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Showing Compound Phytocassane C (FDB020932)

Record Information
Version1.0
Creation date2010-04-08 22:15:21 UTC
Update date2019-11-26 03:19:39 UTC
Primary IDFDB020932
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhytocassane C
DescriptionPhytocassane C belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. Based on a literature review a small amount of articles have been published on Phytocassane C.
CAS Number166547-23-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.61ALOGPS
logP2.76ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)14.31ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity92.32 m³·mol⁻¹ChemAxon
Polarizability36.82 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H30O3
IUPAC name2-ethenyl-5,7-dihydroxy-1,4b,8,8-tetramethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-4-one
InChI IdentifierInChI=1S/C20H30O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3
InChI KeyYQESGDRIAQDEQE-UHFFFAOYSA-N
Isomeric SMILESCC1C2CCC3C(C)(C)C(O)CC(O)C3(C)C2C(=O)C=C1C=C
Average Molecular Weight318.4504
Monoisotopic Molecular Weight318.219494826
Classification
Description Belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentIsocopalane and spongiane diterpenoids
Alternative Parents
Substituents
  • Isocopalane diterpenoid
  • Phenanthrene
  • Hydrophenanthrene
  • Cyclohexenone
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPhytocassane C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ff0-0392000000-a8d822d7d2d444d61c4bSpectrum
Predicted GC-MSPhytocassane C, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-3038900000-af4e077e6e484aa9cf1fSpectrum
Predicted GC-MSPhytocassane C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0039000000-51a4cab4cd414fb741fb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-4195000000-5c4242d132a96994bac52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f8m-9570000000-e2e08a06913ad26664c62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0059000000-b53a87f43e75e36509de2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0098000000-e36621f016b35a7354f92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f7a-0192000000-ad013d4e9baa00ce7aae2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0029000000-067b0b04d836b8ce04ad2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1192000000-ffbac82c731cae51d59b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-3490000000-3a34c6f7ff80e9d56b392021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-062ad2a35e11d303cf232021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0039000000-015b6cd10afc170b138c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbi-0195000000-4c92a65292e0d46bdeda2021-09-23View Spectrum
NMRNot Available
ChemSpider ID24785459
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41058
CRC / DFC (Dictionary of Food Compounds) IDNGS82-M:NGS83-N
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00034142
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.