HOPS, EXTRACT (HUMULUS LUPULUS L.) (CHEM006024)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:09:11 UTC
Update Date2016-11-09 01:09:39 UTC
Accession NumberCHEM006024
Identification
Common NameHOPS, EXTRACT (HUMULUS LUPULUS L.)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC61H88O8
Average Molecular Mass949.367 g/mol
Monoisotopic Mass948.648 g/mol
CAS Registry Number8060-28-4
IUPAC Name(4E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene; 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-en-1-yl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one; 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
Traditional Name(4E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene; 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-en-1-yl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one; 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
SMILES[H]\C1=C2/CC/C/2=C(C)/CC\C([H])=C(C)\C1.CC(C)CC(=C)C1=C(O)C(CC=C(C)C)=C(O)C(O)(CC=C(C)C)C1=O.CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChI IdentifierInChI=1S/C26H38O4.C22H32O4.C13H18/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6;1-13(2)8-9-17-19(23)18(16(7)12-15(5)6)21(25)22(26,20(17)24)11-10-14(3)4;1-10-4-3-5-11(2)13-9-8-12(13)7-6-10/h9,11-12,19,28-29H,10,13-15H2,1-8H3;8,10,15,23-24,26H,7,9,11-12H2,1-6H3;4,7H,3,5-6,8-9H2,1-2H3/b;;10-4+,12-7-,13-11-
InChI KeyWOFBPYVSLWNDPQ-QRWYWQJBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Acyloin
  • Vinylogous acid
  • Tertiary alcohol
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic ketone
  • Ketone
  • Polyol
  • Enol
  • Organic oxygen compound
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Olefin
  • Carbonyl group
  • Alcohol
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkNot Available
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 Solubility0.0091 g/LALOGPS
logP4.34ALOGPS
logP6.12ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.63ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity128.61 m³·mol⁻¹ChemAxon
Polarizability48.71 ųChemAxon
Number of Rings4ChemAxon
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, Negativesplash10-0002-0000000009-3873901b4936ac5858afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000000009-3873901b4936ac5858afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000000009-3873901b4936ac5858afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-48f5d9797c0e1cf31b2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-48f5d9797c0e1cf31b2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000009-48f5d9797c0e1cf31b2cSpectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6850842
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available