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Showing NP-Card for Gravolenic acid (NP0337926)

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Record Information
Version2.0
Created at2024-09-11 13:04:30 UTC
Updated at2024-09-11 13:04:31 UTC
NP-MRD IDNP0337926
Secondary Accession NumbersNone
Natural Product Identification
Common NameGravolenic acid
DescriptionGravolenic acid is also known as gravolenate. Based on a literature review very few articles have been published on Gravolenic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337926 (Gravolenic acid)


  Mrv2104 05262315362D          

 20 21  0  0  0  0            999 V2000
   -0.3551    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
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3D MOL for NP0337926 (Gravolenic acid)

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3D SDF for NP0337926 (Gravolenic acid)

  Mrv2104 05262315362D          

 20 21  0  0  0  0            999 V2000
   -0.3551    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1CC2=C(O)C(O)=CC(\C=C/C(O)=O)=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C14H16O6/c1-14(2,19)10-6-8-12(18)9(15)5-7(13(8)20-10)3-4-11(16)17/h3-5,10,15,18-19H,6H2,1-2H3,(H,16,17)/b4-3-

> <INCHI_KEY>
DABSIZUNYJTFDJ-ARJAWSKDNA-N

> <FORMULA>
C14H16O6

> <MOLECULAR_WEIGHT>
280.276

> <EXACT_MASS>
280.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.081622742290662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-[4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-2-enoic acid

> <JCHEM_LOGP>
1.477989608333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.666455420998155

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.519831370731855

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1064546604771706

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
71.81400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337926 (Gravolenic acid)
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PDB for NP0337926 (Gravolenic 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      -0.663   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.877  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.122   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.877   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3    4    7                                                       
CONECT    4    3   11                                                       
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    3    5   13                                                  
CONECT    8    6   12   13                                                  
CONECT    9    5   12   15                                                  
CONECT   10    6   14   20                                                  
CONECT   11    4   16   17                                                  
CONECT   12    8    9   18                                                  
CONECT   13    7    8   20                                                  
CONECT   14    1    2   10   19                                             
CONECT   15    9                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   14                                                            
CONECT   20   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

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3D PDB for NP0337926 (Gravolenic acid)
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SMILES for NP0337926 (Gravolenic acid)
CC(C)(O)C1CC2=C(O)C(O)=CC(\C=C/C(O)=O)=C2O1
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INCHI for NP0337926 (Gravolenic acid)
InChI=1/C14H16O6/c1-14(2,19)10-6-8-12(18)9(15)5-7(13(8)20-10)3-4-11(16)17/h3-5,10,15,18-19H,6H2,1-2H3,(H,16,17)/b4-3-
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Synonyms
ValueSource
GravolenateGenerator
Chemical FormulaC14H16O6
Average Mass280.2760 Da
Monoisotopic Mass280.09469 Da
IUPAC Name(2Z)-3-[4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-2-enoic acid
Traditional Name(2Z)-3-[4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
CC(C)(O)C1CC2=C(O)C(O)=CC(\C=C/C(O)=O)=C2O1
InChI Identifier
InChI=1/C14H16O6/c1-14(2,19)10-6-8-12(18)9(15)5-7(13(8)20-10)3-4-11(16)17/h3-5,10,15,18-19H,6H2,1-2H3,(H,16,17)/b4-3-
InChI KeyDABSIZUNYJTFDJ-ARJAWSKDNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
logP1.48ChemAxon
pKa (Strongest Acidic)3.52ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.81 m³·mol⁻¹ChemAxon
Polarizability28.08 ųChemAxon
Number of Rings2ChemAxon
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