Coriandrone D
PubChem CID: 131750936
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| Compound Synonyms | Coriandrone D, CHEBI:185370, [3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate, 3-Hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)-3-methylbutan-2-yl acetate |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Description | Constituent of Coriandrum sativum (coriander) (Umbelliferae). Coriandrone D is found in coriander and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate |
| Nih Violation | False |
| Class | Benzopyrans |
| Xlogp | 2.6 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | 2-benzopyrans |
| Molecular Formula | C18H24O7 |
| Inchi Key | ZSKZYWHCOISHNI-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 3-Hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)-3-methylbutan-2-yl acetic acid |
| Compound Name | Coriandrone D |
| Kingdom | Organic compounds |
| Exact Mass | 352.152 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 352.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C18H24O7/c1-9-6-11-7-13(23-5)12(16(20)15(11)17(21)24-9)8-14(18(3,4)22)25-10(2)19/h7,9,14,20,22H,6,8H2,1-5H3 |
| Smiles | CC1CC2=CC(=C(C(=C2C(=O)O1)O)CC(C(C)(C)O)OC(=O)C)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 2-benzopyrans |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all