Np mrd loader

Record Information
Version2.0
Created at2023-05-05 12:00:41 UTC
Updated at2024-09-03 04:16:16 UTC
NP-MRD IDNP0331614
Natural Product DOIhttps://doi.org/10.57994/0599
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-notoamide B
Description(+)-Notoamide B belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. (+)-notoamide B was first documented in 2023 (PMID: 37097072). Based on a literature review very few articles have been published on (+)-notoamide B.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H29N3O4
Average Mass447.5350 Da
Monoisotopic Mass447.21581 Da
IUPAC Name(1'R,3S,7'R)-4',4',7,7-tetramethyl-2,7-dihydro-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,8',13'-trione
Traditional Name(1'R,3S,7'R)-4',4',7,7-tetramethyl-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,8',13'-trione
CAS Registry NumberNot Available
SMILES
[H]C12C[C@@]34CCCN3C(=O)[C@]1(C[C@]1(C(=O)NC3=C1C=CC1=C3C=CC(C)(C)O1)C2(C)C)NC4=O
InChI Identifier
InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)28-26)9-5-11-29(24)21(26)32/h6-8,10,17H,5,9,11-13H2,1-4H3,(H,27,31)(H,28,30)/t17?,24-,25+,26-/m1/s1
InChI KeyRNWRZMCJFWSZOX-QQNDZBQCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400, CDCl3, simulated)zhangcuixian@gzucm.edu.cnguangzhou university of Chinese medicinezhangcuixian2024-05-11View Spectrum
Species
Species of Origin
Species NameSourceReference
versicolor CGF 9-1-2
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
  • 2,2-dimethyl-1-benzopyran
  • Alpha-amino acid amide
  • 1-benzopyran
  • Benzopyran
  • Azaspirodecane
  • Piperidinecarboxamide
  • 2-piperidinecarboxamide
  • Indolizidine
  • Dihydroindole
  • Indole or derivatives
  • 2,5-dioxopiperazine
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • N-acylpyrrolidine
  • Dioxopiperazine
  • N-alkylpiperazine
  • Piperidinone
  • Delta-lactam
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Piperidine
  • Piperazine
  • N-acyl-amine
  • Fatty amide
  • 1,4-diazinane
  • Tertiary carboxylic acid amide
  • Pyrroline
  • Pyrrolidine
  • Lactam
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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
logP2.04ChemAxon
pKa (Strongest Acidic)10.55ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.74 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity123.42 m³·mol⁻¹ChemAxon
Polarizability48.4 ųChemAxon
Number of Rings7ChemAxon
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. Hu JS, He YP, Zhou FG, Wu PP, Chen LY, Ni C, Zhang ZK, Xiao XJ, An LK, He XX, Zhang CX: New Indole Diketopiperazine Alkaloids from Soft Coral-Associated Epiphytic Fungus Aspergillus versicolor CGF 9-1-2. Chem Biodivers. 2023 Jun;20(6):e202300301. doi: 10.1002/cbdv.202300301. Epub 2023 May 17. [PubMed:37097072 ]