Clusin
| Internal ID | c02fad49-9588-4d5b-996d-5d6de1b51126 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactols |
| IUPAC Name | 4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)OC)CC2C(COC2O)CC3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)OC)CC2C(COC2O)CC3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3 |
| InChI Key | SOCNBZCAGNYAED-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 3.50 |
| 86992-94-1 |
| 2-Furanol, 4-(1,3-benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]- |
| CHEMBL476708 |
| SCHEMBL15783195 |
| CHEBI:168832 |
| DTXSID301127446 |
| 9-Hydroxy-3,4,5-trimethoxy-3',4'-methylenedioxy-9,9'-epoxylignan |
| 4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol |
| 4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furanol |
| 4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 97.98% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.31% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.95% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.49% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.45% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.65% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.38% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.17% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.56% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.16% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.21% | 90.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 84.29% | 96.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.15% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.34% | 97.14% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.28% | 85.49% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.57% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.04% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.55% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.52% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.37% | 96.00% |
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.
| Hernandia nymphaeifolia |
| Piper guineense |
| PubChem | 44575537 |
| LOTUS | LTS0157996 |
| wikiData | Q105256845 |