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Showing NP-Card for Euglobal VII (NP0337363)

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Record Information
Version2.0
Created at2024-09-11 10:30:43 UTC
Updated at2024-09-11 10:30:43 UTC
NP-MRD IDNP0337363
Secondary Accession NumbersNone
Natural Product Identification
Common NameEuglobal VII
DescriptionEuglobal VII belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. Euglobal VII was first documented in 2023 (PMID: 37171174). Based on a literature review very few articles have been published on Euglobal VII.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337363 (Euglobal VII)


  Mrv2104 05262313022D          

 33 36  0  0  0  0            999 V2000
   -4.2813   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850   -2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -3.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -4.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -0.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -3.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108   -3.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -1.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 18  2  0  0  0  0
 24 21  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 11  1  0  0  0  0
 28 13  1  0  0  0  0
 28 26  1  0  0  0  0
 29 14  2  0  0  0  0
 30 20  2  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
Download

3D MOL for NP0337363 (Euglobal VII)

Download
3D SDF for NP0337363 (Euglobal VII)

  Mrv2104 05262313022D          

 33 36  0  0  0  0            999 V2000
   -4.2813   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850   -2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -3.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -4.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -0.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -3.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108   -3.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -1.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 18  2  0  0  0  0
 24 21  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 11  1  0  0  0  0
 28 13  1  0  0  0  0
 28 26  1  0  0  0  0
 29 14  2  0  0  0  0
 30 20  2  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)C1=C(O)C2=C(OC3C4C(CC\C(C)=C/CCC3(C)C2)C4(C)C)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C28H38O5/c1-15(2)12-20(30)21-23(31)17-13-28(6)11-7-8-16(3)9-10-19-22(27(19,4)5)26(28)33-25(17)18(14-29)24(21)32/h8,14-15,19,22,26,31-32H,7,9-13H2,1-6H3/b16-8-

> <INCHI_KEY>
JIUCFHYHXVNZMU-PXNMLYILNA-N

> <FORMULA>
C28H38O5

> <MOLECULAR_WEIGHT>
454.607

> <EXACT_MASS>
454.271924324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.90078285383297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.0^{2,4}.0^{13,18}]nonadeca-7,13(18),14,16-tetraene-17-carbaldehyde

> <JCHEM_LOGP>
7.9985662546666685

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.132482874144142

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.442115561914436

> <JCHEM_PKA_STRONGEST_BASIC>
-4.637545925937715

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
131.21149999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7Z)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.0^{2,4}.0^{13,18}]nonadeca-7,13(18),14,16-tetraene-17-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337363 (Euglobal VII)
Download
PDB for NP0337363 (Euglobal VII)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -7.992  -2.996   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.252  -5.559   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.804  -9.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.231  -3.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.531  -1.678   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.995  -7.053   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.105  -8.121   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.215  -9.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.064  -7.267   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.955  -6.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.475  -6.626   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.403  -3.636   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.886  -5.986   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.594  -0.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.882  -4.064   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.694  -8.762   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.224  -4.918   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.964  -2.355   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.324  -4.704   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.293  -4.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.813  -4.277   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.215  -3.636   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.704  -5.345   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.443  -2.782   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.146  -3.423   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.735  -4.064   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.694  -3.209   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.365  -5.559   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.886  -0.433   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.663  -6.199   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.073  -6.840   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.553  -1.714   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.625  -2.996   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   11                                                       
CONECT    8    7   16                                                       
CONECT    9   10   16                                                       
CONECT   10    9   19                                                       
CONECT   11    7   28                                                       
CONECT   12   15   20                                                       
CONECT   13   17   28                                                       
CONECT   14   18   29                                                       
CONECT   15    1    2   12                                                  
CONECT   16    3    8    9                                                  
CONECT   17   13   23   25                                                  
CONECT   18   14   24   25                                                  
CONECT   19   10   22   27                                                  
CONECT   20   12   21   30                                                  
CONECT   21   20   23   24                                                  
CONECT   22   19   26   27                                                  
CONECT   23   17   21   31                                                  
CONECT   24   18   21   32                                                  
CONECT   25   17   18   33                                                  
CONECT   26   22   28   33                                                  
CONECT   27    4    5   19   22                                             
CONECT   28    6   11   13   26                                             
CONECT   29   14                                                            
CONECT   30   20                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

Download
3D PDB for NP0337363 (Euglobal VII)
Download
SMILES for NP0337363 (Euglobal VII)
CC(C)CC(=O)C1=C(O)C2=C(OC3C4C(CC\C(C)=C/CCC3(C)C2)C4(C)C)C(C=O)=C1O
Download
INCHI for NP0337363 (Euglobal VII)
InChI=1/C28H38O5/c1-15(2)12-20(30)21-23(31)17-13-28(6)11-7-8-16(3)9-10-19-22(27(19,4)5)26(28)33-25(17)18(14-29)24(21)32/h8,14-15,19,22,26,31-32H,7,9-13H2,1-6H3/b16-8-
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View in JSmol
SynonymsNot Available
Chemical FormulaC28H38O5
Average Mass454.6070 Da
Monoisotopic Mass454.27192 Da
IUPAC Name(7Z)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.0^{2,4}.0^{13,18}]nonadeca-7,13(18),14,16-tetraene-17-carbaldehyde
Traditional Name(7Z)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.0^{2,4}.0^{13,18}]nonadeca-7,13(18),14,16-tetraene-17-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC(C)CC(=O)C1=C(O)C2=C(OC3C4C(CC\C(C)=C/CCC3(C)C2)C4(C)C)C(C=O)=C1O
InChI Identifier
InChI=1/C28H38O5/c1-15(2)12-20(30)21-23(31)17-13-28(6)11-7-8-16(3)9-10-19-22(27(19,4)5)26(28)33-25(17)18(14-29)24(21)32/h8,14-15,19,22,26,31-32H,7,9-13H2,1-6H3/b16-8-
InChI KeyJIUCFHYHXVNZMU-PXNMLYILNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentGermacrane sesquiterpenoids  
Alternative Parents
Substituents
  • Germacrane sesquiterpenoid
    • 

  • Butyrophenone
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Aryl ketone
    • 

  • Aryl alkyl ketone
    • 

  • Alkyl aryl ether
    • 

  • Aryl-aldehyde
    • 

  • Benzenoid
    • 

  • Vinylogous acid
    • 

  • Ketone
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Aldehyde
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP8ChemAxon
pKa (Strongest Acidic)7.44ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity131.21 m³·mol⁻¹ChemAxon
Polarizability51.9 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Baxter JR, Holland DC, Gavranich B, Nicolle D, Hayton JB, Avery VM, Carroll AR: NMR Fingerprints of Formyl Phloroglucinol Meroterpenoids and Their Application to the Investigation of Eucalyptus gittinsii subsp. gittinsii. J Nat Prod. 2023 May 26;86(5):1317-1334. doi: 10.1021/acs.jnatprod.3c00139. Epub  2023 May 12. [PubMed:37171174  ]