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Record Information
Version2.0
Created at2022-09-12 03:07:43 UTC
Updated at2022-09-12 03:07:43 UTC
NP-MRD IDNP0323598
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r)-6-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-2-yl acetate
Description(2R)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl acetate belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. (2r)-6-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-2-yl acetate is found in Psorospermum corymbiferum. Based on a literature review very few articles have been published on (2R)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl acetate.
Structure
Thumb
Synonyms
ValueSource
(2R)-6-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl acetic acidGenerator
Chemical FormulaC27H32O6
Average Mass452.5470 Da
Monoisotopic Mass452.21989 Da
IUPAC Name(2R)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl acetate
Traditional Name(2R)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(O)C3=C(C[C@](C)(CC3=O)OC(C)=O)C=C2C=C1O
InChI Identifier
InChI=1S/C27H32O6/c1-15(2)7-6-8-16(3)9-10-20-21(29)12-18-11-19-13-27(5,33-17(4)28)14-22(30)23(19)26(32)24(18)25(20)31/h7,9,11-12,29,31-32H,6,8,10,13-14H2,1-5H3/b16-9+/t27-/m1/s1
InChI KeyOHXYVNOGHMREQK-FFFSVGICSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Psorospermum corymbiferumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassNot Available
Direct ParentAnthracenes
Alternative Parents
Substituents
  • Anthracene
  • 2-naphthol
  • 1-naphthol
  • Aromatic monoterpenoid
  • Monoterpenoid
  • Tetralin
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous acid
  • Carboxylic acid ester
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Polyol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP5.89ChemAxon
pKa (Strongest Acidic)7.72ChemAxon
pKa (Strongest Basic)-5.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity130.07 m³·mol⁻¹ChemAxon
Polarizability50.19 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 Compound163195412
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]