Eugenyl glucoside
PubChem CID: 3084296
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| Compound Synonyms | Eugenyl glucoside, Citrusin C, 18604-50-7, UNII-TF6DX3Y0J8, TF6DX3Y0J8, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol, beta-D-Glucopyranoside, 2-methoxy-4-(2-propenyl)phenyl, CHEMBL463487, eugenol O-beta-d-glucopyranoside, Eugenol glucoside, Citrusin, eugenol beta-glucoside, EUGENYL GLUCOSIDE TH, eugenyl beta-D-glucopyranoside, SCHEMBL3613061, eugenyl-O-beta-D-glucopyranoside, DTXSID201318555, BDBM50379287, HY-N12517, AKOS040735496, FS-8488, NCGC00385694-01, XE182726, EUGENYL O-.BETA.-D-GLUCOPYRANOSIDE, CS-0927894, NS00125884, EUGENYL .BETA.-D-GLUCOPYRANOSIDEPHENYL, Q27289939, 2-Methoxy-4-(2-propen-1-yl)phenyl-O-?-D-glucopyranoside, GLUCOPYRANOSIDE, 4-ALLYL-2-METHOXYPHENYL, .BETA.-D-, .BETA.-D-GLUCOPYRANOSIDE, 2-METHOXY-4-(2-PROPENYL)PHENYL, (2S,3R,4S,5S,6R)-2-(4-Allyl-2-methoxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCcccccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Eugenyl glucoside, also known as eugenyl beta-D-glucopyranoside, is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Eugenyl glucoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Eugenyl glucoside can be found in lemon balm, which makes eugenyl glucoside a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P07943 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O7 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VADSVXSGIFBZLI-IBEHDNSVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.731 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.511 |
| Synonyms | Eugenyl Beta-D-glucopyranoside, Eugenyl b-D-glucopyranoside, Eugenyl β-D-glucopyranoside, citrusin c, eugenol glucoside, eugenyl glucoside |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO, cOC, cO[C@@H](C)OC |
| Compound Name | Eugenyl glucoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 326.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.679282478260869 |
| Inchi | InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenolic glycosides |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Apollonias Barbujana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aquilegia Ecalcarata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Hanseniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aster Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Baccharis Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Blumea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Bonnetia Dinizii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ceanothus Velutinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Chamaecyparis Obtusa (Plant) Rel Props:Reference:ISBN:9788172362089 - 12. Outgoing r'ship
FOUND_INto/from Chlorophytum Borivilianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138 - 14. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:ISBN:9788185042145 - 15. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788185042145 - 16. Outgoing r'ship
FOUND_INto/from Dipterocarpus Dyeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
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