4-[(1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-4-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol
| Internal ID | d1ab1a6e-80c9-4917-b038-fa5ba69f3e25 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 4-[(1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-4-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol |
| SMILES (Canonical) | CC(CO)C(C)C(C1=CC2=C(C=C1)OCO2)C3=CC(=C(C=C3)O)OC |
| SMILES (Isomeric) | C[C@H](CO)[C@@H](C)[C@H](C1=CC2=C(C=C1)OCO2)C3=CC(=C(C=C3)O)OC |
| InChI | InChI=1S/C20H24O5/c1-12(10-21)13(2)20(14-4-6-16(22)18(8-14)23-3)15-5-7-17-19(9-15)25-11-24-17/h4-9,12-13,20-22H,10-11H2,1-3H3/t12-,13-,20+/m1/s1 |
| InChI Key | DNPGVSQCZNOFIU-IZDJOXEWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 4-[(1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-4-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/4-1s2s3s-1-13-benzodioxol-5-yl-4-hydroxy-23-dimethylbutyl-2-methoxyphenol.jpg "2D Structure of 4-[(1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-4-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9611 | 96.11% |
| Caco-2 | + | 0.7663 | 76.63% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5789 | 57.89% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9018 | 90.18% |
| OATP1B3 inhibitior | + | 0.9120 | 91.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6899 | 68.99% |
| P-glycoprotein inhibitior | - | 0.7208 | 72.08% |
| P-glycoprotein substrate | - | 0.8322 | 83.22% |
| CYP3A4 substrate | - | 0.5721 | 57.21% |
| CYP2C9 substrate | - | 0.7817 | 78.17% |
| CYP2D6 substrate | - | 0.7019 | 70.19% |
| CYP3A4 inhibition | + | 0.5160 | 51.60% |
| CYP2C9 inhibition | + | 0.6530 | 65.30% |
| CYP2C19 inhibition | + | 0.6568 | 65.68% |
| CYP2D6 inhibition | - | 0.5227 | 52.27% |
| CYP1A2 inhibition | - | 0.5947 | 59.47% |
| CYP2C8 inhibition | - | 0.8612 | 86.12% |
| CYP inhibitory promiscuity | + | 0.7578 | 75.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9208 | 92.08% |
| Carcinogenicity (trinary) | Non-required | 0.4466 | 44.66% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9600 | 96.00% |
| Skin irritation | - | 0.7978 | 79.78% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7738 | 77.38% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5821 | 58.21% |
| skin sensitisation | - | 0.7717 | 77.17% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7121 | 71.21% |
| Acute Oral Toxicity (c) | III | 0.7085 | 70.85% |
| Estrogen receptor binding | + | 0.7200 | 72.00% |
| Androgen receptor binding | + | 0.7790 | 77.90% |
| Thyroid receptor binding | + | 0.7421 | 74.21% |
| Glucocorticoid receptor binding | + | 0.8110 | 81.10% |
| Aromatase binding | + | 0.6871 | 68.71% |
| PPAR gamma | + | 0.7703 | 77.03% |
| Honey bee toxicity | - | 0.9044 | 90.44% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6049 | 60.49% |
| Fish aquatic toxicity | + | 0.9608 | 96.08% |
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 | 99.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.15% | 89.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.93% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.74% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.59% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.86% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.48% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.52% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.46% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.42% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.63% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.22% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.63% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.84% | 95.89% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.75% | 82.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.66% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.55% | 90.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.60% | 89.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.49% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.43% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162945166 |
| LOTUS | LTS0021628 |
| wikiData | Q104985684 |