Np mrd loader

Record Information
Version2.0
Created at2024-04-29 21:50:12 UTC
Updated at2024-11-01 01:37:08 UTC
NP-MRD IDNP0332853
Natural Product DOIhttps://doi.org/10.57994/2131
Secondary Accession NumbersNone
Natural Product Identification
Common Namegoondansamycin B
DescriptionGoondansamycin B belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on goondansamycin B.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC25H33NO7
Average Mass459.5390 Da
Monoisotopic Mass459.22570 Da
IUPAC Name(2S,3R,4E,7S,9S)-14-hydroxy-2-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-3,5,7,9-tetramethyl-17-oxa-11-azatricyclo[7.6.2.0^{12,16}]heptadeca-1(16),4,12,14-tetraene-8,10-dione
Traditional Name(2S,3R,4E,7S,9S)-14-hydroxy-2-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-3,5,7,9-tetramethyl-17-oxa-11-azatricyclo[7.6.2.0^{12,16}]heptadeca-1(16),4,12,14-tetraene-8,10-dione
CAS Registry NumberNot Available
SMILES
C[C@H]1O[C@@H](CC[C@H]1O)O[C@H]1[C@H](C)\C=C(C)\C[C@H](C)C(=O)[C@]2(C)OC3=C1C=C(O)C=C3NC2=O
InChI Identifier
InChI=1S/C25H33NO7/c1-12-8-13(2)21(32-20-7-6-19(28)15(4)31-20)17-10-16(27)11-18-22(17)33-25(5,24(30)26-18)23(29)14(3)9-12/h8,10-11,13-15,19-21,27-28H,6-7,9H2,1-5H3,(H,26,30)/b12-8+/t13-,14+,15-,19-,20-,21+,25+/m1/s1
InChI KeyHKAPQZPDTJEMCS-MQXUXMJSSA-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 Han2024-04-29View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)jianying.han@uq.edu.auThe University of QueenslandJianying Han2024-04-29View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)jianying.han@uq.edu.auThe University of QueenslandJianying Han2024-04-29View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)jianying.han@uq.edu.auThe University of QueenslandJianying Han2024-04-29View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)jianying.han@uq.edu.auThe University of QueenslandJianying Han2024-04-29View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)jianying.han@uq.edu.auThe University of QueenslandJianying Han2024-04-29View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)jianying.han@uq.edu.auThe University of QueenslandJianying Han2024-04-29View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp.
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTerpene glycosides
Alternative Parents
Substituents
  • Terpene glycoside
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Benzoxazinone
  • Benzoxazine
  • Benzomorpholine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Oxazinane
  • Oxane
  • N-acyl-amine
  • Morpholine
  • Fatty amide
  • Secondary alcohol
  • Lactam
  • Ketone
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen 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
logP3.74ChemAxon
pKa (Strongest Acidic)9.43ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area114.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity123.24 m³·mol⁻¹ChemAxon
Polarizability48.5 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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