Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one (CHEM033268)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:02:43 UTC
Update Date2016-11-09 01:20:53 UTC
Accession NumberCHEM033268
Identification
Common NameBis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one
ClassSmall Molecule
DescriptionBis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one is found in fruits. Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one is a constituent of Momordica cochinchinensis (Chinese cucumber).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[10-(4-Methoxybenzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicen-2-yl]methyl 4-methoxybenzoic acidHMDB
Chemical FormulaC46H60O7
Average Molecular Mass724.964 g/mol
Monoisotopic Mass724.434 g/mol
CAS Registry Number361475-68-5
IUPAC Name[10-(4-methoxybenzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicen-2-yl]methyl 4-methoxybenzoate
Traditional Name[10-(4-methoxybenzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate
SMILESCOC1=CC=C(C=C1)C(=O)OCC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C1CC4=O
InChI IdentifierInChI=1S/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3
InChI KeyXIPDKLJUGQQUJU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentP-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • P-methoxybenzoic acid or derivatives
  • Benzoate ester
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Alkyl aryl ether
  • Cyclohexenone
  • Dicarboxylic acid or derivatives
  • Ketone
  • Carboxylic acid ester
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility5.1e-05 g/LALOGPS
logP7.82ALOGPS
logP10.09ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)19.67ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area88.13 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity206.68 m³·mol⁻¹ChemAxon
Polarizability84.81 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-0300191600-1d5821878dbc7ca4562aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-0510491100-2945af4848be8968a7fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-1933683100-d35e7a74615d912bf85cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0200020900-f0c3fbcba6550f0ba338Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pi0-0900051500-7f896ae4475f4428fff0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-2900242100-660d4c61c4d8da6c16d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00b9-0005180900-85990474af9ef1feaaabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-0933340300-44aac61f9571494b8a19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00y3-5900710000-08fe72931818ef6230b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000000900-136430be24d6fb25c977Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-0900011400-875fd4f1f98b27a62805Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pi0-4900002200-38f6720b3c8d154f4fdcSpectrum
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 IDHMDB0039970
FooDB IDFDB019637
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014908
ChEBI ID176301
PubChem Compound ID131752773
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.