Epirosmanol
PubChem CID: 9884612
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| Compound Synonyms | EPIROSMANOL, 93380-12-2, 3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one, 3,4,8-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one, 3,4,8-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo(7.5.2.0^(1,10).0^(2,7))hexadeca-2,4,6-trien-15-one, 3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(7.5.2.01,10.02,7)hexadeca-2,4,6-trien-15-one, MEGxp0_000857, CHEBI:175400, TDA38012, DA-63230, (1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.0^{1,10.0^{2,7]hexadeca-2,4,6-trien-15-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Description | From rosemary leaves (Rosmarinus officinalis). Epirosmanol is found in many foods, some of which are cloves, pepper (spice), sweet bay, and caraway. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 3.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LCAZOMIGFDQMNC-UHFFFAOYSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Epirosmanol |
| Compound Name | Epirosmanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| 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 |
| Esol | -4.2477226 |
| Inchi | InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(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