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Record Information
Version2.0
Created at2020-12-09 00:56:46 UTC
Updated at2021-07-15 16:47:24 UTC
NP-MRD IDNP0003795
Secondary Accession NumbersNone
Natural Product Identification
Common NameDiploptene
Provided ByNPAtlasNPAtlas Logo
Description(1S,2S,5R,6S,9R,10S,13S,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). Diploptene is found in Abietinella abietina, Adiantum capillus-veneris, Adiantum edgeworthii, Aleuritopteris kuhnii, Alsophila spinulosa, Cheiropleuria bicuspis, Davallia mariesii, Dryopteris crassirhizoma, Frankia sp., Goniophlebium mengtzeense, Oleandra wallichii, Pleopeltis polypodioides, Plicanthus hirtellus, Polypodium aureum, Polypodium formosanum, Polypodium subpetiolatum, Polypodium virginianum, Pyrrosia lingua, Pyrrosia petiolosa, Streptomyces thermocarboxydus and Wettsteinia inversa. Based on a literature review very few articles have been published on (1S,2S,5R,6S,9R,10S,13S,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H50
Average Mass410.7300 Da
Monoisotopic Mass410.39125 Da
IUPAC Name(1S,2S,5R,6S,9R,10S,13S,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane
Traditional Name(1S,2S,5R,6S,9R,10S,13S,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane
CAS Registry NumberNot Available
SMILES
CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C
InChI Identifier
InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22-,23+,24+,25+,27-,28+,29+,30+/m1/s1
InChI KeyHHXYJYBYNZMZKX-WALHWGODSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abietinella abietinaLOTUS Database
Adiantum capillus-venerisLOTUS Database
Adiantum edgeworthiiLOTUS Database
Aleuritopteris kuhniiLOTUS Database
Alsophila spinulosaLOTUS Database
Cheiropleuria bicuspisLOTUS Database
Davallia mariesiiLOTUS Database
Dryopteris crassirhizomaLOTUS Database
Frankia sp.NPAtlas
Goniophlebium mengtzeenseLOTUS Database
Oleandra wallichiiLOTUS Database
Pleopeltis polypodioidesLOTUS Database
Plicanthus hirtellusLOTUS Database
Polypodium aureumLOTUS Database
Polypodium formosanumLOTUS Database
Polypodium subpetiolatumLOTUS Database
Polypodium virginianumLOTUS Database
Pyrrosia linguaLOTUS Database
Pyrrosia petiolosaLOTUS Database
Streptomyces thermocarboxydusLOTUS Database
Wettsteinia inversaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30).
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassHopanoids
Direct ParentHopanoids
Alternative Parents
Substituents
  • Triterpenoid
  • Hopane-skeleton
  • 14-alpha-methylsteroid
  • Steroid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • 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
logP6.91ALOGPS
logP8.68ChemAxon
logS-6.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity129.39 m³·mol⁻¹ChemAxon
Polarizability53.11 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA002927
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78436579
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583910
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References