Excelside B
PubChem CID: 46881042
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | EXCELSIDE B, methyl (4S,5E)-5-ethylidene-4-(2-(2-(4-hydroxyphenyl)ethoxy)-2-oxoethyl)-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-4H-pyran-3-carboxylate, methyl (4S,5E)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate, CHEMBL1076843, (2S,4S,3E)-Methyl-3-ethylidene-4-(2-(2-(4-hydroxyphenyl)ethyl)oxy-2-oxoethyl)-2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate, 1149762-83-3 |
|---|---|
| Topological Polar Surface Area | 261.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | Q07869 |
| Iupac Name | methyl (4S,5E)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C31H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVQYDVAAZIXQID-AZCYGJOYSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -2.382 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.494 |
| Compound Name | Excelside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 686.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.854592000000004 |
| Inchi | InChI=1S/C31H42O17/c1-3-16-17(10-21(34)43-9-8-14-4-6-15(33)7-5-14)18(28(41)42-2)12-44-29(16)48-31-27(40)25(38)23(36)20(47-31)13-45-30-26(39)24(37)22(35)19(11-32)46-30/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29?,30+,31-/m0/s1 |
| Smiles | C/C=C/1\[C@@H](C(=COC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)C(=O)OC)CC(=O)OCCC4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Angustifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Bungeana (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Fraxinus Chinensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Fraxinus Excelsior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fraxinus Floribunda (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Fraxinus Griffithii (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Fraxinus Hookeri (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Fraxinus Insularis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Fraxinus Japonica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Fraxinus Mandshurica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Fraxinus Paxiana (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Fraxinus Quadrangulata (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Fraxinus Stylosa (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Fraxinus Szaboana (Plant) Rel Props:Reference: