Pestalotheol H
| Internal ID | 7a8e969a-e242-4d5e-a66d-7af4793c7b37 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one |
| SMILES (Canonical) | CC(=CCC1=CC2C(CC(O2)C(C)(C)O)CC1=O)C |
| SMILES (Isomeric) | CC(=CCC1=C[C@H]2[C@@H](C[C@@H](O2)C(C)(C)O)CC1=O)C |
| InChI | InChI=1S/C16H24O3/c1-10(2)5-6-11-8-14-12(7-13(11)17)9-15(19-14)16(3,4)18/h5,8,12,14-15,18H,6-7,9H2,1-4H3/t12-,14+,15-/m1/s1 |
| InChI Key | HNJIEOWISAFAKD-VHDGCEQUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| RefChem:171997 |
| (2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one |
| CHEBI:212846 |
| (2R,3aS,7aR)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-3,3a,4,7a-tetrahydro-2H-1-benzouran-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5542 | 55.42% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7785 | 77.85% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.9564 | 95.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8273 | 82.73% |
| P-glycoprotein inhibitior | - | 0.8795 | 87.95% |
| P-glycoprotein substrate | - | 0.8324 | 83.24% |
| CYP3A4 substrate | + | 0.5279 | 52.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8775 | 87.75% |
| CYP3A4 inhibition | - | 0.7110 | 71.10% |
| CYP2C9 inhibition | - | 0.8715 | 87.15% |
| CYP2C19 inhibition | - | 0.8188 | 81.88% |
| CYP2D6 inhibition | - | 0.9312 | 93.12% |
| CYP1A2 inhibition | - | 0.7687 | 76.87% |
| CYP2C8 inhibition | - | 0.8990 | 89.90% |
| CYP inhibitory promiscuity | - | 0.6008 | 60.08% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5430 | 54.30% |
| Eye corrosion | - | 0.9686 | 96.86% |
| Eye irritation | - | 0.8140 | 81.40% |
| Skin irritation | - | 0.5244 | 52.44% |
| Skin corrosion | - | 0.8733 | 87.33% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5921 | 59.21% |
| Micronuclear | - | 0.7741 | 77.41% |
| Hepatotoxicity | + | 0.6958 | 69.58% |
| skin sensitisation | + | 0.5781 | 57.81% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5653 | 56.53% |
| Acute Oral Toxicity (c) | III | 0.6007 | 60.07% |
| Estrogen receptor binding | - | 0.4947 | 49.47% |
| Androgen receptor binding | - | 0.7324 | 73.24% |
| Thyroid receptor binding | - | 0.5379 | 53.79% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7571 | 75.71% |
| PPAR gamma | + | 0.6467 | 64.67% |
| Honey bee toxicity | - | 0.7609 | 76.09% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9302 | 93.02% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.73% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.18% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.85% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.70% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.40% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.66% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.91% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.42% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.78% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.11% | 100.00% |
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 | 56595624 |
| LOTUS | LTS0252978 |
| wikiData | Q77494915 |