Pestalotheol G
| Internal ID | 4e395548-70a9-4491-b879-025ff3a5e676 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2S,4R,6R,8S,9S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-13,13-dimethyl-3,7,14-trioxatetracyclo[8.4.0.02,4.04,8]tetradec-1(10)-en-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O6/c1-14(2)5-7(17)9-10(18)12-16(13(22-16)11(9)21-14)6-8(20-12)15(3,4)19/h8,10,12-13,18-19H,5-6H2,1-4H3/t8-,10+,12+,13+,16-/m1/s1 |
| InChI Key | NEPVZNQXUFOREH-UVEINIBXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22O6 |
| Molecular Weight | 310.34 g/mol |
| Exact Mass | 310.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | 0.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | - | 0.6135 | 61.35% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7007 | 70.07% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8191 | 81.91% |
| P-glycoprotein inhibitior | - | 0.7802 | 78.02% |
| P-glycoprotein substrate | - | 0.7947 | 79.47% |
| CYP3A4 substrate | + | 0.5971 | 59.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8523 | 85.23% |
| CYP3A4 inhibition | - | 0.8449 | 84.49% |
| CYP2C9 inhibition | - | 0.7912 | 79.12% |
| CYP2C19 inhibition | - | 0.7698 | 76.98% |
| CYP2D6 inhibition | - | 0.8707 | 87.07% |
| CYP1A2 inhibition | - | 0.7534 | 75.34% |
| CYP2C8 inhibition | - | 0.8113 | 81.13% |
| CYP inhibitory promiscuity | - | 0.7264 | 72.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5063 | 50.63% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8635 | 86.35% |
| Skin irritation | - | 0.6377 | 63.77% |
| Skin corrosion | - | 0.9070 | 90.70% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8134 | 81.34% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6100 | 61.00% |
| skin sensitisation | - | 0.7246 | 72.46% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.8226 | 82.26% |
| Acute Oral Toxicity (c) | III | 0.3700 | 37.00% |
| Estrogen receptor binding | + | 0.8056 | 80.56% |
| Androgen receptor binding | + | 0.5517 | 55.17% |
| Thyroid receptor binding | + | 0.6713 | 67.13% |
| Glucocorticoid receptor binding | + | 0.7299 | 72.99% |
| Aromatase binding | - | 0.6152 | 61.52% |
| PPAR gamma | + | 0.6690 | 66.90% |
| Honey bee toxicity | - | 0.8428 | 84.28% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5951 | 59.51% |
| Fish aquatic toxicity | + | 0.9042 | 90.42% |
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 | 93.82% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.60% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.25% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.53% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.32% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.10% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.83% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.65% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.17% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.01% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.87% | 89.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 85.34% | 98.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.22% | 88.84% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.22% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.61% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.49% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.31% | 93.04% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.19% | 96.90% |
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 | 56595499 |
| LOTUS | LTS0082469 |
| wikiData | Q105178104 |