Phenylethyl beta-D-glucopyranoside
PubChem CID: 11289099
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| Compound Synonyms | 18997-54-1, Phenylethyl beta-D-glucopyranoside, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol, (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-phenethoxytetrahydro-2H-pyran-3,4,5-triol, 2-Phenylethyl-beta-glucopyranoside, DTXSID801303726, 2-phenylethyl beta-D-glucopyranoside, b-Phenylethyl b-D-Glucoside, Phenylethyl 2-Glucoside, 2-Phenylethyl b-D-glucopyranoside, Phenylethyl b-D-glucopyranoside, , A-Phenylethyl, A-D-Glucoside, CHEMBL510617, MEGxp0_000929, SCHEMBL8843011, ACon1_001188, CHEBI:182253, Phenylethyl-beta-D-glucopyranoside, DTXCID301733756, Phenylethyl I(2)-D-glucopyranoside, 2-phenylethyl-beta-d-glucopyranoside, beta -Phenylethyl beta -D-Glucoside, AKOS027327179, 2-Phenylethyl O-beta-D-Glucopyranoside, FS-8496, MP15471, NCGC00169593-01, NCGC00169593-02, DB-228239, G78695, BRD-K59028558-001-01-0, 2-Phenylethyl beta-D-glucopyranoside, >=95% (LC/MS-ELSD) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Phenylethanoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCcccccc6)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(CCOC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O6 |
| Scaffold Graph Node Bond Level | c1ccc(CCOC2CCCCO2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MLRIJUWUQTVDQE-RKQHYHRCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.707 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.202 |
| Synonyms | 2-phenylethyl-beta-d-glucopyranoside, 2-phenylethyl-β-d-glucopyranoside, beta-phenethyl-1-beta-d-glucopyranoside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC |
| Compound Name | Phenylethyl beta-D-glucopyranoside |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 284.3 |
| 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 |
| Esol | -1.0600096 |
| Inchi | InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11-,12+,13-,14-/m1/s1 |
| Smiles | C1=CC=C(C=C1)CCO[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 |
| Np Classifier Superclass | Phenylethanoids (C6-C2) |
- 1. Outgoing r'ship
FOUND_INto/from Acer Carpinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Ludoviciana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Asclepias Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Baccharis Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bonnetia Dinizii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788185042138 - 9. Outgoing r'ship
FOUND_INto/from Cleistopholis Staudtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dipteryx Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Echinacea Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Galium Dasypodum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Glycosmis Ovoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Helichrysum Lepidissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Helleborus Multifidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Hopea Utilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Hypericum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Hypericum Sikokumontanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Leuzea Centauroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Litsea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Expansum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Osmorhiza Aristata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Osyris Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Polymnia Uvedalia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Psychotria Serpens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Pycnandra Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Raukaua Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:ISBN:9788172363178 - 30. Outgoing r'ship
FOUND_INto/from Scabiosa Succisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Stipa Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Vernonia Anisochaetoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Veronica Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all