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Showing NP-Card for Prehumulinic acid (NP0337241)

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Record Information
Version2.0
Created at2024-09-11 09:58:40 UTC
Updated at2024-09-11 09:58:40 UTC
NP-MRD IDNP0337241
Secondary Accession NumbersNone
Natural Product Identification
Common NamePrehumulinic acid
DescriptionPrehumulinic acid is also known as prehumulinate. Based on a literature review very few articles have been published on Prehumulinic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337241 (Prehumulinic acid)


  Mrv2104 05262312302D          

 20 20  0  0  0  0            999 V2000
    3.2172   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -0.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -2.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    2.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    0.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
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3D MOL for NP0337241 (Prehumulinic acid)

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3D SDF for NP0337241 (Prehumulinic acid)

  Mrv2104 05262312302D          

 20 20  0  0  0  0            999 V2000
    3.2172   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -0.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -2.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    2.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    0.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC(=O)C1=C(O)C(O)C(CC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C16H24O4/c1-9(2)5-7-11-14(18)13(16(20)15(11)19)12(17)8-6-10(3)4/h5,10-11,15,19-20H,6-8H2,1-4H3

> <INCHI_KEY>
NFUYEMRFZRYITM-UHFFFAOYNA-N

> <FORMULA>
C16H24O4

> <MOLECULAR_WEIGHT>
280.364

> <EXACT_MASS>
280.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.997179093168388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one

> <JCHEM_LOGP>
2.847391356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.943898190322306

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8605282340106937

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4954296031770107

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
79.7725

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337241 (Prehumulinic acid)
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PDB for NP0337241 (Prehumulinic acid)
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       6.005  -3.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.466  -3.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.004  -1.847   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.464  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.002   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.926   1.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.002   2.463   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.617   2.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.614   2.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.154   2.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.387   3.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.773   2.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.927   0.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.617   0.462   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.614  -0.462   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.542  -4.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.005   3.387   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.461   4.466   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.466   1.231   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.464   3.849   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12                                                            
CONECT   14    5    8   15                                                  
CONECT   15   14                                                            
CONECT   16    2                                                            
CONECT   17   12                                                            
CONECT   18    9                                                            
CONECT   19    6                                                            
CONECT   20    7                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

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3D PDB for NP0337241 (Prehumulinic acid)
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SMILES for NP0337241 (Prehumulinic acid)
CC(C)CCC(=O)C1=C(O)C(O)C(CC=C(C)C)C1=O
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INCHI for NP0337241 (Prehumulinic acid)
InChI=1/C16H24O4/c1-9(2)5-7-11-14(18)13(16(20)15(11)19)12(17)8-6-10(3)4/h5,10-11,15,19-20H,6-8H2,1-4H3
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View in JSmol
Synonyms
ValueSource
PrehumulinateGenerator
Chemical FormulaC16H24O4
Average Mass280.3640 Da
Monoisotopic Mass280.16746 Da
IUPAC Name3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one
Traditional Name3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one
CAS Registry NumberNot Available
SMILES
CC(C)CCC(=O)C1=C(O)C(O)C(CC=C(C)C)C1=O
InChI Identifier
InChI=1/C16H24O4/c1-9(2)5-7-11-14(18)13(16(20)15(11)19)12(17)8-6-10(3)4/h5,10-11,15,19-20H,6-8H2,1-4H3
InChI KeyNFUYEMRFZRYITM-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 vinylogous acids. These are organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassVinylogous acids  
Sub ClassNot Available
Direct ParentVinylogous acids  
Alternative Parents
Substituents
  • Vinylogous acid
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Enol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP2.85ChemAxon
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity79.77 m³·mol⁻¹ChemAxon
Polarizability32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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