLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24O5 |
| Molecular Weight | 296.36 g/mol |
| Exact Mass | 296.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (2R,3aS,9R,9aR)-9-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-3,3a,4,7,9,9a-hexahydro-2H-furo(2,3-g)chromen-8-one |
| (2R,3aS,9R,9aR)-9-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-3,3a,4,7,9,9a-hexahydro-2H-furo[2,3-g]chromen-8-one |
| 2b-(1-Hydroxy-1-methylethyl)-6,6-dimethyl-9a-hydroxy-2,3,3aalpha,4,6,7,9,9abeta-octahydro-8H-furo(2,3-g)(1)benzopyran-8-one |
| 2b-(1-Hydroxy-1-methylethyl)-6,6-dimethyl-9a-hydroxy-2,3,3aalpha,4,6,7,9,9abeta-octahydro-8H-furo[2,3-g][1]benzopyran-8-one |
| RefChem:171995 |
| CHEBI:199774 |
| (2R,3aS,9R,9aR)-9-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-3,3a,4,7,9,9a-hexahydro-2H-uro[2,3-g]chromen-8-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.5878 | 58.78% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7568 | 75.68% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.9069 | 90.69% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8701 | 87.01% |
| P-glycoprotein inhibitior | - | 0.8440 | 84.40% |
| P-glycoprotein substrate | - | 0.8068 | 80.68% |
| CYP3A4 substrate | + | 0.5645 | 56.45% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | - | 0.8901 | 89.01% |
| CYP2C9 inhibition | - | 0.8186 | 81.86% |
| CYP2C19 inhibition | - | 0.8317 | 83.17% |
| CYP2D6 inhibition | - | 0.8972 | 89.72% |
| CYP1A2 inhibition | - | 0.7745 | 77.45% |
| CYP2C8 inhibition | - | 0.8714 | 87.14% |
| CYP inhibitory promiscuity | - | 0.7859 | 78.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4776 | 47.76% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8769 | 87.69% |
| Skin irritation | - | 0.5894 | 58.94% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8029 | 80.29% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.7293 | 72.93% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7364 | 73.64% |
| Acute Oral Toxicity (c) | III | 0.4149 | 41.49% |
| Estrogen receptor binding | + | 0.6757 | 67.57% |
| Androgen receptor binding | - | 0.6291 | 62.91% |
| Thyroid receptor binding | + | 0.6715 | 67.15% |
| Glucocorticoid receptor binding | + | 0.7893 | 78.93% |
| Aromatase binding | - | 0.6706 | 67.06% |
| PPAR gamma | + | 0.5726 | 57.26% |
| Honey bee toxicity | - | 0.7994 | 79.94% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9413 | 94.13% |
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 | 97.23% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.82% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.12% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.75% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.12% | 97.79% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.25% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.24% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.19% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.79% | 96.09% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 85.27% | 88.84% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.69% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.04% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.04% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.53% | 95.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.44% | 98.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.66% | 94.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.36% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56595498 |
| LOTUS | LTS0134183 |
| wikiData | Q75067773 |