3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate
PubChem CID: 627631
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| Compound Synonyms | (3S)-4beta-Acetoxy-3,3abeta,4,5,9abeta,9balpha-hexahydro-3beta,6,9-trimethylazuleno[4,5-b]furan-2,7-dione, Artilesin A, Austricin acetate, Matricarin (Artilesin A), SCHEMBL8959436, QONYNSMAVSRIRD-UHFFFAOYSA-N, AJ-738/21166010, 3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate, 3,6,9-Trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl acetate # |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Description | Constituent of Matricaria chamomilla (German chamomile). Matricarin is found in many foods, some of which are herbs and spices, tea, fats and oils, and german camomile. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate |
| Prediction Hob | 1.0 |
| Class | Lactones |
| Xlogp | 1.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Gamma butyrolactones |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QONYNSMAVSRIRD-UHFFFAOYSA-N |
| Fcsp3 | 0.5882352941176471 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Artilesin A, Austricin acetate, Desacetoxymatricarin, Matricarin, Artilesin a, 3,6,9-Trimethyl-2,7-dioxo-2H,3H,3ah,4H,5H,7H,9ah,9BH-azuleno[4,5-b]furan-4-yl acetic acid |
| Compound Name | 3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.3635204 |
| Inchi | InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3 |
| Smiles | CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Gamma butyrolactones |
- 1. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Source_db:cmaup_ingredients