6,6-dimethyl-3-(3-methylbut-3-en-1-ynyl)-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
| Internal ID | d8f169f0-99b2-4b62-b7b0-8adf9dd23a72 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 6,6-dimethyl-3-(3-methylbut-3-en-1-ynyl)-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O4/c1-9(2)5-6-10-7-12-16(14(20-16)13(10)18)8-11(17)15(3,4)19-12/h7,11-14,17-18H,1,8H2,2-4H3 |
| InChI Key | PJYNDTMVKLAEIH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H20O4 |
| Molecular Weight | 276.33 g/mol |
| Exact Mass | 276.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6,6-dimethyl-3-(3-methylbut-3-en-1-ynyl)-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/66-dimethyl-3-3-methylbut-3-en-1-ynyl-24a78-tetrahydro-1ah-oxireno23-echromene-27-diol.jpg "2D Structure of 6,6-dimethyl-3-(3-methylbut-3-en-1-ynyl)-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9563 | 95.63% |
| Caco-2 | - | 0.5607 | 56.07% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4264 | 42.64% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.9318 | 93.18% |
| OATP1B3 inhibitior | + | 0.9703 | 97.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8863 | 88.63% |
| P-glycoprotein inhibitior | - | 0.9023 | 90.23% |
| P-glycoprotein substrate | - | 0.7377 | 73.77% |
| CYP3A4 substrate | + | 0.5708 | 57.08% |
| CYP2C9 substrate | - | 0.6134 | 61.34% |
| CYP2D6 substrate | - | 0.7695 | 76.95% |
| CYP3A4 inhibition | - | 0.7305 | 73.05% |
| CYP2C9 inhibition | - | 0.8637 | 86.37% |
| CYP2C19 inhibition | - | 0.7153 | 71.53% |
| CYP2D6 inhibition | - | 0.8880 | 88.80% |
| CYP1A2 inhibition | - | 0.8107 | 81.07% |
| CYP2C8 inhibition | - | 0.5931 | 59.31% |
| CYP inhibitory promiscuity | - | 0.7737 | 77.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5736 | 57.36% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9617 | 96.17% |
| Skin irritation | - | 0.6422 | 64.22% |
| Skin corrosion | - | 0.8980 | 89.80% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7066 | 70.66% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6782 | 67.82% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7177 | 71.77% |
| Acute Oral Toxicity (c) | III | 0.4298 | 42.98% |
| Estrogen receptor binding | + | 0.6002 | 60.02% |
| Androgen receptor binding | + | 0.5279 | 52.79% |
| Thyroid receptor binding | + | 0.7209 | 72.09% |
| Glucocorticoid receptor binding | + | 0.7287 | 72.87% |
| Aromatase binding | + | 0.5183 | 51.83% |
| PPAR gamma | + | 0.6506 | 65.06% |
| Honey bee toxicity | - | 0.7842 | 78.42% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8666 | 86.66% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.33% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.98% | 94.75% |
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 | 139588065 |
| LOTUS | LTS0010806 |
| wikiData | Q104194922 |