2,3-Bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
| Internal ID | b5771ed4-c35d-47a6-8464-fa31916af793 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans > Dibenzylbutanediol lignans |
| IUPAC Name | 2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol |
| SMILES (Canonical) | C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO |
| SMILES (Isomeric) | C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO |
| InChI | InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2 |
| InChI Key | JKCVMTYNARDGET-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 2.90 |
| 2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol |
| MEGxp0_001537 |
| CHEMBL1477391 |
| SCHEMBL12488032 |
| ACon1_001264 |
| HMS2269J05 |
| NCGC00169519-01 |
| SMR000440737 |
| BRD-A43097248-001-01-2 |
| 2,3-Bis(1,3-benzodioxol-5-ylmethyl)-1,4-butanediol, 9CI |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.05% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.64% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.95% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.53% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.56% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.74% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.98% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.82% | 86.33% |
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.
To see more specific details click the taxa you are interested in.
| Aristolochia pubescens |
| Horsfieldia irya |
| Lychnophora ericoides |
| Phyllanthus angkorensis |
| Piper umbellatum |
| Podolepis rugata |
| Virola flexuosa |
| Virola surinamensis |
| Virola venosa |
| PubChem | 4485343 |
| LOTUS | LTS0134486 |
| wikiData | Q104169624 |