Np mrd loader

Record Information
Version2.0
Created at2024-03-11 22:38:13 UTC
Updated at2024-09-03 04:19:46 UTC
NP-MRD IDNP0332611
Natural Product DOIhttps://doi.org/10.57994/1871
Secondary Accession NumbersNone
Natural Product Identification
Common NameNoducyclamide A4
Description Noducyclamide A4 was first documented in 2024 (PMID: 38587271). Based on a literature review very few articles have been published on Noducyclamide A4.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC58H93N11O13
Average Mass1152.4460 Da
Monoisotopic Mass1151.69543 Da
IUPAC Name3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S)-13-heptyl-5-hydroxy-31-[(4-hydroxyphenyl)methyl]-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-22,25-bis(propan-2-yl)-1,7,10,14,17,20,23,26,29,32-decaazatricyclo[32.3.0.0^{3,7}]heptatriacontan-9-yl]propanamide
Traditional Name3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S)-13-heptyl-5-hydroxy-31-[(4-hydroxyphenyl)methyl]-22,25-diisopropyl-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-1,7,10,14,17,20,23,26,29,32-decaazatricyclo[32.3.0.0^{3,7}]heptatriacontan-9-yl]propanamide
CAS Registry NumberNot Available
SMILES
CCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1
InChI Identifier
InChI=1S/C58H93N11O13/c1-10-11-12-13-14-16-37-28-47(73)62-40(22-23-46(59)72)57(81)69-31-39(71)29-45(69)58(82)68-24-15-17-44(68)54(78)64-43(27-36-18-20-38(70)21-19-36)52(76)63-42(26-33(4)5)53(77)66-50(35(8)9)56(80)67-49(34(6)7)55(79)65-41(25-32(2)3)51(75)60-30-48(74)61-37/h18-21,32-35,37,39-45,49-50,70-71H,10-17,22-31H2,1-9H3,(H2,59,72)(H,60,75)(H,61,74)(H,62,73)(H,63,76)(H,64,78)(H,65,79)(H,66,77)(H,67,80)/t37-,39-,40+,41?,42-,43?,44+,45+,49-,50?/m1/s1
InChI KeyNWYPXVGEYZDCRN-WBCICHBTSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)chinsoon@osi.lvLatvian Institute of Organic synthesisChin-Soon Phan2024-08-26View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)chinsoon@osi.lvLatvian Institute of Organic synthesisChin-Soon Phan2024-08-26View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)chinsoon@osi.lvLatvian Institute of Organic synthesisChin-Soon Phan2024-08-26View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)chinsoon@osi.lvLatvian Institute of Organic synthesisChin-Soon Phan2024-08-26View Spectrum
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)chinsoon@osi.lvLatvian Institute of Organic synthesisChin-Soon Phan2024-08-26View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)chinsoon@osi.lvLatvian Institute of Organic synthesisChin-Soon Phan2024-08-26View Spectrum
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)chinsoon@osi.lvLatvian Institute of Organic synthesisChin-Soon Phan2024-03-11View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp. NIES-3585
      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
logP0.77ChemAxon
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area356.97 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity301.88 m³·mol⁻¹ChemAxon
Polarizability123.06 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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. Mehjabin JJ, Phan CS, Okino T: Noducyclamides A1-A4, B1, and B2 from the Cyanobacterium Nodularia sp. NIES-3585. J Nat Prod. 2024 Apr 26;87(4):984-993. doi: 10.1021/acs.jnatprod.3c01272. Epub 2024 Apr 8. [PubMed:38587271 ]