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Record Information
Version2.0
Created at2021-01-06 08:49:17 UTC
Updated at2021-07-15 17:42:40 UTC
NP-MRD IDNP0023779
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhaffiaol
Provided ByNPAtlasNPAtlas Logo
Description Phaffiaol is found in Phaffia sp. and Leptolyngbya ectocarpi. Phaffiaol was first documented in 1998 (PMID: 9666180). Based on a literature review very few articles have been published on Phaffiaol.
Structure
Data?1624572182
Synonyms
ValueSource
2,4-Dimethoxy-6-heptadecylphenolMeSH
PhaffiaolMeSH
Chemical FormulaC25H44O3
Average Mass392.6240 Da
Monoisotopic Mass392.32905 Da
IUPAC Name2-heptadecyl-4,6-dimethoxyphenol
Traditional Name2-heptadecyl-4,6-dimethoxyphenol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC1=CC(OC)=CC(OC)=C1O
InChI Identifier
InChI=1S/C25H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(27-2)21-24(28-3)25(22)26/h20-21,26H,4-19H2,1-3H3
InChI KeyPCBROMAIRGVTNX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Phaffia sp.NPAtlas
Phormidium ectocarpiLOTUS Database
Species Where Detected
Species NameSourceReference
Phaffia rhodozyma ATCC 24201KNApSAcK Database
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • 4-alkoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.04ALOGPS
logP8.98ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)10.71ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity119.62 m³·mol⁻¹ChemAxon
Polarizability50.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA013975
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00016055
Chemspider ID8153445
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9977853
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Jinno S, Hata K, Shimidzu N, Okita T: Phaffiaol, a new antioxidant isolated from a yeast Phaffia rhodozyma. J Antibiot (Tokyo). 1998 May;51(5):508-11. doi: 10.7164/antibiotics.51.508. [PubMed:9666180 ]