Ebuloside
PubChem CID: 21587051
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| Compound Synonyms | EBULOSIDE, 103553-93-1, (-)-3-Methylbutanoic acid (1S)-4-[(beta-D-glucopyranosyloxy)methyl]-1,4aalpha,5,6,7,7aalpha-hexahydro-7alpha-methyl, [(1S,4aS,7R,7aS)-7-methyl-6-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate, SCHEMBL419362, NS00093969 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC(CCC3CCCCC3)C2C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCC=CO[C@H][C@H][C@@H]6CC=O)[C@@H]5C))))))OC=O)CCC)C)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2COCC(COC3CCCCO3)C2C1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4aS,7R,7aS)-7-methyl-6-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O10 |
| Scaffold Graph Node Bond Level | O=C1CC2COC=C(COC3CCCCO3)C2C1 |
| Inchi Key | XKQWFBQKSSYGBS-WPHWWJDCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | ebuloside |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O[C@H]1CCC(C)=CO1, CC(C)=O, CO, CO[C@@H](C)OC |
| Compound Name | Ebuloside |
| Exact Mass | 444.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 444.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H32O10/c1-9(2)4-15(24)31-20-16-10(3)13(23)5-12(16)11(7-28-20)8-29-21-19(27)18(26)17(25)14(6-22)30-21/h7,9-10,12,14,16-22,25-27H,4-6,8H2,1-3H3/t10-,12+,14+,16+,17+,18-,19+,20-,21+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2OC(=O)CC(C)C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sambucus Ebulus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729