Vanilloside
PubChem CID: 6452133
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Glucovanillin, 494-08-6, Vanillin 4-O-b-D-Glucoside, Vanilloside, UNII-H81U1KBS6E, vanillin-d-glucoside, H81U1KBS6E, Avenein, Vanillin Glucoside, 4-(BETA-D-GLUCOPYRANOSYLOXY)-3-METHOXYBENZALDEHYDE, 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde, Vanillin 4-O-beta-D-glucoside, DTXSID00197782, 4-(beta-D-Glucopyranosyloxy)-3-methoxy-benzaldehyde, Benzaldehyde, 4-(beta-D-glucopyranosyloxy)-3-methoxy-, 3-Methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde, Glucovanillin - Natural, vanillin-O-beta-d-glucopyranoside, Glucovanillin - Synthetic, GLUCOVANILLIN [MI], Vanillin 4-O-?-D-Glucoside, SCHEMBL1646303, DTXCID60120273, CHEBI:179508, 4-o-(beta-d-glucopyranosyl)vanillin, VANILLIN beta-D-GLUCOPYRANOSIDE, AKOS016010249, DS-5749, MG66011, VANILLIN .BETA.-D-GLUCOPYRANOSIDE, DA-58956, XG161401, VANILLIN-4-O-beta-D-GLUCOPYRANOSIDE, VANILLIN-O-.BETA.-D-GLUCOPYRANOSIDE, VANILLIN-4-O-.BETA.-D-GLUCOPYRANOSIDE, C19808, C75308, Q27279742, 4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYBENZALDEHYDE, BENZALDEHYDE, 4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXY-, 4-(b-D-Glucopyranosyloxy)-3-methoxybenzaldehyde, Vanillin 4-O-b-D-glucoside, 3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)benzaldehyde |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6OC))))C=O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O8 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Inchi Key | LPRNQMUKVDHCFX-RKQHYHRCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | glucovanillin |
| Esol Class | Very soluble |
| Functional Groups | CO, cC=O, cOC, cO[C@@H](C)OC |
| Compound Name | Vanilloside |
| Exact Mass | 314.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 314.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075