16-Hydroxycarnosol
precursor
Showing entry for 16-Hydroxycarnosol
Identification
- PhytoHub ID
- PHUB002040
- Name
- 16-Hydroxycarnosol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 346.423
- Monoisotopic Mass
- 346.178023937
- Chemical Formula
- C20H26O5
- IUPAC Name
- (1R)-3,4-dihydroxy-5-(1-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one
- InChI Key
- MWLHJCBZAWPKEY-FXYJVSRZSA-N
- InChI Identifier
InChI=1S/C20H26O5/c1-10(9-21)11-7-12-13-8-14-19(2,3)5-4-6-20(14,18(24)25-13)15(12)17(23)16(11)22/h7,10,13-14,21-23H,4-6,8-9H2,1-3H3/t10?,13?,14?,20-/m1/s1
- SMILES
CC(CO)C1=C(O)C(O)=C2C(=C1)C1CC3C(C)(C)CCC[C@]23C(=O)O1
- Structure
Structure for 16-Hydroxycarnosol
Calculated Properties
- Solubility (ALOGPS)
- 1.46e-01 g/l
- LogS (ALOGPS)
- -3.37
- LogP (ALOGPS)
- 3.05
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 2
- Polar Surface Area
- 86.99000000000001
- Refractivity
- 93.2808
- Polarizability
- 37.23309227775386
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.67237343164975
- pKa (strongest acidic)
- 9.119295817105517
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 44566424
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", "Delta valerolactones", "Diterpenoids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenanthrenes and derivatives", "Primary 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", "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", "Primary alcohol", "Tetralin"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
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