(3aS,5aR,6R,9aS,9bS)-5a-methyl-3,9-dimethylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
PubChem CID: 13855752
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCC3C(CC4CCCCC4)CCC(C)C32)C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]CCC=C)[C@H][C@@]6C)CC[C@@H][C@@H]6OC=O)C5=C)))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC(OC2CCCCO2)C2CCC3C(C)C(O)OC3C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3aS,5aR,6R,9aS,9bS)-5a-methyl-3,9-dimethylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O8 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC1C(OC3CCCCO3)CCC(=C)C12 |
| Inchi Key | QSICJOYMTYAQST-FODMJVDISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-o-beta-d-glucopyranoside-1-hydroxy-4(15),11(13)-eudesmadien-12,6-olide, sonchuside d |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CO, CO[C@@H](C)OC |
| Compound Name | (3aS,5aR,6R,9aS,9bS)-5a-methyl-3,9-dimethylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one |
| Exact Mass | 410.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30O8/c1-9-4-5-13(28-20-17(25)16(24)15(23)12(8-22)27-20)21(3)7-6-11-10(2)19(26)29-18(11)14(9)21/h11-18,20,22-25H,1-2,4-8H2,3H3/t11-,12+,13+,14+,15+,16-,17+,18-,20-,21-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(=C)CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C3=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sonchus Asper (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Reference:ISBN:9788185042138