Epiisorosmanol
precursor
Showing entry for Epiisorosmanol
Identification
- PhytoHub ID
- PHUB002038
- Name
- Epiisorosmanol
- Systematic Name
- Not Available
- Synonyms
- 6beta-Hydroxycarnosol
- CAS Number
- Not Available
- Average Mass
- 346.423
- Monoisotopic Mass
- 346.178023937
- Chemical Formula
- C20H26O5
- IUPAC Name
- (1R,8R,9S,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one
- InChI Key
- UXVPWKDITRJELA-WWNBULGVSA-N
- InChI Identifier
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/t15-,16-,17+,20+/m1/s1
- SMILES
CC(C)C1=C(O)C(O)=C2C(=C1)[C@H]1OC(=O)[C@@]22CCCC(C)(C)[C@@H]2[C@@H]1O
- Structure
Structure for Epiisorosmanol
Calculated Properties
- Solubility (ALOGPS)
- 7.74e-01 g/l
- LogS (ALOGPS)
- -2.65
- LogP (ALOGPS)
- 3.23
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 86.99000000000001
- Refractivity
- 92.71359999999997
- Polarizability
- 37.30616183089765
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.3460793334908083
- pKa (strongest acidic)
- 9.17673808522416
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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", "2-benzopyrans", "Carbonyl compounds", "Carboxylic acid esters", "Cumenes", "Delta valerolactones", "Diterpenoids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenanthrenes and derivatives", "Polyols", "Secondary alcohols", "Tetralins"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-4-unsubstituted benzenoid", "2-benzopyran", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cumene", "Delta valerolactone", "Delta_valerolactone", "Diterpene lactone", "Diterpenoid", "Hydrocarbon derivative", "Isochromane", "Lactone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenanthrene", "Phenol", "Polyol", "Secondary alcohol", "Tetralin"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Rosemary | Herbs and Spices | 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