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Record Information
Version2.0
Created at2022-09-07 20:35:13 UTC
Updated at2022-09-07 20:35:13 UTC
NP-MRD IDNP0255921
Secondary Accession NumbersNone
Natural Product Identification
Common Name(11r)-1,3,7,8-tetrahydroxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11h-5,10-dioxatetraphen-12-one
Description(11R)-1,3,7,8-tetrahydroxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. (11r)-1,3,7,8-tetrahydroxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11h-5,10-dioxatetraphen-12-one is found in Artocarpus altilis and Artocarpus chama. Based on a literature review very few articles have been published on (11R)-1,3,7,8-tetrahydroxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC25H24O7
Average Mass436.4600 Da
Monoisotopic Mass436.15220 Da
IUPAC Name(11R)-1,3,7,8-tetrahydroxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one
Traditional Name(11R)-1,3,7,8-tetrahydroxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11H-5,10-dioxatetraphen-12-one
CAS Registry NumberNot Available
SMILES
CC(C)=CCC1=C2OC3=C([C@H](OC4=CC(O)=C(O)C=C34)C=C(C)C)C(=O)C2=C(O)C=C1O
InChI Identifier
InChI=1S/C25H24O7/c1-11(2)5-6-13-15(26)9-18(29)21-23(30)22-20(7-12(3)4)31-19-10-17(28)16(27)8-14(19)25(22)32-24(13)21/h5,7-10,20,26-29H,6H2,1-4H3/t20-/m1/s1
InChI KeyHEXPWLIZWQZUCB-HXUWFJFHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artocarpus altilisLOTUS Database
Artocarpus chamaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassPyranoflavonoids
Direct ParentPyranoflavonoids
Alternative Parents
Substituents
  • Pyranoflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxacycle
  • Polyol
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP5.03ChemAxon
pKa (Strongest Acidic)6.35ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity122.26 m³·mol⁻¹ChemAxon
Polarizability45.98 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162914886
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]