1-O-(4-Coumaroyl)-beta-D-glucose
PubChem CID: 14158117
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| Compound Synonyms | 7139-64-2, 1-O-(4-Coumaroyl)-beta-D-glucose, p-Coumaroyl-b-D-glucose, p-coumaroyl glucose, 1-O-(4-hydroxycinnamoyl)-beta-D-glucose, p-coumaroyl-beta-D-glucose, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, 1-O-p-Coumaroyl-, A-D-glucose, CHEBI:71498, 13080-39-2, 1-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranose, (2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (E)-3-(4-hydroxyphenyl)acrylate, beta-D-Glucopyranose, 1-(3-(4-hydroxyphenyl)-2-propenoate), beta-D-Glucose 1-(p-hydroxycinnamate), CHEMBL464612, SCHEMBL20959521, ACon1_001353, 1-O-(4-coumaroyl)-beta-glucose, 1-O-(4-coumaroyl)-beta-D-glucoside, FS-8557, HY-W411439, MC71950, NCGC00180595-01, trans-p-Coumaroyl beta-D-glucopyranoside, 1-O-(trans-4-coumaroyl)-beta-D-glucose, CS-0523837, Q27139663, 1-O-(4-Hydroxycinnamoyl)-b-D-glucose, 1-O-(4-Coumaroyl)-b-D-glucose |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| 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))O)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Trans-p-coumaroyl beta-d-glucopyranoside, also known as 1-O-(4-hydroxycinnamoyl)-beta-D-glucose or 1-O-(4-coumaroyl)-&beta, -D-glucoside, is a member of the class of compounds known as hydroxycinnamic acid glycosides. Hydroxycinnamic acid glycosides are glycosylated hydoxycinnamic acids derivatives. Trans-p-coumaroyl beta-d-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Trans-p-coumaroyl beta-d-glucopyranoside can be found in tea, which makes trans-p-coumaroyl beta-d-glucopyranoside a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCCO1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| 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-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O8 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSNCQKUYZOSARM-QVLXMGEUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -0.891 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.089 |
| Synonyms | (-)-trans-p-Coumaroyl beta-D-glucopyranoside, 1-o-p-coumaroyl-beta-d-glucose |
| Esol Class | Very soluble |
| Functional Groups | CO, c/C=C/C(=O)O[C@@H](C)OC, cO |
| Compound Name | 1-O-(4-Coumaroyl)-beta-D-glucose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 326.3 |
| 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 | -1.3670096782608694 |
| Inchi | InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1 |
| Smiles | C1=CC(=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 Adenopeltis Colliguaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
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FOUND_INto/from Bituminaria Bituminosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
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FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 14. Outgoing r'ship
FOUND_INto/from Dalbergia Stipulacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
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FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 25. Outgoing r'ship
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FOUND_INto/from Salacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
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