Np mrd loader

Record Information
Version1.0
Created at2023-02-08 04:00:45 UTC
Updated at2024-05-14 00:43:30 UTC
NP-MRD IDNP0331494
Secondary Accession NumbersNone
Natural Product Identification
Common NameVoatriafricanine A
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC62H70N6O8
Average Mass1027.2760 Da
Monoisotopic Mass1026.52551 Da
IUPAC Namemethyl (2R,6R,17R,21S,22R,24R,26S,30S,36R,43R,44S,45R)-40-[(1R,12S,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-41,43-dihydroxy-20,28-dioxa-1,3,13,33-tetraazatridecacyclo[22.18.1.1^{3,6}.1^{26,33}.0^{2,22}.0^{6,14}.0^{7,12}.0^{17,21}.0^{26,30}.0^{36,43}.0^{37,42}.0^{17,45}.0^{36,44}]pentatetraconta-7,9,11,14,37,39,41-heptaene-15-carboxylate
Traditional Namemethyl (2R,6R,17R,21S,22R,24R,26S,30S,36R,43R,44S,45R)-40-[(1R,12S,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-41,43-dihydroxy-20,28-dioxa-1,3,13,33-tetraazatridecacyclo[22.18.1.1^{3,6}.1^{26,33}.0^{2,22}.0^{6,14}.0^{7,12}.0^{17,21}.0^{26,30}.0^{36,43}.0^{37,42}.0^{17,45}.0^{36,44}]pentatetraconta-7,9,11,14,37,39,41-heptaene-15-carboxylate
CAS Registry NumberNot Available
SMILES
[H]OC1=C2N3[C@@]4([H])N5C([H])([H])C([H])([H])[C@@]67C(N([H])C8=C([H])C([H])=C([H])C([H])=C68)=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]6(C([H])([H])C([H])([H])O[C@@]6([H])[C@]4([H])C([H])([H])[C@]4([H])C([H])([H])[C@]68C([H])([H])OC([H])([H])[C@@]6([H])C([H])([H])C([H])([H])N6C([H])([H])C([H])([H])[C@@](C2=C([H])C([H])=C1[C@@]1([H])C2=C(C9=C([H])C([H])=C([H])C([H])=C9N2[H])C([H])([H])[C@@]2([H])N(C([H])([H])[H])C([H])([H])\C(=C(/[H])C([H])([H])[H])[C@]([H])(C1([H])[H])[C@]2([H])C(=O)OC([H])([H])[H])([C@]86[H])[C@@]34O[H])[C@]57[H]
InChI Identifier
InChI=1S/C62H70N6O8/c1-5-32-29-65(2)46-26-39-35-10-6-8-12-44(35)63-48(39)38(25-37(32)47(46)55(71)74-4)36-14-15-43-49(50(36)69)68-53-40(24-34-27-59-31-75-30-33(59)16-20-66-21-18-61(43,57(59)66)62(34,68)72)52-58(19-23-76-52)28-41(54(70)73-3)51-60(17-22-67(53)56(58)60)42-11-7-9-13-45(42)64-51/h5-15,33-34,37-38,40,46-47,52-53,56-57,63-64,69,72H,16-31H2,1-4H3/b32-5-/t33-,34-,37+,38+,40+,46-,47+,52+,53-,56+,57+,58-,59+,60+,61-,62-/m1/s1
InChI KeyZBOIRXMPOXMRQW-BGLMWHAISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)sarahszwarc1@gmail.comNot AvailableNot Available2024-05-12View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)sarahszwarc1@gmail.comNot AvailableNot Available2024-05-12View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, CDCl3, experimental)sarahszwarc1@gmail.comNot AvailableNot Available2024-05-12View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)sarahszwarc1@gmail.comNot AvailableNot Available2024-05-12View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)sarahszwarc1@gmail.comNot AvailableNot Available2024-05-12View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
africana
      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
logP5.6ALOGPS
logP5.51ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.29ChemAxon
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area152.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity290.33 m³·mol⁻¹ChemAxon
Polarizability114.37 ųChemAxon
Number of Rings17ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Fouotsa H, Le Pogam P, Mkounga P, Lannang AM, Bernadat G, Vanheuverzwijn J, Zhou Z, Leblanc K, Rharrabti S, Nkengfack AE, Gallard JF, Fontaine V, Meyer F, Poupon E, Beniddir MA: Voatriafricanines A and B, Trimeric Vobasine-Aspidosperma-Aspidosperma Alkaloids from Voacanga africana. J Nat Prod. 2021 Oct 22;84(10):2755-2761. doi: 10.1021/acs.jnatprod.1c00812. Epub 2021 Sep 26. [PubMed:34569237 ]