NP-MRD: Showing NP-Card for 4,5-Diepipsidial A (NP0141188)

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Record Information

Version

1.0

Created at

2022-06-29 22:16:41 UTC

Updated at

2022-06-29 22:16:41 UTC

NP-MRD ID

NP0141188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-Diepipsidial A

Description

4,5-Diepipsidial A belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. Based on a literature review very few articles have been published on 4,5-Diepipsidial A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200162D          

 35 39  0  0  1  0            999 V2000
    2.6882   -1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -2.6427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3375   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -2.5107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0194   -3.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8212   -3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269   -2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -4.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -4.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  1  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306302200162D          

 35 39  0  0  1  0            999 V2000
    2.6882   -1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0141188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C[C@H]2[C@H]1CC[C@]1(C)OC3=C(C=O)C(O)=C(C=O)C(O)=C3[C@@H]([C@H]1CCC2=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O5/c1-17-10-11-23-24(18-8-6-5-7-9-18)25-27(34)20(15-31)26(33)21(16-32)28(25)35-30(23,4)13-12-22-19(17)14-29(22,2)3/h5-9,15-16,19,22-24,33-34H,1,10-14H2,2-4H3/t19-,22-,23-,24-,30+/m1/s1

> <INCHI_KEY>
NSFVENNIBGTQJE-RVUBIHFESA-N

> <FORMULA>
C30H34O5

> <MOLECULAR_WEIGHT>
474.597

> <EXACT_MASS>
474.240624195

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       5.018  -3.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.115  -4.933   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.230  -3.871   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.767  -3.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.007  -4.687   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.370  -6.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.866  -5.821   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.504  -4.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.874  -3.622   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.500  -2.784   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.685  -7.563   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748  -8.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.274  -8.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.797  -7.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.944  -6.463   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.533  -7.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.293  -6.167   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.882  -6.784   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.358  -5.871   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.186  -4.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.225  -3.723   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.464  -4.637   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.875  -4.020   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.396  -2.193   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.807  -1.576   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.426  -3.427   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.769  -6.488   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.940  -8.018   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.711  -8.315   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.362  -8.611   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.602  -9.524   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.431 -11.055   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.020 -11.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.780 -10.758   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.951  -9.228   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15   23                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    5    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    2   16                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22    2                                                       
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26   20                                                            
CONECT   27   19   28                                                       
CONECT   28   27                                                            
CONECT   29   18                                                            
CONECT   30   16   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄O₅

Average Mass

474.5970 Da

Monoisotopic Mass

474.24062 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)C[C@H]2[C@H]1CC[C@]1(C)OC3=C(C=O)C(O)=C(C=O)C(O)=C3[C@@H]([C@H]1CCC2=C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C30H34O5/c1-17-10-11-23-24(18-8-6-5-7-9-18)25-27(34)20(15-31)26(33)21(16-32)28(25)35-30(23,4)13-12-22-19(17)14-29(22,2)3/h5-9,15-16,19,22-24,33-34H,1,10-14H2,2-4H3/t19-,22-,23-,24-,30+/m1/s1

InChI Key

NSFVENNIBGTQJE-RVUBIHFESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Prenylated neoflavonoids

Direct Parent

Prenylated neoflavonoids

Alternative Parents

Substituents

Prenylated neoflavonoid
Neoflavan
Sesquiterpenoid
Caryophyllane sesquiterpenoid
Chromane
Benzopyran
1-benzopyran
Aryl-aldehyde
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

33823805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91886696

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4,5-Diepipsidial A (NP0141188)

MOL for NP0141188 (4,5-Diepipsidial A)

3D MOL for NP0141188 (4,5-Diepipsidial A)

3D SDF for NP0141188 (4,5-Diepipsidial A)

3D-SDF for NP0141188 (4,5-Diepipsidial A)

PDB for NP0141188 (4,5-Diepipsidial A)

3D PDB for NP0141188 (4,5-Diepipsidial A)

SMILES for NP0141188 (4,5-Diepipsidial A)

INCHI for NP0141188 (4,5-Diepipsidial A)

Structure for NP0141188 (4,5-Diepipsidial A)

3D Structure for NP0141188 (4,5-Diepipsidial A)