2-(6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one
| Internal ID | e15f8b74-287d-4353-ad0c-61a0f3d309c1 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 2-(6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O6/c1-13(6-5-9-20(2,3)27-24)10-14-12-21(4)18(25-14)11-15-16(22)7-8-17(23)19(15)26-21/h5,9-10,14,17-18,23-24H,6-8,11-12H2,1-4H3 |
| InChI Key | RIJUSTJSMDNKKJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O6 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-(6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/5febc400-8009-11ee-9324-433d0944992e.jpg "2D Structure of 2-(6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.5839 | 58.39% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7605 | 76.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8613 | 86.13% |
| OATP1B3 inhibitior | + | 0.9015 | 90.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7064 | 70.64% |
| BSEP inhibitior | + | 0.6839 | 68.39% |
| P-glycoprotein inhibitior | - | 0.5437 | 54.37% |
| P-glycoprotein substrate | - | 0.6721 | 67.21% |
| CYP3A4 substrate | + | 0.6685 | 66.85% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.7471 | 74.71% |
| CYP2C9 inhibition | - | 0.7817 | 78.17% |
| CYP2C19 inhibition | - | 0.7888 | 78.88% |
| CYP2D6 inhibition | - | 0.9004 | 90.04% |
| CYP1A2 inhibition | - | 0.7575 | 75.75% |
| CYP2C8 inhibition | - | 0.5798 | 57.98% |
| CYP inhibitory promiscuity | - | 0.7603 | 76.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5211 | 52.11% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9618 | 96.18% |
| Skin irritation | - | 0.5634 | 56.34% |
| Skin corrosion | - | 0.9113 | 91.13% |
| Ames mutagenesis | + | 0.6547 | 65.47% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5309 | 53.09% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6282 | 62.82% |
| skin sensitisation | - | 0.8076 | 80.76% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6472 | 64.72% |
| Acute Oral Toxicity (c) | III | 0.4004 | 40.04% |
| Estrogen receptor binding | - | 0.4747 | 47.47% |
| Androgen receptor binding | - | 0.5240 | 52.40% |
| Thyroid receptor binding | + | 0.5430 | 54.30% |
| Glucocorticoid receptor binding | + | 0.6310 | 63.10% |
| Aromatase binding | + | 0.5298 | 52.98% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7073 | 70.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9626 | 96.26% |
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 | 98.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.24% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.17% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.46% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.34% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.69% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.82% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.81% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.17% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.06% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.68% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.54% | 94.73% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.87% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.91% | 100.00% |
| CHEMBL234 | P35462 | Dopamine D3 receptor | 80.54% | 90.48% |
| CHEMBL3714531 | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | 80.21% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.10% | 97.09% |
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 | 162815794 |
| LOTUS | LTS0032784 |
| wikiData | Q104196633 |