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Record Information
Version2.0
Created at2022-09-07 18:19:32 UTC
Updated at2022-09-07 18:19:32 UTC
NP-MRD IDNP0254230
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1e,3z,6e,10e,14s)-14-isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene
Description(1E,3Z,6E,10E,14S)-3,7,11-trimethyl-14-(propan-2-yl)cyclotetradeca-1,3,6,10-tetraene belongs to the class of organic compounds known as cembrane diterpenoids. (1e,3z,6e,10e,14s)-14-isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene is found in Picea abies and Pinus sibirica. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions (1E,3Z,6E,10E,14S)-3,7,11-trimethyl-14-(propan-2-yl)cyclotetradeca-1,3,6,10-tetraene is possibly neutral.
Structure
Thumb
Synonyms
ValueSource
ThunbergenePhytoBank
(1E,3Z,6E,10E,14S)-3,7,11-Trimethyl-14-(1-methylethyl)-1,3,6,10-cyclotetradecatetraenePhytoBank
(+)-CembrenePhytoBank
(+)-ThunbergenePhytoBank
(S)-(+)-CembrenePhytoBank
1(S)-CembrenePhytoBank
ThunbergenPhytoBank
Chemical FormulaC20H32
Average Mass272.4681 Da
Monoisotopic Mass272.25040 Da
IUPAC Name(1E,3Z,6E,10E,14S)-3,7,11-trimethyl-14-(propan-2-yl)cyclotetradeca-1,3,6,10-tetraene
Traditional Name(1E,3Z,6E,10E,14S)-14-isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\C\C=C(\C)/C=C/1
InChI Identifier
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+/t20-/m0/s1
InChI KeyDMHADBQKVWXPPM-QXIQWJTQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Picea abiesLOTUS Database
Pinus sibiricaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentCembrane diterpenoids
Alternative Parents
Substituents
  • Cembrane diterpenoid
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP6.9ALOGPS
logP6.52ChemAxon
logS-5.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity95.42 m³·mol⁻¹ChemAxon
Polarizability34.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 Compound11747713
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]