Np mrd loader

Record Information
Version2.0
Created at2022-09-07 16:52:36 UTC
Updated at2022-09-07 16:52:36 UTC
NP-MRD IDNP0253104
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisopimara-7,15-diene
DescriptionIsopimara-7,15-diene belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Thus, isopimara-7,15-diene is considered to be an isoprenoid. isopimara-7,15-diene is found in Amphibolis antarctica, Cinnamomum burmannii, Cistus creticus, Halocarpus bidwillii, Larix gmelinii, Larix kaempferi, Pinus brutia, Pinus densiflora, Pinus nigra, Pinus sibirica, Pinus sylvestris, Prumnopitys andina and Salvia mellifera. isopimara-7,15-diene was first documented in 2004 (PMID: 15310829). Based on a literature review very few articles have been published on isopimara-7,15-diene (PMID: 34133748).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H32
Average Mass272.4760 Da
Monoisotopic Mass272.25040 Da
IUPAC Name(2S,4aS,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthrene
Traditional Nameisopimara-7,15-diene
CAS Registry NumberNot Available
SMILES
CC1(C)CCC[C@]2(C)[C@H]3CC[C@@](C)(CC3=CC[C@@H]12)C=C
InChI Identifier
InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19-,20+/m0/s1
InChI KeyVCOVNILQQQZROK-QGZVKYPTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Amphibolis antarcticaLOTUS Database
Cinnamomum burmanniLOTUS Database
Cistus creticusLOTUS Database
Halocarpus bidwilliiLOTUS Database
Larix gmeliniLOTUS Database
Larix kaempferiLOTUS Database
Pinus brutiaLOTUS Database
Pinus densifloraLOTUS Database
Pinus nigraLOTUS Database
Pinus sibiricaLOTUS Database
Pinus sylvestrisLOTUS Database
Prumnopitys andinaLOTUS Database
Salvia melliferaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Pimarane diterpenoid
  • Diterpenoid
  • Phenanthrene
  • Hydrophenanthrene
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
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
logP5.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity88.62 m³·mol⁻¹ChemAxon
Polarizability34.87 ųChemAxon
Number of Rings3ChemAxon
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 IDC00034866
Chemspider ID10254512
KEGG Compound IDC18211
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13969536
PDB IDNot Available
ChEBI ID52280
Good Scents IDNot Available
References
General References
  1. Yang R, Du Z, Qiu T, Sun J, Shen Y, Huang L: Discovery and Functional Characterization of a Diverse Diterpene Synthase Family in the Medicinal Herb Isodon lophanthoides var. Gerardiana. Plant Cell Physiol. 2021 Jun 16. pii: 6300649. doi: 10.1093/pcp/pcab089. [PubMed:34133748 ]
  2. Martin DM, Faldt J, Bohlmann J: Functional characterization of nine Norway Spruce TPS genes and evolution of gymnosperm terpene synthases of the TPS-d subfamily. Plant Physiol. 2004 Aug;135(4):1908-27. doi: 10.1104/pp.104.042028. Epub 2004 Aug 13. [PubMed:15310829 ]
  3. LOTUS database [Link]