Armexifolin
PubChem CID: 13918461
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| Compound Synonyms | Armexifolin, (3aS)-3abeta,5,5a,6,7,9balpha-Hexahydro-6beta-hydroxy-5aalpha,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2,8(3H,4H)-dione, 1-Epiludovicin C, 1-Epi-Ludovicin C, CHEBI:174461, [3aS-(3aalpha,5abeta,6beta,9bbeta)]-3a,5,5a,6,7,9b-Hexahydro-6-hydroxy-5a,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2,8(3H,4H)-dione, 6-hydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2,8-dione, 6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzouran-2,8-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3C(C)C(C)CC3C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CC=O)OCC5CCCC6=CC)C=O)CC6O))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Tanacetum vulgare (tansy). Armexifolin is found in herbs and spices. |
| Scaffold Graph Node Level | CC1C(O)OC2C3CC(O)CCC3CCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C3=CC(=O)CCC3CCC12 |
| Inchi Key | QPXLDBMZJNDASA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | [3aS-(3aalpha,5abeta,6beta,9bbeta)]-3a,5,5a,6,7,9b-Hexahydro-6-hydroxy-5a,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2,8(3H,4H)-dione, 1-epi-Ludovicin C, 1-Epiludovicin C, Armexifolin, 1-Epi-ludovicin C, [3AS-(3aalpha,5abeta,6beta,9bbeta)]-3a,5,5a,6,7,9b-hexahydro-6-hydroxy-5a,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2,8(3H,4H)-dione, 1-epi-ludovicin c |
| Esol Class | Very soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)C(C)=C(C)C, CO |
| Compound Name | Armexifolin |
| Kingdom | Organic compounds |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9,11,13,17H,1,4-6H2,2-3H3 |
| Smiles | CC1=C2C3C(CCC2(C(CC1=O)O)C)C(=C)C(=O)O3 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Eudesmanolides, secoeudesmanolides, and derivatives |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tanacetum Vulgare (Plant) Rel Props:Reference:ISBN:9788172363093