(3S)-4-acetyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
PubChem CID: 101618849
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Iridoids monoterpenoids, Secoiridoid monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=CCC6C=O)C)))CCOC6=O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1OCCC2CC(OC3CCCCO3)OCC21 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S)-4-acetyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O10 |
| Scaffold Graph Node Bond Level | O=C1OCCC2CC(OC3CCCCO3)OC=C12 |
| Inchi Key | ONWIFIWSHIQJQH-MQQNBHHUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | alboside a |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 |
| Compound Name | (3S)-4-acetyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one |
| Exact Mass | 374.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 374.34 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H22O10/c1-6(18)10-7-2-3-23-14(22)8(7)5-24-15(10)26-16-13(21)12(20)11(19)9(4-17)25-16/h5,7,9-13,15-17,19-21H,2-4H2,1H3/t7?,9-,10?,11-,12+,13-,15+,16+/m1/s1 |
| Smiles | CC(=O)C1[C@@H](OC=C2C1CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
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FOUND_INto/from Lamium Album (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461