Np mrd loader

Record Information
Version2.0
Created at2024-08-01 00:32:41 UTC
Updated at2025-12-21 18:41:04 UTC
NP-MRD IDNP0333686
Natural Product DOIhttps://doi.org/10.57994/3165
Secondary Accession NumbersNone
Natural Product Identification
Common Namegoondomycin E
DescriptionGoondomycin E belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on goondomycin E.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC29H42O7
Average Mass502.6480 Da
Monoisotopic Mass502.29305 Da
IUPAC Name(1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,4,9,21-tetrahydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2(7),3,5,14-tetraen-8-one
Traditional Name(1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,4,9,21-tetrahydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2(7),3,5,14-tetraen-8-one
CAS Registry NumberNot Available
SMILES
C[C@H]1[C@H]2CC[C@H](C)\C=C(C)\C[C@@H](C)C[C@H](C)[C@]3(O)OC4=C(C)C(O)=C(O)C([C@H](O2)[C@H](C)[C@H]1O)=C4C3=O
InChI Identifier
InChI=1S/C29H42O7/c1-13-8-9-20-17(5)23(30)18(6)26(35-20)21-22-27(19(7)24(31)25(21)32)36-29(34,28(22)33)16(4)12-15(3)11-14(2)10-13/h10,13,15-18,20,23,26,30-32,34H,8-9,11-12H2,1-7H3/b14-10+/t13-,15+,16-,17-,18+,20+,23-,26+,29-/m0/s1
InChI KeyDERAKDZAXIVGHY-BWCAEZTKSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)jianying.han@uq.edu.auThe University of QueenslandJianying Han2024-08-01View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)jianying.han@uq.edu.auThe University of QueenslandJianying Han2024-08-01View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)jianying.han@uq.edu.auThe University of QueenslandJianying Han2024-08-01View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)jianying.han@uq.edu.auThe University of QueenslandJianying Han2024-08-01View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)jianying.han@uq.edu.auThe University of QueenslandJianying Han2024-08-01View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)jianying.han@uq.edu.auThe University of QueenslandJianying Han2024-08-01View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
  • Diterpenoid
  • Coumaran
  • Benzofuran
  • Aryl alkyl ketone
  • Aryl ketone
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Benzenoid
  • Oxane
  • Hemiketal
  • 3-furanone
  • Acyloin
  • Alpha,beta-unsaturated ketone
  • Tetrahydrofuran
  • Enone
  • Alpha-hydroxy ketone
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • 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
logP5.65ChemAxon
pKa (Strongest Acidic)7.97ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity138.89 m³·mol⁻¹ChemAxon
Polarizability55.84 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.4c00987
  2. PMID: 39589926