3,4,9-Trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one
PubChem CID: 11996616
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| Compound Synonyms | 3,4,9-Trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one, 93780-80-4, 6,11,12-Trihydroxy-8,11,13-abietatrien-20,7-olide, SCHEMBL12574307, TDA78080, 3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Description | Constituent of Rosmarinus officinalis (rosemary). Isorosmanol is found in herbs and spices, rosemary, and common sage. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 3.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | True |
| Subclass | Terpene lactones |
| Molecular Formula | C20H26O5 |
| Inchi Key | UXVPWKDITRJELA-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 6,11,12-Trihydroxy-8,11,13-abietatrien-20,7-olide, Isorosmanol |
| Compound Name | 3,4,9-Trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one |
| Kingdom | Organic compounds |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C3C(C4C2(CCCC4(C)C)C(=O)O3)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Diterpene lactones |
- 1. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all