Isocycloheterophyllin (CHEM023191)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:53:42 UTC
Update Date2016-11-09 01:17:39 UTC
Accession NumberCHEM023191
Identification
Common NameIsocycloheterophyllin
ClassSmall Molecule
DescriptionIsocycloheterophyllin is found in fruits. Isocycloheterophyllin is a constituent of wood of Artocarpus heterophyllus (jackfruit)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1H-Pyrazolo(3,4-D)pyrimidineHMDB
Pyrazolo(3,4-D)pyrimidineHMDB
Chemical FormulaC30H30O7
Average Molecular Mass502.555 g/mol
Monoisotopic Mass502.199 g/mol
CAS Registry Number49794-94-7
IUPAC Name11,20,21-trihydroxy-7,7-dimethyl-10-(3-methylbut-2-en-1-yl)-16-(propan-2-ylidene)-2,8,17-trioxapentacyclo[12.9.0.0³,¹².0⁴,⁹.0¹⁸,²³]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
Traditional Name11,20,21-trihydroxy-7,7-dimethyl-10-(3-methylbut-2-en-1-yl)-16-(propan-2-ylidene)-2,8,17-trioxapentacyclo[12.9.0.0³,¹².0⁴,⁹.0¹⁸,²³]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
SMILESCC(C)=CCC1=C(O)C2=C(OC3=C(CC(OC4=C3C=C(O)C(O)=C4)=C(C)C)C2=O)C2=C1OC(C)(C)C=C2
InChI IdentifierInChI=1S/C30H30O7/c1-14(2)7-8-16-25(33)24-26(34)19-12-22(15(3)4)35-23-13-21(32)20(31)11-18(23)27(19)36-29(24)17-9-10-30(5,6)37-28(16)17/h7,9-11,13,31-33H,8,12H2,1-6H3
InChI KeyPNKNNRLOQYRSCW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentPyranochromenes
Alternative Parents
Substituents
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Benzoxepine
  • Chromone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Ether
  • Polyol
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0041 g/LALOGPS
logP5.6ALOGPS
logP5.95ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)8.34ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity145.36 m³·mol⁻¹ChemAxon
Polarizability55.65 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1010900000-b0b0c03557f7eaba00e2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-001i-2101019000-982482a1c0e9b75ed20eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1100980000-0e42fc16bea56bbee631Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fy2-3102910000-80919ad415418fddc10dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kxr-8509400000-29e3b447310bf122c7daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000290000-955321c35657fd2470a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000940000-3748ae91077f57867de7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00m0-9101200000-c5c90cbc8d1a8cdfaf0fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-db49500cd3a1fa636786Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000090000-db49500cd3a1fa636786Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-0090250000-016b20a41a37043153f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-27a32bd6c97a965edc44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000090000-27a32bd6c97a965edc44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-0090010000-7e9d5fac0bdd16aa0613Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0029471
FooDB IDFDB000593
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776774
ChEBI ID175843
PubChem Compound ID131750874
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.