3a-hydroxy-3,5a,9-trimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID: 14733721
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCC(CC4CCCCC4)CC3C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | OCCOCOCCCCC=C6C))COC=O)CC5CC9))O))C))))))C))))))CCC6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC3CCC(OC4CCCCO4)CC3C2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3a-hydroxy-3,5a,9-trimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O9 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC3CCC(OC4CCCCO4)C=C3C2O1 |
| Inchi Key | XJIHHYMEBKDQFZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | spilanthene |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=C(C)C, CO, COC(C)=O, COC(C)OC |
| Compound Name | 3a-hydroxy-3,5a,9-trimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one |
| Exact Mass | 428.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 428.5 |
| Gi Absorption | False |
| 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/C21H32O9/c1-9-11(28-19-16(25)15(24)14(23)12(8-22)29-19)4-5-20(3)6-7-21(27)10(2)18(26)30-17(21)13(9)20/h10-12,14-17,19,22-25,27H,4-8H2,1-3H3 |
| Smiles | CC1C(=O)OC2C1(CCC3(C2=C(C(CC3)OC4C(C(C(C(O4)CO)O)O)O)C)C)O |
| 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 Acmella Oleracea (Plant) Rel Props:Reference:ISBN:9780387706375