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Record Information
Version2.0
Created at2024-09-22 06:48:22 UTC
Updated at2024-11-01 00:18:00 UTC
NP-MRD IDNP0341830
Natural Product DOIhttps://doi.org/10.57994/3316
Secondary Accession NumbersNone
Natural Product Identification
Common NameTalauromide C
DescriptionTalauromide C belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond. Based on a literature review very few articles have been published on Talauromide C.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H23NO10
Average Mass557.5110 Da
Monoisotopic Mass557.13220 Da
IUPAC Name4-[(1S,14R,24S)-9,19,24-trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),4,8(26),9,11,16,18,20(25)-octaen-6-yl]butanoic acid
Traditional Name4-[(1S,14R,24S)-9,19,24-trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),4,8(26),9,11,16,18,20(25)-octaen-6-yl]butanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12[C@H](O)[C@]3(COC(=O)C4=C3C(=C(C)C=C4O)C1=O)C1=C2C2=C(C)C=C(O)C3=C2C(=CN(CCCC(O)=O)C3=O)C1=O
InChI Identifier
InChI=1S/C30H23NO10/c1-10-6-13(32)19-18-12(8-31(28(19)39)5-3-4-15(34)35)25(36)24-21(16(10)18)22-26(37)17-11(2)7-14(33)20-23(17)30(24,27(22)38)9-41-29(20)40/h6-8,22,27,32-33,38H,3-5,9H2,1-2H3,(H,34,35)/t22-,27-,30-/m0/s1
InChI KeySDGYIOJHQIDJJW-NBTVYNQOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)zongsk@163.combengbu medical universityzong shikun2024-09-22View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)zongsk@163.combengbu medical universityzong shikun2024-09-22View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)zongsk@163.combengbu medical universityzong shikun2024-09-22View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)zongsk@163.combengbu medical universityzong shikun2024-09-22View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)zongsk@163.combengbu medical universityzong shikun2024-09-22View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)zongsk@163.combengbu medical universityzong shikun2024-09-22View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400.132200715, C2D6OS, simulated)zongsk@163.combengbu medical universityzong shikun2024-09-22View Spectrum
Species
Species of Origin
Species NameSourceReference
stipitatus
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassNaphthylisoquinolines
Direct ParentNaphthylisoquinolines
Alternative Parents
Substituents
  • Naphthylisoquinoline
  • Diterpenoid
  • Diterpene lactone
  • Isoquinolone
  • 2-benzopyran
  • Tetralin
  • Naphthalene
  • Isochromane
  • Benzopyran
  • Aryl alkyl ketone
  • Aryl ketone
  • Quinomethane
  • O-quinomethane
  • M-quinomethane
  • M-quinodimethane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexenone
  • Hydroxypyridine
  • B'-hydroxy-alpha,beta-unsaturated-ketone
  • Fatty acid ester
  • Dihydropyridine
  • Dihydropyranone
  • Fatty acyl
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Benzenoid
  • Pyridine
  • Pyran
  • N-acyl-amine
  • Dicarboxylic acid or derivatives
  • Beta-hydroxy ketone
  • Heteroaromatic compound
  • Vinylogous amide
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary carboxylic acid amide
  • Enone
  • Cyclic alcohol
  • Acryloyl-group
  • Secondary alcohol
  • Lactone
  • Lactam
  • Ketone
  • Carboxylic acid ester
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Carboxylic acid
  • 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
logP2.84ChemAxon
pKa (Strongest Acidic)3.57ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area178.74 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity143.28 m³·mol⁻¹ChemAxon
Polarizability55.11 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
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