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Record Information
Version2.0
Created at2022-09-06 22:27:50 UTC
Updated at2022-09-06 22:27:50 UTC
NP-MRD IDNP0238970
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4s,7s,10r,11r)-4-isopropyl-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(15),5,13(16)-triene-7,10,11-triol
Description(4S,7S,10R,11R)-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]Hexadeca-1(15),5,13(16)-triene-7,10,11-triol belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. (4s,7s,10r,11r)-4-isopropyl-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(15),5,13(16)-triene-7,10,11-triol is found in Chrozophora oblongifolia. Based on a literature review very few articles have been published on (4S,7S,10R,11R)-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]Hexadeca-1(15),5,13(16)-triene-7,10,11-triol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H32O4
Average Mass336.4720 Da
Monoisotopic Mass336.23006 Da
IUPAC Name(4S,7S,10R,11R)-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(15),5,13(16)-triene-7,10,11-triol
Traditional Name(4S,7S,10R,11R)-4-isopropyl-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(15),5,13(16)-triene-7,10,11-triol
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H]1CCC2=COC(C[C@@](C)(O)[C@H](O)CC[C@](C)(O)C=C1)=C2
InChI Identifier
InChI=1S/C20H32O4/c1-14(2)16-6-5-15-11-17(24-13-15)12-20(4,23)18(21)8-10-19(3,22)9-7-16/h7,9,11,13-14,16,18,21-23H,5-6,8,10,12H2,1-4H3/t16-,18-,19-,20-/m1/s1
InChI KeyHJQCZCWDLYWBEP-VBSBHUPXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chrozophora oblongifoliaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Tertiary alcohol
  • Furan
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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
logP2.89ChemAxon
pKa (Strongest Acidic)13.52ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity96.89 m³·mol⁻¹ChemAxon
Polarizability38.21 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 Compound162910807
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]