6-O-(e)-p-coumaroyl glucopyranose
PubChem CID: 10087731
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| Compound Synonyms | CHEMBL3590582, 6-O-(e)-p-coumaroyl glucopyranose |
|---|---|
| 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)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=C/C=C/cccccc6))O)))))))OC[C@H]OCO)[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCCO1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O8 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCCO1 |
| Inchi Key | GKUSDFCBGXFHIL-CXXZEMTDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 6-o-(e)-p-coumaroyl glucopyranose |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)O, c/C=C/C(=O)OC, cO |
| Compound Name | 6-O-(e)-p-coumaroyl glucopyranose |
| 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 |
| Inchi | InChI=1S/C15H18O8/c16-9-4-1-8(2-5-9)3-6-11(17)22-7-10-12(18)13(19)14(20)15(21)23-10/h1-6,10,12-16,18-21H,7H2/b6-3+/t10-,12-,13+,14-,15?/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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