Record Information
Version1.0
Creation date2010-04-08 22:10:57 UTC
Update date2019-11-26 03:09:11 UTC
Primary IDFDB013869
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCryptotanshinone
DescriptionCryptotanshinone belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones. Based on a literature review a significant number of articles have been published on Cryptotanshinone.
CAS Number35825-57-1
Structure
Thumb
Synonyms
SynonymSource
(-)-CryptotanshinoneHMDB
CryptotanshinoneMeSH
(-)-cryptotanshinonebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0098 g/LALOGPS
logP4.32ALOGPS
logP3.89ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity86.41 m³·mol⁻¹ChemAxon
Polarizability33.22 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H20O3
IUPAC name6,6,14-trimethyl-12-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),2(7),8,11(15)-tetraene-16,17-dione
InChI IdentifierInChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3
InChI KeyGVKKJJOMQCNPGB-UHFFFAOYSA-N
Isomeric SMILESCC1COC2=C1C(=O)C(=O)C1=C2C=CC2=C1CCCC2(C)C
Average Molecular Weight296.3603
Monoisotopic Molecular Weight296.141244506
Classification
Description Belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentTanshinones, isotanshinones, and derivatives
Alternative Parents
Substituents
  • Tanshinone skeleton
  • 11-oxosteroid
  • 12-oxosteroid
  • Oxosteroid
  • Delta-5-steroid
  • Delta-7-steroid
  • 15-oxasteroid
  • Steroid
  • Phenanthrene
  • Naphthofuran
  • Naphthoquinone
  • Naphthalene
  • Tetralin
  • Aryl ketone
  • Quinone
  • Benzenoid
  • Vinylogous ester
  • Dihydrofuran
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.00%; H 6.80%; O 16.20%DFC
Melting PointMp 182°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]21D -91.4 (CHCl3)DFC
Spectroscopic UV Data447 () (EtOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCryptotanshinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-1290000000-f7743f6d06f474b84ea0Spectrum
Predicted GC-MSCryptotanshinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCryptotanshinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-6c008adace2f8f56e0f4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6s-2290000000-ec20e442b4567e2f6f11Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6930000000-d08515026608b82d6a54Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-cd3cc2fb7ff68d188783Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-8c45a9b3b1be6fcdf320Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gw0-1390000000-5cd643541f2f8a50cfbeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-227502f8cadf6b5e8f26Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-8219942a4fecc9126f24Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-0190000000-0e5b44be65a2a7a226ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-db72210c281b6deac77dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0090000000-cc16cf326343e6a2f756Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00n0-0190000000-001e2e19034ee4a15c10Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID160254
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35220
CRC / DFC (Dictionary of Food Compounds) IDJJG73-F:JJG74-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00031697
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
FoodReference
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