Np mrd loader

Record Information
Version2.0
Created at2025-06-28 18:17:13 UTC
Updated at2025-06-28 20:01:39 UTC
NP-MRD IDNP0351247
Natural Product DOIhttps://doi.org/10.57994/4237
Secondary Accession NumbersNone
Natural Product Identification
Common NameNorzoanbenzaldehyd
Description Norzoanbenzaldehyd was first documented in 2025 (PMID: 40490901). Based on a literature review very few articles have been published on Norzoanbenzaldehyd.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC29H33NO5
Average Mass475.5850 Da
Monoisotopic Mass475.23587 Da
IUPAC Name(1R,3S,4R,9S,12S,13S,14S)-3,6,13,14,19-pentamethyl-8,11,24-trioxo-23-oxa-22-azahexacyclo[11.9.3.0^{1,14}.0^{3,12}.0^{4,9}.0^{16,21}]pentacosa-6,16(21),17,19-tetraene-17-carbaldehyde
Traditional Name(1R,3S,4R,9S,12S,13S,14S)-3,6,13,14,19-pentamethyl-8,11,24-trioxo-23-oxa-22-azahexacyclo[11.9.3.0^{1,14}.0^{3,12}.0^{4,9}.0^{16,21}]pentacosa-6,16(21),17,19-tetraene-17-carbaldehyde
CAS Registry NumberNot Available
SMILES
[H][C@]12CC(=O)[C@@]3([H])[C@@](C)(C[C@]45NC6=C(C[C@@]4(C)[C@@]3(C)CC(=O)O5)C(C=O)=CC(C)=C6)[C@]1([H])CC(C)=CC2=O
InChI Identifier
InChI=1S/C29H33NO5/c1-15-6-17(13-31)19-11-28(5)27(4)12-24(34)35-29(28,30-21(19)8-15)14-26(3)20-7-16(2)9-22(32)18(20)10-23(33)25(26)27/h6,8-9,13,18,20,25,30H,7,10-12,14H2,1-5H3/t18-,20+,25-,26-,27-,28-,29+/m0/s1
InChI KeyKSNOXVKMEVKOSA-XNOOACCHSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)kueihunglai@tmu.edu.twTaipei Medical UniversityKuei-Hung Lai2025-06-25View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)kueihunglai@tmu.edu.twTaipei Medical UniversityKuei-Hung Lai2025-06-25View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)kueihunglai@tmu.edu.twTaipei Medical UniversityKuei-Hung Lai2025-06-25View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)kueihunglai@tmu.edu.twTaipei Medical UniversityKuei-Hung Lai2025-06-25View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)kueihunglai@tmu.edu.twTaipei Medical UniversityKuei-Hung Lai2025-06-25View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)kueihunglai@tmu.edu.twTaipei Medical UniversityKuei-Hung Lai2025-06-25View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)kueihunglai@tmu.edu.twTaipei Medical UniversityKuei-Hung Lai2025-06-25View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Zoanthus kuroshio
      Not Available
Chemical Taxonomy
ClassificationNot classified
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
logP4.47ChemAxon
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)0.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.54 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity133.95 m³·mol⁻¹ChemAxon
Polarizability52.21 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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.5c00457
  2. PMID: 40490901