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Showing NP-Card for Gloriosaol D (NP0331454)

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Record Information
Version1.0
Created at2023-01-14 16:36:24 UTC
Updated at2024-05-13 01:14:41 UTC
NP-MRD IDNP0331454
Secondary Accession NumbersNone
Natural Product Identification
Common NameGloriosaol D
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331454 (Gloriosaol D)

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3D MOL for NP0331454 (Gloriosaol D)
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3D SDF for NP0331454 (Gloriosaol D)
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3D-SDF for NP0331454 (Gloriosaol D)
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PDB for NP0331454 (Gloriosaol D)
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3D PDB for NP0331454 (Gloriosaol D)
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SMILES for NP0331454 (Gloriosaol D)
COC1=C(O)C=C(\C=C/C2=C3C(OC(=O)[C@@]33[C@@H](OC4=C3C(O)=CC(O)=C4)C3=CC=C(O)C=C3)=CC(O)=C2)C2=C1OC(=O)[C@]21[C@@H](OC2=C1C(O)=CC(O)=C2)C1=CC=C(O)C=C1
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INCHI for NP0331454 (Gloriosaol D)
InChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/b3-2-/t40-,41-,44-,45+/m0/s1
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SynonymsNot Available
Chemical FormulaC45H30O15
Average Mass810.7200 Da
Monoisotopic Mass810.15847 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(\C=C/C2=C3C(OC(=O)[C@@]33[C@@H](OC4=C3C(O)=CC(O)=C4)C3=CC=C(O)C=C3)=CC(O)=C2)C2=C1OC(=O)[C@]21[C@@H](OC2=C1C(O)=CC(O)=C2)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/b3-2-/t40-,41-,44-,45+/m0/s1
InChI KeyGOKWLJPUFBDARA-WDYSRHCXSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)lpecio@iung.pulawy.plNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)lpecio@iung.pulawy.plNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)lpecio@iung.pulawy.plNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)lpecio@iung.pulawy.plNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)lpecio@iung.pulawy.plNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)lpecio@iung.pulawy.plNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500.2, CD3OD, simulated)lpecio@iung.pulawy.plNot AvailableNot Available2024-05-11View Spectrum
Species
Species of Origin
Species NameSourceReference
schidigera
      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. Pecio L, Alilou M, Kozachok S, Orhan IE, Eren G, Senol Deniz FS, Stuppner H, Oleszek W: Absolute configuration of spiro-flavostilbenoids from Yucca schidigera Roezl ex Ortgies: First indication of (2R)-naringenin as the key building block. Phytochemistry. 2023 Mar;207:113584. doi: 10.1016/j.phytochem.2022.113584. Epub  2023 Jan 2. [PubMed:36603655  ]