1-O-feruloyl-beta-D-glucose
PubChem CID: 13962928
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| Compound Synonyms | 7196-71-6, 1-O-feruloyl-beta-D-glucose, 1-Feruloyl-D-glucose, 1-[3-(4-Hydroxy-3-Methoxyphenyl)-2-propenoate] beta-D-Glucopyranose, Ferulic acid acyl-, A-D-glucoside, Ferulic Acid Acyl-beta-D-glucoside, CHEBI:81321, trans-p-feruloyl-beta-D-glucopyranoside, 64625-37-2, (2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl 3-(4-hydroxy-3-methoxyphenyl)acrylate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 1-O-feruloyl-beta-glucose, 1-O-feruloyl-beta-D-glucoside, CHEMBL1778418, SCHEMBL20944781, DTXSID501289981, Ferulic acid acyl-??-D-glucoside, 1-O-(E)-feruloyl-beta-D-glucose, HY-N7715, 1-[3-(4-Hydroxy-3-Methoxyphenyl)-2-propenoate] ss-D-Glucopyranose, 1-O-[(E)-feruloyl]-beta-D-glucose, AKOS040758313, (E)-1-O-feruloyl-beta-D-glucopyranose, 1-O-(E)-Feruloyl-beta-D-glucopyranose, ferulic acid beta-D-glucopyranosyl ester, NCGC00385766-01, trans-p-Feruloyl I(2)-D-glucopyranoside, 1-O-(E)-p-feruloyl-beta-D-glucopyranose, AS-78421, 1-O-trans-feruloyl-beta-D-glucopyranoside, CS-0135611, C17759, D93553, Q27155259, (E)-4'-hydroxy-3'-methoxycinnamoyl-beta-D-glucopyranose, 1-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-beta-D-glucopyranose |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)/C=C/cccccc6)OC)))O)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Trans-p-feruloyl-beta-d-glucopyranoside, also known as 1-feruloyl-D-glucose, is a member of the class of compounds known as hydroxycinnamic acid glycosides. Hydroxycinnamic acid glycosides are glycosylated hydoxycinnamic acids derivatives. Trans-p-feruloyl-beta-d-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Trans-p-feruloyl-beta-d-glucopyranoside can be found in a number of food items such as green bell pepper, pepper (c. annuum), yellow bell pepper, and orange bell pepper, which makes trans-p-feruloyl-beta-d-glucopyranoside a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCCO1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWRQVQWBNRGGPK-PMQCXRHVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4375 |
| Logs | -1.009 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.114 |
| Synonyms | 1-feruloyl-beta-d-glucoside, 1-o-ferruloyl-beta-d-glucose, 1-o-feruloyl-beta-d-glucose |
| Esol Class | Very soluble |
| Functional Groups | CO, c/C=C/C(=O)O[C@@H](C)OC, cO, cOC |
| Compound Name | 1-O-feruloyl-beta-D-glucose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 356.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6355274 |
| Inchi | InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Aruncus Dioicus (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 7. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 8. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 9. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 10. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 12. Outgoing r'ship
FOUND_INto/from Sinoadina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279