2-Hydroxy-6,6-dimethyl-7b-(3-methylbut-2-enyl)-1a,2,3,5-tetrahydrooxireno[2,3-h]chromen-4-one
| Internal ID | ad19cb8b-8e21-47d6-9bec-e94135bd285c |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 2-hydroxy-6,6-dimethyl-7b-(3-methylbut-2-enyl)-1a,2,3,5-tetrahydrooxireno[2,3-h]chromen-4-one |
| SMILES (Canonical) | CC(=CCC12C(O1)C(CC3=C2OC(CC3=O)(C)C)O)C |
| SMILES (Isomeric) | CC(=CCC12C(O1)C(CC3=C2OC(CC3=O)(C)C)O)C |
| InChI | InChI=1S/C16H22O4/c1-9(2)5-6-16-13-10(7-11(17)14(16)20-16)12(18)8-15(3,4)19-13/h5,11,14,17H,6-8H2,1-4H3 |
| InChI Key | DWRYREFBMYRRST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O4 |
| Molecular Weight | 278.34 g/mol |
| Exact Mass | 278.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-6,6-dimethyl-7b-(3-methylbut-2-enyl)-1a,2,3,5-tetrahydrooxireno[2,3-h]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-66-dimethyl-7b-3-methylbut-2-enyl-1a235-tetrahydrooxireno23-hchromen-4-one.jpg "2D Structure of 2-Hydroxy-6,6-dimethyl-7b-(3-methylbut-2-enyl)-1a,2,3,5-tetrahydrooxireno[2,3-h]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.6564 | 65.64% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6548 | 65.48% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9031 | 90.31% |
| OATP1B3 inhibitior | + | 0.9615 | 96.15% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8314 | 83.14% |
| BSEP inhibitior | - | 0.7388 | 73.88% |
| P-glycoprotein inhibitior | - | 0.8471 | 84.71% |
| P-glycoprotein substrate | - | 0.7448 | 74.48% |
| CYP3A4 substrate | + | 0.5611 | 56.11% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8327 | 83.27% |
| CYP3A4 inhibition | - | 0.8302 | 83.02% |
| CYP2C9 inhibition | - | 0.8853 | 88.53% |
| CYP2C19 inhibition | - | 0.8414 | 84.14% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.8629 | 86.29% |
| CYP2C8 inhibition | - | 0.8832 | 88.32% |
| CYP inhibitory promiscuity | - | 0.9221 | 92.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6277 | 62.77% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.6657 | 66.57% |
| Skin irritation | - | 0.6008 | 60.08% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6292 | 62.92% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5858 | 58.58% |
| skin sensitisation | - | 0.6952 | 69.52% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.8555 | 85.55% |
| Acute Oral Toxicity (c) | III | 0.4697 | 46.97% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6653 | 66.53% |
| Thyroid receptor binding | + | 0.5165 | 51.65% |
| Glucocorticoid receptor binding | + | 0.5761 | 57.61% |
| Aromatase binding | - | 0.5346 | 53.46% |
| PPAR gamma | + | 0.5572 | 55.72% |
| Honey bee toxicity | - | 0.7973 | 79.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9463 | 94.63% |
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 | 98.53% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.04% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.92% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.39% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.82% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.11% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73825279 |
| LOTUS | LTS0254602 |
| wikiData | Q103818762 |