(3aS,5aR,6R,9R,9aS,9bS)-5a-methyl-3-methylidene-2-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-carbaldehyde
PubChem CID: 15628117
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCC3C(CC4CCCCC4)CCCC32)C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=C[C@@H]CC[C@H][C@][C@H]6[C@H]OC=O)C=C)[C@@H]5CC9))))))))C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCC1C(OC3CCCCO3)CCCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3aS,5aR,6R,9R,9aS,9bS)-5a-methyl-3-methylidene-2-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-carbaldehyde |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O9 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC1C(OC3CCCCO3)CCCC12 |
| Inchi Key | KNNCRAFUQKPIRD-UWRNWCSGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | sonchuside e |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC=O, CO, CO[C@@H](C)OC |
| Compound Name | (3aS,5aR,6R,9R,9aS,9bS)-5a-methyl-3-methylidene-2-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-carbaldehyde |
| Exact Mass | 426.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 426.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h7,10-18,20,23-26H,1,3-6,8H2,2H3/t10-,11-,12+,13+,14+,15+,16-,17+,18-,20-,21-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@@H](CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=O)OC(=O)C3=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sonchus Asper (Plant) Rel Props:Reference:ISBN:9788185042145