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Showing NP-Card for Antibiotic GR 95647X (NP0336779)

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Record Information
Version2.0
Created at2024-09-11 07:47:35 UTC
Updated at2024-09-11 07:47:35 UTC
NP-MRD IDNP0336779
Secondary Accession NumbersNone
Natural Product Identification
Common NameAntibiotic GR 95647X
DescriptionAntibiotic GR 95647X belongs to the class of organic compounds known as acylphloroglucinols and derivatives. These are phloroglucinol derivatives characterized by the presence of a COR group. Based on a literature review very few articles have been published on Antibiotic GR 95647X.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336779 (Antibiotic GR 95647X)


  Mrv2104 05262310192D          

 32 35  0  0  0  0            999 V2000
   -2.9579    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -2.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 27  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
Download

3D MOL for NP0336779 (Antibiotic GR 95647X)

Download
3D SDF for NP0336779 (Antibiotic GR 95647X)

  Mrv2104 05262310192D          

 32 35  0  0  0  0            999 V2000
   -2.9579    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -2.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 27  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336779

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CC2C3C(CC(O)C2C1)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1/C26H36O6/c1-12(2)6-17(20-23(31)15(10-27)22(30)16(11-28)24(20)32)26(5)8-13-14(9-26)21-18(7-19(13)29)25(21,3)4/h10-14,17-19,21,29-32H,6-9H2,1-5H3

> <INCHI_KEY>
UYWXWYBEHLAUEW-UHFFFAOYNA-N

> <FORMULA>
C26H36O6

> <MOLECULAR_WEIGHT>
444.568

> <EXACT_MASS>
444.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.96097710275808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trihydroxy-5-(1-{3-hydroxy-1,1,5-trimethyl-decahydrocyclopropa[e]inden-5-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

> <JCHEM_LOGP>
6.909261090333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7579417552172245

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.678364505124859

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8993306779025888

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
123.94179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trihydroxy-5-(1-{3-hydroxy-1,1,5-trimethyl-octahydrocyclopropa[e]inden-5-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336779 (Antibiotic GR 95647X)
Download
PDB for NP0336779 (Antibiotic GR 95647X)
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      -5.521   1.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.521   0.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.187  -0.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.855   0.018   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.855   1.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.187   2.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.521  -0.751   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.186   0.018   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.148  -0.751   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.289   0.280   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.659   1.684   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.127   1.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.817   0.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.714   1.368   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.082   2.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.552   2.916   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.341  -0.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.568  -1.558   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.859   0.252   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.919   4.322   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.521  -2.293   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.857  -3.065   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.187   3.872   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.856   2.332   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.859  -0.753   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.859  -2.296   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.832   4.607   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.187  -2.296   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.186  -1.525   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.518   2.332   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.857  -4.607   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.400  -3.065   0.000  0.00  0.00           C+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   30                                                  
CONECT    6    1    5   23                                                  
CONECT    7    4    8   21                                                  
CONECT    8    7    9   12   29                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12   16                                                  
CONECT   12    8   11                                                       
CONECT   13   10   14   17                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15   20                                                  
CONECT   17   13   14   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16                                                            
CONECT   21    7   22                                                       
CONECT   22   21   31   32                                                  
CONECT   23    6   27                                                       
CONECT   24    1                                                            
CONECT   25    2   26                                                       
CONECT   26   25                                                            
CONECT   27   23                                                            
CONECT   28    3                                                            
CONECT   29    8                                                            
CONECT   30    5                                                            
CONECT   31   22                                                            
CONECT   32   22                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

Download
3D PDB for NP0336779 (Antibiotic GR 95647X)
Download
SMILES for NP0336779 (Antibiotic GR 95647X)
CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CC2C3C(CC(O)C2C1)C3(C)C
Download
INCHI for NP0336779 (Antibiotic GR 95647X)
InChI=1/C26H36O6/c1-12(2)6-17(20-23(31)15(10-27)22(30)16(11-28)24(20)32)26(5)8-13-14(9-26)21-18(7-19(13)29)25(21,3)4/h10-14,17-19,21,29-32H,6-9H2,1-5H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC26H36O6
Average Mass444.5680 Da
Monoisotopic Mass444.25119 Da
IUPAC Name2,4,6-trihydroxy-5-(1-{3-hydroxy-1,1,5-trimethyl-decahydrocyclopropa[e]inden-5-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde
Traditional Name2,4,6-trihydroxy-5-(1-{3-hydroxy-1,1,5-trimethyl-octahydrocyclopropa[e]inden-5-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde
CAS Registry NumberNot Available
SMILES
CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CC2C3C(CC(O)C2C1)C3(C)C
InChI Identifier
InChI=1/C26H36O6/c1-12(2)6-17(20-23(31)15(10-27)22(30)16(11-28)24(20)32)26(5)8-13-14(9-26)21-18(7-19(13)29)25(21,3)4/h10-14,17-19,21,29-32H,6-9H2,1-5H3
InChI KeyUYWXWYBEHLAUEW-UHFFFAOYNA-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 acylphloroglucinols and derivatives. These are phloroglucinol derivatives characterized by the presence of a COR group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassBenzenetriols and derivatives  
Direct ParentAcylphloroglucinols and derivatives  
Alternative Parents
Substituents
  • Acylphloroglucinol derivative
    • 

  • Aromatic monoterpenoid
    • 

  • Carane monoterpenoid
    • 

  • Monoterpenoid
    • 

  • Hydroxybenzaldehyde
    • 

  • Benzaldehyde
    • 

  • Benzoyl
    • 

  • Aryl-aldehyde
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Aldehyde
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP6.91ChemAxon
pKa (Strongest Acidic)6.68ChemAxon
pKa (Strongest Basic)-0.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity123.94 m³·mol⁻¹ChemAxon
Polarizability48.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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
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