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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:36 UTC
Update Date2022-03-07 02:52:10 UTC
HMDB IDHMDB0029471
Secondary Accession Numbers
  • HMDB29471
Metabolite Identification
Common NameIsocycloheterophyllin
DescriptionIsocycloheterophyllin, also known as pyrazolo(3,4-D)pyrimidine, 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. Based on a literature review very few articles have been published on Isocycloheterophyllin.
Structure
Data?1582753423
Synonyms
ValueSource
1H-Pyrazolo(3,4-D)pyrimidineHMDB
Pyrazolo(3,4-D)pyrimidineHMDB
Chemical FormulaC30H30O7
Average Molecular Weight502.555
Monoisotopic Molecular Weight502.199153314
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
CAS Registry Number49794-94-7
SMILES
CC(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 Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point231 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000593
KNApSAcK IDNot Available
Chemspider ID30776774
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71437947
PDB IDNot Available
ChEBI ID175843
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .