Np mrd loader

Record Information
Version2.0
Created at2022-09-12 14:34:30 UTC
Updated at2022-09-12 14:34:30 UTC
NP-MRD IDNP0329812
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(4-chloro-3,6-dihydroxy-2,6,8-trimethyl-octahydro-1h-naphthalen-1-yl)penta-2,4-dienoic acid
Description5-(4-Chloro-3,6-dihydroxy-2,6,8-trimethyl-decahydronaphthalen-1-yl)penta-2,4-dienoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 5-(4-chloro-3,6-dihydroxy-2,6,8-trimethyl-decahydronaphthalen-1-yl)penta-2,4-dienoic acid.
Structure
Thumb
Synonyms
ValueSource
5-(4-Chloro-3,6-dihydroxy-2,6,8-trimethyl-decahydronaphthalen-1-yl)penta-2,4-dienoateGenerator
Chemical FormulaC18H27ClO4
Average Mass342.8600 Da
Monoisotopic Mass342.15979 Da
IUPAC Name5-(4-chloro-3,6-dihydroxy-2,6,8-trimethyl-decahydronaphthalen-1-yl)penta-2,4-dienoic acid
Traditional Name5-(4-chloro-3,6-dihydroxy-2,6,8-trimethyl-octahydro-1H-naphthalen-1-yl)penta-2,4-dienoic acid
CAS Registry NumberNot Available
SMILES
CC1CC(C)(O)CC2C(Cl)C(O)C(C)C(C=CC=CC(O)=O)C12
InChI Identifier
InChI=1S/C18H27ClO4/c1-10-8-18(3,23)9-13-15(10)12(6-4-5-7-14(20)21)11(2)17(22)16(13)19/h4-7,10-13,15-17,22-23H,8-9H2,1-3H3,(H,20,21)
InChI KeyLQERRSZNVUJFFC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Halogenated fatty acid
  • Unsaturated fatty acid
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Halohydrin
  • Chlorohydrin
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl chloride
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic 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
logP2.56ChemAxon
pKa (Strongest Acidic)4.85ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity92.26 m³·mol⁻¹ChemAxon
Polarizability37.32 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 Compound163063555
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]