4H-1-Benzopyran-4-one, 7-(beta-D-galactopyranosyloxy)-6-methoxy-
PubChem CID: 189559
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| Compound Synonyms | 118423-15-7, Scopoletin beta-D-galactoside, DTXSID80922675, 4H-1-Benzopyran-4-one, 7-(beta-D-galactopyranosyloxy)-6-methoxy-, 6-Methoxy-4-oxo-4H-1-benzopyran-7-yl hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))))))))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCOC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6-methoxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O9 |
| Scaffold Graph Node Bond Level | O=c1ccoc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | ZYABBRRWIPMTME-LYYZXLFJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | scopoletin-beta-d-galactoside |
| Esol Class | Very soluble |
| Functional Groups | CO, c=O, cOC, cO[C@@H](C)OC, coc |
| Compound Name | 4H-1-Benzopyran-4-one, 7-(beta-D-galactopyranosyloxy)-6-methoxy- |
| Exact Mass | 354.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 354.31 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H18O9/c1-22-10-4-7-8(18)2-3-23-9(7)5-11(10)24-16-15(21)14(20)13(19)12(6-17)25-16/h2-5,12-17,19-21H,6H2,1H3/t12-,13+,14+,15-,16-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C(=O)C=CO2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
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