methyl (1S)-8-hydroxy-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate
PubChem CID: 15726446
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCOC=CCC6CC)O)OCC6))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCOCC32)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S)-8-hydroxy-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O11 |
| Scaffold Graph Node Bond Level | C1=CC2CCOCC2C(OC2CCCCO2)O1 |
| Inchi Key | WHAPPFLYHSDHAN-YVAUHRMASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | alboside b |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(=O)C1=COC(O[C@@H](C)OC)CC1, COC(C)(C)O |
| Compound Name | methyl (1S)-8-hydroxy-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate |
| Exact Mass | 406.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 406.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H26O11/c1-17(23)10-7(3-4-26-17)8(14(22)24-2)6-25-15(10)28-16-13(21)12(20)11(19)9(5-18)27-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7?,9-,10?,11-,12+,13-,15+,16+,17?/m1/s1 |
| Smiles | CC1(C2[C@@H](OC=C(C2CCO1)C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lamium Album (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461