6-Allyl-4-(3-methylbut-2-enyl)-1,3-benzodioxol-5-ol
| Internal ID | 57451b75-4977-443f-967c-452f96d31761 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 4-(3-methylbut-2-enyl)-6-prop-2-enyl-1,3-benzodioxol-5-ol |
| SMILES (Canonical) | CC(=CCC1=C(C(=CC2=C1OCO2)CC=C)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C(=CC2=C1OCO2)CC=C)O)C |
| InChI | InChI=1S/C15H18O3/c1-4-5-11-8-13-15(18-9-17-13)12(14(11)16)7-6-10(2)3/h4,6,8,16H,1,5,7,9H2,2-3H3 |
| InChI Key | ZHPLUDNHMHNHNE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 4-allyl-2-(3-methylbut-2-enyl)-1,6-methylenedioxybenzene-3-ol |
| 1,3-Benzodioxole, 5-hydroxy-4-(3-methyl-2-butenyl)-6-(2-propenyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7943 | 79.43% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7741 | 77.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8422 | 84.22% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5095 | 50.95% |
| P-glycoprotein inhibitior | - | 0.8873 | 88.73% |
| P-glycoprotein substrate | - | 0.9105 | 91.05% |
| CYP3A4 substrate | - | 0.5581 | 55.81% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.6621 | 66.21% |
| CYP3A4 inhibition | + | 0.7129 | 71.29% |
| CYP2C9 inhibition | + | 0.5299 | 52.99% |
| CYP2C19 inhibition | + | 0.6335 | 63.35% |
| CYP2D6 inhibition | - | 0.7211 | 72.11% |
| CYP1A2 inhibition | + | 0.7610 | 76.10% |
| CYP2C8 inhibition | - | 0.7268 | 72.68% |
| CYP inhibitory promiscuity | + | 0.7132 | 71.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6104 | 61.04% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | + | 0.9287 | 92.87% |
| Skin irritation | - | 0.6689 | 66.89% |
| Skin corrosion | - | 0.8925 | 89.25% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.5055 | 50.55% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4548 | 45.48% |
| Acute Oral Toxicity (c) | III | 0.6103 | 61.03% |
| Estrogen receptor binding | + | 0.8632 | 86.32% |
| Androgen receptor binding | + | 0.6312 | 63.12% |
| Thyroid receptor binding | + | 0.5453 | 54.53% |
| Glucocorticoid receptor binding | + | 0.6781 | 67.81% |
| Aromatase binding | - | 0.5627 | 56.27% |
| PPAR gamma | + | 0.8045 | 80.45% |
| Honey bee toxicity | - | 0.8448 | 84.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 99.33% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.86% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.11% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.06% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.66% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.60% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.32% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.53% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.23% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.18% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.44% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16729374 |
| NPASS | NPC303740 |
| LOTUS | LTS0089853 |
| wikiData | Q105375916 |