4-[3-(6-Hydroxy-1,3-benzodioxol-5-yl)propyl]-5-methoxy-2,6-dimethylbenzene-1,3-diol
| Internal ID | 7b287166-cc16-475f-8de4-47498a8682e8 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 4-[3-(6-hydroxy-1,3-benzodioxol-5-yl)propyl]-5-methoxy-2,6-dimethylbenzene-1,3-diol |
| SMILES (Canonical) | CC1=C(C(=C(C(=C1O)CCCC2=CC3=C(C=C2O)OCO3)OC)C)O |
| SMILES (Isomeric) | CC1=C(C(=C(C(=C1O)CCCC2=CC3=C(C=C2O)OCO3)OC)C)O |
| InChI | InChI=1S/C19H22O6/c1-10-17(21)11(2)19(23-3)13(18(10)22)6-4-5-12-7-15-16(8-14(12)20)25-9-24-15/h7-8,20-22H,4-6,9H2,1-3H3 |
| InChI Key | KUXFWLYOQMRGDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O6 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-[3-(6-Hydroxy-1,3-benzodioxol-5-yl)propyl]-5-methoxy-2,6-dimethylbenzene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4-3-6-hydroxy-13-benzodioxol-5-ylpropyl-5-methoxy-26-dimethylbenzene-13-diol.jpg "2D Structure of 4-[3-(6-Hydroxy-1,3-benzodioxol-5-yl)propyl]-5-methoxy-2,6-dimethylbenzene-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7811 | 78.11% |
| Caco-2 | + | 0.7467 | 74.67% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6618 | 66.18% |
| OATP2B1 inhibitior | - | 0.5801 | 58.01% |
| OATP1B1 inhibitior | + | 0.8672 | 86.72% |
| OATP1B3 inhibitior | + | 0.8929 | 89.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6422 | 64.22% |
| P-glycoprotein inhibitior | - | 0.7097 | 70.97% |
| P-glycoprotein substrate | - | 0.9026 | 90.26% |
| CYP3A4 substrate | - | 0.5078 | 50.78% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | + | 0.4060 | 40.60% |
| CYP3A4 inhibition | + | 0.5876 | 58.76% |
| CYP2C9 inhibition | + | 0.7103 | 71.03% |
| CYP2C19 inhibition | + | 0.6095 | 60.95% |
| CYP2D6 inhibition | - | 0.7131 | 71.31% |
| CYP1A2 inhibition | + | 0.5215 | 52.15% |
| CYP2C8 inhibition | - | 0.6803 | 68.03% |
| CYP inhibitory promiscuity | + | 0.8777 | 87.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4938 | 49.38% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | + | 0.7020 | 70.20% |
| Skin irritation | - | 0.7950 | 79.50% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5120 | 51.20% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8447 | 84.47% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9369 | 93.69% |
| Acute Oral Toxicity (c) | III | 0.5551 | 55.51% |
| Estrogen receptor binding | + | 0.8879 | 88.79% |
| Androgen receptor binding | + | 0.5676 | 56.76% |
| Thyroid receptor binding | + | 0.7147 | 71.47% |
| Glucocorticoid receptor binding | + | 0.8125 | 81.25% |
| Aromatase binding | + | 0.5307 | 53.07% |
| PPAR gamma | + | 0.7829 | 78.29% |
| Honey bee toxicity | - | 0.9610 | 96.10% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8948 | 89.48% |
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 | 99.34% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.62% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.71% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.26% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.57% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.79% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.85% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.59% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.48% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.06% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.82% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.11% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.14% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.04% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.11% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.12% | 90.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.68% | 82.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15730628 |
| LOTUS | LTS0161074 |
| wikiData | Q105146393 |