Pestalofone A
| Internal ID | cd4fe353-fe36-4874-9bad-1adf0db798f2 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O3/c1-10(2)5-6-12-9-13(17)15-16(19-15,14(12)18)8-7-11(3)4/h5-7,13,15,17H,8-9H2,1-4H3/b12-6+/t13-,15-,16+/m0/s1 |
| InChI Key | XPTXPZUFXASXPQ-KHCQGZIYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22O3 |
| Molecular Weight | 262.34 g/mol |
| Exact Mass | 262.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one |
| (1S,2S,4E,6S)-2-hydroxy-6-(3-methylbut-2-enyl)-4-(3-methylbut-2-enylidene)-7-oxabicyclo(4.1.0)heptan-5-one |
| (1S,2S,4E,6S)-2-hydroxy-6-(3-methylbut-2-enyl)-4-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-5-one |
| (1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo(4.1.0)heptan-2-one |
| RefChem:171960 |
| CHEMBL522607 |
| SCHEMBL31442882 |
| CHEBI:206500 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.6793 | 67.93% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6285 | 62.85% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.9176 | 91.76% |
| OATP1B3 inhibitior | + | 0.9710 | 97.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8908 | 89.08% |
| P-glycoprotein inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein substrate | - | 0.8423 | 84.23% |
| CYP3A4 substrate | + | 0.5154 | 51.54% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8244 | 82.44% |
| CYP3A4 inhibition | - | 0.9206 | 92.06% |
| CYP2C9 inhibition | - | 0.8710 | 87.10% |
| CYP2C19 inhibition | - | 0.7229 | 72.29% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.8731 | 87.31% |
| CYP2C8 inhibition | - | 0.9187 | 91.87% |
| CYP inhibitory promiscuity | - | 0.8870 | 88.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6378 | 63.78% |
| Eye corrosion | - | 0.9733 | 97.33% |
| Eye irritation | - | 0.6549 | 65.49% |
| Skin irritation | - | 0.5115 | 51.15% |
| Skin corrosion | - | 0.8957 | 89.57% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6339 | 63.39% |
| Micronuclear | - | 0.6467 | 64.67% |
| Hepatotoxicity | + | 0.6396 | 63.96% |
| skin sensitisation | + | 0.5230 | 52.30% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.8111 | 81.11% |
| Acute Oral Toxicity (c) | III | 0.5229 | 52.29% |
| Estrogen receptor binding | - | 0.5165 | 51.65% |
| Androgen receptor binding | - | 0.6814 | 68.14% |
| Thyroid receptor binding | - | 0.5228 | 52.28% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7543 | 75.43% |
| PPAR gamma | + | 0.5964 | 59.64% |
| Honey bee toxicity | - | 0.8776 | 87.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8154 | 81.54% |
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 | 96.85% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.46% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.51% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.61% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.36% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.07% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.09% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.98% | 95.89% |
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 | 42609854 |
| LOTUS | LTS0162235 |
| wikiData | Q77483274 |