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Record Information
Version2.0
Created at2022-04-28 23:09:33 UTC
Updated at2022-04-28 23:09:33 UTC
NP-MRD IDNP0078018
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-Microfokienoxane D
Description(1S,4S,5R,8R,13S,14R,17R,18R,20S)-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-15-en-10-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Microfokienoxane D is found in Microtropis fokienensis. Based on a literature review very few articles have been published on (1S,4S,5R,8R,13S,14R,17R,18R,20S)-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-15-en-10-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H46O3
Average Mass454.6950 Da
Monoisotopic Mass454.34470 Da
IUPAC Name(1S,4S,5R,8R,13S,14R,17R,18R,20S)-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-one
Traditional Name(1S,4S,5R,8R,13S,14R,17R,18R,20S)-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-one
CAS Registry NumberNot Available
SMILES
C[C@]1(CO)CC[C@]23CO[C@]4(C=C[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2)[C@@H]3C1
InChI Identifier
InChI=1S/C30H46O3/c1-24(2)20-7-11-27(5)21(26(20,4)10-9-23(24)32)8-12-30-22-17-25(3,18-31)13-15-29(22,19-33-30)16-14-28(27,30)6/h8,12,20-22,31H,7,9-11,13-19H2,1-6H3/t20-,21+,22+,25-,26-,27+,28-,29+,30+/m0/s1
InChI KeyMKFYXIFFFRVTBZ-LQQBYKNUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Microtropis fokienensisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Oxepane
  • Tetrahydrofuran
  • Cyclic ketone
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP4.95ALOGPS
logP5.69ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)18.22ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity132.69 m³·mol⁻¹ChemAxon
Polarizability72.63 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10167533
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11995066
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available