Np mrd loader

Record Information
Version2.0
Created at2024-07-10 09:45:13 UTC
Updated at2026-02-28 21:55:54 UTC
NP-MRD IDNP0333584
Natural Product DOIhttps://doi.org/10.57994/3059
Secondary Accession NumbersNone
Natural Product Identification
Common NameUndobolin A
DescriptionUndobolin A belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Undobolin A was first documented in 2024 (PMID: 39051441). Based on a literature review very few articles have been published on Undobolin A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H35NO3
Average Mass409.5700 Da
Monoisotopic Mass409.26169 Da
IUPAC Name(1S,3R,6R,7S)-12-(2-hydroxyethyl)-3-methyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-azatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadeca-10(16),13-diene-11,15-dione
Traditional Name(1S,3R,6R,7S)-12-(2-hydroxyethyl)-3-methyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-azatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadeca-10(16),13-diene-11,15-dione
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CC[C@]2(C)C[C@]3([H])C(=O)C=C4N(CCO)C(=O)C(CC[C@@]12[H])=C34)[C@@H](C)\C=C/C=C(C)C
InChI Identifier
InChI=1S/C26H35NO3/c1-16(2)6-5-7-17(3)18-10-11-26(4)15-20-23(29)14-22-24(20)19(8-9-21(18)26)25(30)27(22)12-13-28/h5-7,14,17-18,20-21,28H,8-13,15H2,1-4H3/b7-5-/t17-,18+,20+,21-,26+/m0/s1
InChI KeyHENCUJAAMSTIHN-AHCAHWLBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)[email protected]Huazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)[email protected]Huazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)[email protected]Huazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)[email protected]Huazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)[email protected]Huazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)[email protected]Huazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)[email protected]Huazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.0, Chloroform-d, simulated)[email protected]Not AvailableNot Available2026-02-28View Spectrum
1D NMR13C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)[email protected]Not AvailableNot Available2026-02-28View Spectrum
1D NMR1H NMR Spectrum (1D, 600.203706235, CDCl3, simulated)[email protected]Huazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
Species
Species of Origin
Species NameSourceReference
Aspergillus undulatus
      Not Available
Aspergillus undulatus
      Not 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
  • N-acyl-amine
  • Vinylogous amide
  • Alpha,beta-unsaturated ketone
  • Tertiary carboxylic acid amide
  • Pyrroline
  • Enone
  • Acryloyl-group
  • Lactam
  • Ketone
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP3.65ChemAxon
pKa (Strongest Acidic)14.97ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.61 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity123.84 m³·mol⁻¹ChemAxon
Polarizability47.28 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
  1. DOI: 10.1021/acs.jnatprod.4c00385