3-(4,7-Dimethoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
| Internal ID | 3808a17b-6c7e-4358-a4b8-0c878d576672 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)propane-1,2-diol |
| SMILES (Canonical) | COC1=C2C(=C(C(=C1)CC(CO)O)OC)OCO2 |
| SMILES (Isomeric) | COC1=C2C(=C(C(=C1)CC(CO)O)OC)OCO2 |
| InChI | InChI=1S/C12H16O6/c1-15-9-4-7(3-8(14)5-13)10(16-2)12-11(9)17-6-18-12/h4,8,13-14H,3,5-6H2,1-2H3 |
| InChI Key | KHRJUDSEFYIHFT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H16O6 |
| Molecular Weight | 256.25 g/mol |
| Exact Mass | 256.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.33 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| AKOS005604708 |
| 3-(4,7-DIMETHOXY-2H-1,3-BENZODIOXOL-5-YL)PROPANE-1,2-DIOL |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9117 | 91.17% |
| Caco-2 | + | 0.8051 | 80.51% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5862 | 58.62% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9480 | 94.80% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6895 | 68.95% |
| P-glycoprotein inhibitior | - | 0.9425 | 94.25% |
| P-glycoprotein substrate | - | 0.8465 | 84.65% |
| CYP3A4 substrate | - | 0.5940 | 59.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3762 | 37.62% |
| CYP3A4 inhibition | - | 0.6561 | 65.61% |
| CYP2C9 inhibition | - | 0.8818 | 88.18% |
| CYP2C19 inhibition | - | 0.7759 | 77.59% |
| CYP2D6 inhibition | - | 0.8716 | 87.16% |
| CYP1A2 inhibition | - | 0.6470 | 64.70% |
| CYP2C8 inhibition | - | 0.8511 | 85.11% |
| CYP inhibitory promiscuity | - | 0.7668 | 76.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5158 | 51.58% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.6314 | 63.14% |
| Skin irritation | - | 0.7871 | 78.71% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5807 | 58.07% |
| Micronuclear | - | 0.5819 | 58.19% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7243 | 72.43% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7530 | 75.30% |
| Acute Oral Toxicity (c) | III | 0.7191 | 71.91% |
| Estrogen receptor binding | - | 0.6175 | 61.75% |
| Androgen receptor binding | - | 0.6915 | 69.15% |
| Thyroid receptor binding | + | 0.5511 | 55.11% |
| Glucocorticoid receptor binding | - | 0.5667 | 56.67% |
| Aromatase binding | - | 0.8225 | 82.25% |
| PPAR gamma | - | 0.5104 | 51.04% |
| Honey bee toxicity | - | 0.8350 | 83.50% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6162 | 61.62% |
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 | 96.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.41% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.24% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.95% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.76% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.14% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.42% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.19% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.06% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.91% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.02% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.72% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.99% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.52% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14186896 |
| LOTUS | LTS0031785 |
| wikiData | Q105141302 |