1alpha-O-Methylquassin
PubChem CID: 85102744
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| Compound Synonyms | 1alpha-O-Methylquassin, 1a-O-Methylquassin, CHEBI:175241, 3,4,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-11,16-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC(C)C3C4CCCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=CCC)CCC6OC)))C)CC=O)C=CCC6CC%10)OC=O)C6))))C)))C))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Quassia amara (Surinam quassia) |
| Scaffold Graph Node Level | OC1CC2CCC(O)C3C4CCCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-11,16-dione |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H32O6 |
| Scaffold Graph Node Bond Level | O=C1CC2C=CC(=O)C3C4CC=CCC4CC(O1)C23 |
| Inchi Key | YHEQIRIWAKHQFI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 1a-O-Methylquassin, 1Α-O-methylquassin, 1alpha-o-methylquassin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)OC, COC, COC(C(C)=O)=C(C)C, COC(C)=O |
| Compound Name | 1alpha-O-Methylquassin |
| Kingdom | Organic compounds |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Gi Absorption | True |
| 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/C23H32O6/c1-11-8-15(26-5)21(28-7)23(4)13(11)9-16-22(3)14(10-17(24)29-16)12(2)19(27-6)18(25)20(22)23/h8,11,13-14,16,20-21H,9-10H2,1-7H3 |
| Smiles | CC1C=C(C(C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Quassinoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Quassia Amara (Plant) Rel Props:Reference:ISBN:9788185042145