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Showing NP-Card for Prunolide D (NP0331220)

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Record Information
Version1.0
Created at2022-12-21 20:03:04 UTC
Updated at2024-05-15 00:15:17 UTC
NP-MRD IDNP0331220
Secondary Accession NumbersNone
Natural Product Identification
Common NamePrunolide D
DescriptionNot Available
Structure
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MOL for NP0331220 (Prunolide D)

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3D MOL for NP0331220 (Prunolide D)
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3D SDF for NP0331220 (Prunolide D)
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3D-SDF for NP0331220 (Prunolide D)
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PDB for NP0331220 (Prunolide D)
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3D PDB for NP0331220 (Prunolide D)
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SMILES for NP0331220 (Prunolide D)
OC1=CC=C(C=C1)C1=CC(=O)O[C@]11O[C@]2(OC(=O)C=C2C2=CC(Br)=C(O)C=C2)C(=C1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
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INCHI for NP0331220 (Prunolide D)
InChI=1S/C34H21BrO9/c35-27-15-21(7-14-28(27)39)26-17-30(41)43-34(26)32(20-5-12-24(38)13-6-20)31(19-3-10-23(37)11-4-19)33(44-34)25(16-29(40)42-33)18-1-8-22(36)9-2-18/h1-17,36-39H/t33-,34-/m0/s1
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SynonymsNot Available
Chemical FormulaC34H21BrO9
Average Mass653.4370 Da
Monoisotopic Mass652.03690 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)C1=CC(=O)O[C@]11O[C@]2(OC(=O)C=C2C2=CC(Br)=C(O)C=C2)C(=C1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C34H21BrO9/c35-27-15-21(7-14-28(27)39)26-17-30(41)43-34(26)32(20-5-12-24(38)13-6-20)31(19-3-10-23(37)11-4-19)33(44-34)25(16-29(40)42-33)18-1-8-22(36)9-2-18/h1-17,36-39H/t33-,34-/m0/s1
InChI KeyOKUCTMIWRAYOTN-HEVIKAOCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)darren.holland@griffithuni.edu.auNot AvailableNot Available2024-05-13View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)darren.holland@griffithuni.edu.auNot AvailableNot Available2024-05-13View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)darren.holland@griffithuni.edu.auNot AvailableNot Available2024-05-13View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)darren.holland@griffithuni.edu.auNot AvailableNot Available2024-05-13View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)darren.holland@griffithuni.edu.auNot AvailableNot Available2024-05-13View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)darren.holland@griffithuni.edu.auNot AvailableNot Available2024-05-13View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
prunum
      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. Holland DC, Prebble DW, Er S, Hayton JB, Robertson LP, Avery VM, Domanskyi A, Kiefel MJ, Hooper JNA, Carroll AR: alpha-Synuclein Aggregation Inhibitory Prunolides and a Dibrominated beta-Carboline Sulfamate from the Ascidian Synoicum prunum. J Nat Prod. 2022 Feb 25;85(2):441-452. doi: 10.1021/acs.jnatprod.1c01172. Epub 2022 Jan 20. [PubMed:35050597  ]