Acuminoside
PubChem CID: 131750855
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| Compound Synonyms | Acuminoside, CHEBI:168502, 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC2)CC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | OCCO)COCC5O))OCCOCOC/C=CCCC=CC)C)))))/C)))))CCC6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of damask rose (Rosa damascena) and wine grapes (Vitis vinifera). Geranyl apiosyl-glucoside is found in many foods, some of which are green vegetables, alcoholic beverages, herbs and spices, and fruits. |
| Scaffold Graph Node Level | C1CCC(COC2CCCO2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H36O10 |
| Scaffold Graph Node Bond Level | C1CCC(COC2CCCO2)OC1 |
| Inchi Key | RFFYIBOJHUSIGD-QPEQYQDCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | Acuminoside, Geranyl apiosyl-glucoside, acuminoside |
| Substituent Name | Terpene glycoside, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Disaccharide, Monoterpenoid, Monocyclic monoterpenoid, Fatty acyl, Oxane, Saccharide, Tertiary alcohol, Oxolane, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aliphatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C, CO, COC(C)OC |
| Compound Name | Acuminoside |
| Kingdom | Organic compounds |
| Exact Mass | 448.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H36O10/c1-12(2)5-4-6-13(3)7-8-28-19-17(25)16(24)15(23)14(31-19)9-29-20-18(26)21(27,10-22)11-30-20/h5,7,14-20,22-27H,4,6,8-11H2,1-3H3/b13-7- |
| Smiles | CC(=CCC/C(=C\COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Terpene glycosides |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all