7-Methoxy-5-(3-hydroxy-1-propenyl)-1,3-benzodioxole
| Internal ID | c0c0fba2-6d22-49c8-828e-e22c0ce4aaf2 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamyl alcohols |
| IUPAC Name | (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-ol |
| SMILES (Canonical) | COC1=CC(=CC2=C1OCO2)C=CCO |
| SMILES (Isomeric) | COC1=CC(=CC2=C1OCO2)/C=C/CO |
| InChI | InChI=1S/C11H12O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-3,5-6,12H,4,7H2,1H3/b3-2+ |
| InChI Key | QSGMKFMIYYKIKX-NSCUHMNNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 2-Propen-1-ol, 3-(7-methoxy-1,3-benzodioxol-5-yl)-, (2E)- |
| Compound NP-017381 |
| DTXSID701215526 |
| HY-N10815 |
| AKOS040734496 |
| CS-0636630 |
| 7-Methoxy-5-(3-hydroxy-1-propenyl)-1,3-benzodioxole |
| (2E)-3-(7-Methoxy-1,3-benzodioxol-5-yl)-2-propen-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | + | 0.8103 | 81.03% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6164 | 61.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9299 | 92.99% |
| OATP1B3 inhibitior | + | 0.9699 | 96.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6284 | 62.84% |
| P-glycoprotein inhibitior | - | 0.9699 | 96.99% |
| P-glycoprotein substrate | - | 0.9371 | 93.71% |
| CYP3A4 substrate | - | 0.6008 | 60.08% |
| CYP2C9 substrate | + | 0.5714 | 57.14% |
| CYP2D6 substrate | - | 0.7160 | 71.60% |
| CYP3A4 inhibition | + | 0.6697 | 66.97% |
| CYP2C9 inhibition | - | 0.5873 | 58.73% |
| CYP2C19 inhibition | + | 0.6178 | 61.78% |
| CYP2D6 inhibition | + | 0.6311 | 63.11% |
| CYP1A2 inhibition | + | 0.5165 | 51.65% |
| CYP2C8 inhibition | - | 0.8298 | 82.98% |
| CYP inhibitory promiscuity | + | 0.7775 | 77.75% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9348 | 93.48% |
| Carcinogenicity (trinary) | Danger | 0.4106 | 41.06% |
| Eye corrosion | - | 0.9705 | 97.05% |
| Eye irritation | + | 0.9438 | 94.38% |
| Skin irritation | - | 0.6378 | 63.78% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7125 | 71.25% |
| Micronuclear | + | 0.5181 | 51.81% |
| Hepatotoxicity | - | 0.5072 | 50.72% |
| skin sensitisation | + | 0.5305 | 53.05% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5172 | 51.72% |
| Acute Oral Toxicity (c) | III | 0.6778 | 67.78% |
| Estrogen receptor binding | - | 0.5919 | 59.19% |
| Androgen receptor binding | - | 0.5933 | 59.33% |
| Thyroid receptor binding | - | 0.6550 | 65.50% |
| Glucocorticoid receptor binding | - | 0.8093 | 80.93% |
| Aromatase binding | - | 0.7853 | 78.53% |
| PPAR gamma | - | 0.5286 | 52.86% |
| Honey bee toxicity | - | 0.7835 | 78.35% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4080 | 40.80% |
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 | 96.89% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.23% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.55% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.63% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.95% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.41% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.25% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.41% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.09% | 94.45% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.53% | 92.38% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.75% | 82.67% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.68% | 89.62% |
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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| PubChem | 12594266 |
| NPASS | NPC192961 |
| LOTUS | LTS0183275 |
| wikiData | Q105226973 |