Citrusin B
| Internal ID | d341d9a3-e827-49fd-b26c-d011071e72ac |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 2-[4-[1,3-dihydroxy-2-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C=CCO |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)/C=C\CO |
| InChI | InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)39-27-25(34)24(33)23(32)21(13-30)40-27)22(31)20(12-29)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4- |
| InChI Key | XMGKCJUCYBLMBY-PLNGDYQASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O13 |
| Molecular Weight | 568.60 g/mol |
| Exact Mass | 568.21559120 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -0.40 |
| CHEBI:176070 |
| 2-[4-[1,3-dihydroxy-2-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| 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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.93% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.78% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.40% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.10% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.05% | 89.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.27% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.97% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.89% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.58% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.95% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.89% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.57% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.43% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.00% | 100.00% |
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.
| Alpinia zerumbet |
| Eucommia ulmoides |
| Picrasma quassioides |
| PubChem | 131752580 |
| LOTUS | LTS0044176 |
| wikiData | Q104397228 |