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Record Information
Version2.0
Created at2022-09-12 08:21:14 UTC
Updated at2022-09-12 08:21:14 UTC
NP-MRD IDNP0326621
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,7,9-tris(acetyloxy)-3-methoxy-6-oxobenzo[c]chromen-1-yl acetate
Description1,4,9-Tris(acetyloxy)-3-methoxy-6-oxo-6H-benzo[c]chromen-7-yl acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 4,7,9-tris(acetyloxy)-3-methoxy-6-oxobenzo[c]chromen-1-yl acetate is found in Brachycaudus cardui. 1,4,9-Tris(acetyloxy)-3-methoxy-6-oxo-6H-benzo[c]chromen-7-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
1,4,9-Tris(acetyloxy)-3-methoxy-6-oxo-6H-benzo[c]chromen-7-yl acetic acidGenerator
Chemical FormulaC22H18O11
Average Mass458.3750 Da
Monoisotopic Mass458.08491 Da
IUPAC Name4,7,9-tris(acetyloxy)-3-methoxy-6-oxo-6H-benzo[c]chromen-1-yl acetate
Traditional Name4,7,9-tris(acetyloxy)-3-methoxy-6-oxobenzo[c]chromen-1-yl acetate
CAS Registry NumberNot Available
SMILES
COC1=CC(OC(C)=O)=C2C(OC(=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C23)=C1OC(C)=O
InChI Identifier
InChI=1S/C22H18O11/c1-9(23)29-13-6-14-18-16(31-11(3)25)8-17(28-5)20(32-12(4)26)21(18)33-22(27)19(14)15(7-13)30-10(2)24/h6-8H,1-5H3
InChI KeyXZZMGHIQKPHJOZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brachycaudus carduiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • Coumarin
  • Isocoumarin
  • Benzopyran
  • 2-benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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
logP2.74ALOGPS
logP1.2ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area140.73 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity107.93 m³·mol⁻¹ChemAxon
Polarizability44.75 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 Compound21680745
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]