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Showing NP-Card for Plakoramine A (NP0331471)

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Record Information
Version2.0
Created at2023-01-18 20:00:30 UTC
Updated at2024-09-03 04:15:50 UTC
NP-MRD IDNP0331471
Natural Product DOIhttps://doi.org/10.57994/0422
Secondary Accession NumbersNone
Natural Product Identification
Common NamePlakoramine A
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331471 (Plakoramine A)

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3D MOL for NP0331471 (Plakoramine A)
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3D SDF for NP0331471 (Plakoramine A)
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3D-SDF for NP0331471 (Plakoramine A)
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PDB for NP0331471 (Plakoramine A)
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3D PDB for NP0331471 (Plakoramine A)
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SMILES for NP0331471 (Plakoramine A)
CN(C)C1=C2C(=O)CCNC2=C2N=C3C=CC=CC3=C3C(=NC1=C23)C12NC(=O)C3=C4C=CC=CC4=NC(=C13)C1=C(C(=O)CCN1)C2=[N+](C)C
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INCHI for NP0331471 (Plakoramine A)
InChI=1S/C38H30N8O3/c1-45(2)34-25-21(47)13-15-39-29(25)31-27-23(17-9-5-7-11-19(17)41-31)35(43-32(27)34)38-28-24(37(49)44-38)18-10-6-8-12-20(18)42-33(28)30-26(36(38)46(3)4)22(48)14-16-40-30/h5-12H,13-16H2,1-4H3,(H2,39,41,43,44,47,49)/p+1
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SynonymsNot Available
Chemical FormulaC38H31N8O3
Average Mass647.7180 Da
Monoisotopic Mass647.25136 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CN(C)C1=C2C(=O)CCNC2=C2N=C3C=CC=CC3=C3C(=NC1=C23)C12NC(=O)C3=C4C=CC=CC4=NC(=C13)C1=C(C(=O)CCN1)C2=[N+](C)C
InChI Identifier
InChI=1S/C38H30N8O3/c1-45(2)34-25-21(47)13-15-39-29(25)31-27-23(17-9-5-7-11-19(17)41-31)35(43-32(27)34)38-28-24(37(49)44-38)18-10-6-8-12-20(18)42-33(28)30-26(36(38)46(3)4)22(48)14-16-40-30/h5-12H,13-16H2,1-4H3,(H2,39,41,43,44,47,49)/p+1
InChI KeyQPMIITAZCAGSEQ-UHFFFAOYSA-O
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)quan.khong@nih.govNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)quan.khong@nih.govNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)quan.khong@nih.govNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)quan.khong@nih.govNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 15N] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)quan.khong@nih.govNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)quan.khong@nih.govNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)quan.khong@nih.govNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)quan.khong@nih.govNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.31, C2D6OS, simulated)Not AvailableNot AvailableNot Available2024-05-11View Spectrum
Species
Species of Origin
Species NameSourceReference
sp.
      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
External LinksNot Available
References
General References
  1. Khong QT, Li D, Wilson BAP, Ranguelova K, Dalilian M, Smith EA, Wamiru A, Goncharova EI, Grkovic T, Voeller D, Lipkowitz S, Schnermann MJ, O'Keefe BR, Du L: Photochemical Dimerization of Plakinidine B Leads to Potent Inhibition of the E3 Ubiquitin-Protein Ligase CBL-B. Org Lett. 2022 Dec 30;24(51):9468-9472. doi: 10.1021/acs.orglett.2c03922. Epub  2022 Dec 14. [PubMed:36516994  ]