Rosmanol
precursor
Showing entry for Rosmanol
Identification
- PhytoHub ID
- PHUB002025
- Name
- Rosmanol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 330.424
- Monoisotopic Mass
- 330.183109317
- Chemical Formula
- C20H26O4
- IUPAC Name
- 3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one
- InChI Key
- VYFFPVYOQFBGNO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C20H26O4/c1-10(2)12-8-11-9-13-17-19(3,4)6-5-7-20(17,18(23)24-13)14(11)16(22)15(12)21/h8,10,13,17,21-22H,5-7,9H2,1-4H3
- SMILES
CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(C2)OC3=O
- Structure
Structure for Rosmanol
Calculated Properties
- Solubility (ALOGPS)
- 3.81e-02 g/l
- LogS (ALOGPS)
- -3.94
- LogP (ALOGPS)
- 4.28
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 66.75999999999999
- Refractivity
- 91.50609999999999
- Polarizability
- 35.84332315552557
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.050495915054732
- pKa (strongest acidic)
- 9.274013825408502
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Terpene lactones
- Direct Parent Name
- Diterpene lactones
- Alternative Parent Names
- ["1-hydroxy-4-unsubstituted benzenoids", "Benzoxepines", "Carbonyl compounds", "Carboxylic acid esters", "Diterpenoids", "Gamma butyrolactones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Phenanthrenes and derivatives", "Tetrahydrofurans", "Tetralins"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-4-unsubstituted benzenoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzoxepine", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Diterpene lactone", "Diterpenoid", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenanthrene", "Tetrahydrofuran", "Tetralin"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common oregano | Herbs and Spices | Publications | Show | |
| Rosemary | Herbs and Spices | Publications | Show | |
| Rosemary tea | Teas and herbal teas | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available