1,1,3,4,5-Pentamethyl-3,4-dihydroisochromene-6,8-diol
| Internal ID | 03d20a25-4222-4b0b-a8ba-abf8fc5e9e6e |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 1,1,3,4,5-pentamethyl-3,4-dihydroisochromene-6,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O3/c1-7-9(3)17-14(4,5)13-11(16)6-10(15)8(2)12(7)13/h6-7,9,15-16H,1-5H3 |
| InChI Key | JDZPDZRHOWTMQQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O3 |
| Molecular Weight | 236.31 g/mol |
| Exact Mass | 236.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | - | 0.5236 | 52.36% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6518 | 65.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9060 | 90.60% |
| OATP1B3 inhibitior | + | 0.9697 | 96.97% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein inhibitior | - | 0.9275 | 92.75% |
| P-glycoprotein substrate | - | 0.8646 | 86.46% |
| CYP3A4 substrate | - | 0.5083 | 50.83% |
| CYP2C9 substrate | - | 0.5818 | 58.18% |
| CYP2D6 substrate | - | 0.6594 | 65.94% |
| CYP3A4 inhibition | - | 0.8812 | 88.12% |
| CYP2C9 inhibition | + | 0.5610 | 56.10% |
| CYP2C19 inhibition | + | 0.5872 | 58.72% |
| CYP2D6 inhibition | - | 0.8449 | 84.49% |
| CYP1A2 inhibition | + | 0.9156 | 91.56% |
| CYP2C8 inhibition | - | 0.6182 | 61.82% |
| CYP inhibitory promiscuity | + | 0.6537 | 65.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6579 | 65.79% |
| Eye corrosion | - | 0.9530 | 95.30% |
| Eye irritation | + | 0.6668 | 66.68% |
| Skin irritation | - | 0.5992 | 59.92% |
| Skin corrosion | - | 0.8195 | 81.95% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4360 | 43.60% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5185 | 51.85% |
| skin sensitisation | - | 0.6829 | 68.29% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7629 | 76.29% |
| Acute Oral Toxicity (c) | III | 0.7338 | 73.38% |
| Estrogen receptor binding | + | 0.7145 | 71.45% |
| Androgen receptor binding | + | 0.6810 | 68.10% |
| Thyroid receptor binding | + | 0.6170 | 61.70% |
| Glucocorticoid receptor binding | + | 0.5671 | 56.71% |
| Aromatase binding | - | 0.6790 | 67.90% |
| PPAR gamma | - | 0.5594 | 55.94% |
| Honey bee toxicity | - | 0.9597 | 95.97% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8223 | 82.23% |
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 | 96.94% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.47% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.59% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.19% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.11% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.20% | 93.40% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.42% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.71% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.66% | 95.56% |
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 | 78077265 |
| LOTUS | LTS0139857 |
| wikiData | Q105368337 |