precursor

Showing entry for Carnosol

Identification

PhytoHub ID
PHUB000008
Name
Carnosol
Systematic Name
Not Available
Synonyms
  • Picrosalvin
CAS Number
Not Available
Average Mass
330.424
Monoisotopic Mass
330.183109317
Chemical Formula
C20H26O4
IUPAC Name
Not Available
InChI Key
XUSYGBPHQBWGAD-PJSUUKDQSA-N
InChI Identifier
InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1
SMILES
CC(C)C1=CC2=C(C(O)=C1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.95e-02 g/l
LogS (ALOGPS)
-3.92
LogP (ALOGPS)
4.35
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
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", "2-benzopyrans", "Carbonyl compounds", "Carboxylic acid esters", "Delta valerolactones", "Diterpenoids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenanthrenes and derivatives", "Tetralins"]
External Descriptor Annotations
["Abietanes", "diterpenoid"]
Substituent Names
["1-hydroxy-4-unsubstituted benzenoid", "2-benzopyran", "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", "Tetralin"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)C1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum

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

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