4-[(1S,2S,3S)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol
| Internal ID | 77e2f8d0-19f7-4879-badf-9ef54aa733b4 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | 4-[(1S,2S,3S)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol |
| SMILES (Canonical) | CC(CC1=CC2=C(C=C1)OCO2)C(C)C(C3=CC(=C(C=C3)O)OC)O |
| SMILES (Isomeric) | C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)[C@@H](C3=CC(=C(C=C3)O)OC)O |
| InChI | InChI=1S/C20H24O5/c1-12(8-14-4-7-17-19(9-14)25-11-24-17)13(2)20(22)15-5-6-16(21)18(10-15)23-3/h4-7,9-10,12-13,20-22H,8,11H2,1-3H3/t12-,13-,20-/m0/s1 |
| InChI Key | GSIZVLCQLAZSSP-QAJFTPDKSA-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) | 3.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 4-[(1S,2S,3S)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/07/4-1s2s3s-4-13-benzodioxol-5-yl-1-hydroxy-23-dimethylbutyl-2-methoxyphenol.jpg "2D Structure of 4-[(1S,2S,3S)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9471 | 94.71% |
| Caco-2 | + | 0.6838 | 68.38% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6482 | 64.82% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.8723 | 87.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6741 | 67.41% |
| P-glycoprotein inhibitior | - | 0.5769 | 57.69% |
| P-glycoprotein substrate | - | 0.7905 | 79.05% |
| CYP3A4 substrate | - | 0.5574 | 55.74% |
| CYP2C9 substrate | - | 0.5875 | 58.75% |
| CYP2D6 substrate | + | 0.4083 | 40.83% |
| CYP3A4 inhibition | + | 0.6451 | 64.51% |
| CYP2C9 inhibition | + | 0.8207 | 82.07% |
| CYP2C19 inhibition | + | 0.7173 | 71.73% |
| CYP2D6 inhibition | + | 0.6239 | 62.39% |
| CYP1A2 inhibition | + | 0.5746 | 57.46% |
| CYP2C8 inhibition | - | 0.7037 | 70.37% |
| CYP inhibitory promiscuity | + | 0.8607 | 86.07% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9508 | 95.08% |
| Carcinogenicity (trinary) | Non-required | 0.4432 | 44.32% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9502 | 95.02% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8071 | 80.71% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8047 | 80.47% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8453 | 84.53% |
| Acute Oral Toxicity (c) | III | 0.6605 | 66.05% |
| Estrogen receptor binding | + | 0.7190 | 71.90% |
| Androgen receptor binding | + | 0.6192 | 61.92% |
| Thyroid receptor binding | + | 0.6267 | 62.67% |
| Glucocorticoid receptor binding | + | 0.7436 | 74.36% |
| Aromatase binding | + | 0.5539 | 55.39% |
| PPAR gamma | + | 0.6568 | 65.68% |
| Honey bee toxicity | - | 0.8731 | 87.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 | 98.23% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.75% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.73% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.25% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.09% | 96.77% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 96.25% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.56% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.24% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.36% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.90% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.71% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.69% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.46% | 94.80% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.02% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.45% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.78% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.72% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.06% | 89.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.08% | 89.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.38% | 94.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 82.26% | 93.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.60% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.43% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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