6,6-Dimethyl-3-(3-methylbut-3-en-1-ynyl)-1a,2,4,4a,7,8-hexahydrooxireno[2,3-e]chromene-2,3,4,7-tetrol
| Internal ID | da395fff-1a7a-4681-ae9b-0178dedd82a4 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 6,6-dimethyl-3-(3-methylbut-3-en-1-ynyl)-1a,2,4,4a,7,8-hexahydrooxireno[2,3-e]chromene-2,3,4,7-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O6/c1-8(2)5-6-15(20)10(18)12-16(13(22-16)11(15)19)7-9(17)14(3,4)21-12/h9-13,17-20H,1,7H2,2-4H3 |
| InChI Key | LUPPOXJBXPWYAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O6 |
| Molecular Weight | 310.34 g/mol |
| Exact Mass | 310.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6,6-Dimethyl-3-(3-methylbut-3-en-1-ynyl)-1a,2,4,4a,7,8-hexahydrooxireno[2,3-e]chromene-2,3,4,7-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/d2f5dc00-8550-11ee-b784-178bf116989d.jpg "2D Structure of 6,6-Dimethyl-3-(3-methylbut-3-en-1-ynyl)-1a,2,4,4a,7,8-hexahydrooxireno[2,3-e]chromene-2,3,4,7-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8691 | 86.91% |
| Caco-2 | - | 0.7069 | 70.69% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4936 | 49.36% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9406 | 94.06% |
| OATP1B3 inhibitior | + | 0.9737 | 97.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9113 | 91.13% |
| P-glycoprotein inhibitior | - | 0.8944 | 89.44% |
| P-glycoprotein substrate | - | 0.7511 | 75.11% |
| CYP3A4 substrate | + | 0.5528 | 55.28% |
| CYP2C9 substrate | - | 0.7899 | 78.99% |
| CYP2D6 substrate | - | 0.7993 | 79.93% |
| CYP3A4 inhibition | - | 0.6682 | 66.82% |
| CYP2C9 inhibition | - | 0.8498 | 84.98% |
| CYP2C19 inhibition | - | 0.7394 | 73.94% |
| CYP2D6 inhibition | - | 0.8827 | 88.27% |
| CYP1A2 inhibition | - | 0.8157 | 81.57% |
| CYP2C8 inhibition | - | 0.7508 | 75.08% |
| CYP inhibitory promiscuity | - | 0.8186 | 81.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5933 | 59.33% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9580 | 95.80% |
| Skin irritation | - | 0.6589 | 65.89% |
| Skin corrosion | - | 0.8940 | 89.40% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6880 | 68.80% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6584 | 65.84% |
| skin sensitisation | - | 0.7179 | 71.79% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8140 | 81.40% |
| Acute Oral Toxicity (c) | III | 0.4606 | 46.06% |
| Estrogen receptor binding | + | 0.7136 | 71.36% |
| Androgen receptor binding | + | 0.6152 | 61.52% |
| Thyroid receptor binding | + | 0.7585 | 75.85% |
| Glucocorticoid receptor binding | + | 0.7133 | 71.33% |
| Aromatase binding | + | 0.7049 | 70.49% |
| PPAR gamma | + | 0.7161 | 71.61% |
| Honey bee toxicity | - | 0.8456 | 84.56% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5368 | 53.68% |
| Fish aquatic toxicity | + | 0.8595 | 85.95% |
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 | 91.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.14% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.85% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.33% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.86% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.04% | 89.00% |
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 | 162879937 |
| LOTUS | LTS0026825 |
| wikiData | Q104171340 |