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Showing NP-Card for Potassium gibberellate (NP0338601)

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Record Information
Version2.0
Created at2024-09-11 16:19:20 UTC
Updated at2024-09-11 16:19:20 UTC
NP-MRD IDNP0338601
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium gibberellate
DescriptionPotassium gibberellate belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. Potassium gibberellate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338601 (Potassium gibberellate)


  Mrv0541 02241221422D          

 26 29  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.6696   -2.2015    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2106   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -1.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.8321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2477   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    1.0419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9396    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628   -0.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -1.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -0.3102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1406   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    0.5933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9176    0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974    0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 19 25  1  0  0  0  0
 15 25  1  0  0  0  0
  5 25  1  0  0  0  0
  8 26  1  1  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338601 (Potassium gibberellate)

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3D SDF for NP0338601 (Potassium gibberellate)

  Mrv0541 02241221422D          

 26 29  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.6696   -2.2015    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2106   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -1.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.8321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2477   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    1.0419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9396    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628   -0.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -1.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -0.3102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1406   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    0.5933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9176    0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974    0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 19 25  1  0  0  0  0
 15 25  1  0  0  0  0
  5 25  1  0  0  0  0
  8 26  1  1  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[K+].C[C@@]12CC3(CC1=C)C(CC2)C12OC(=O)[C@](C)(C1[C@@H]3C([O-])=O)[C@@H](O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5.K/c1-10-8-19-9-17(10,2)6-4-11(19)20-7-5-12(21)18(3,16(24)25-20)14(20)13(19)15(22)23;/h5,7,11-14,21H,1,4,6,8-9H2,2-3H3,(H,22,23);/q;+1/p-1/t11?,12-,13+,14?,17+,18-,19?,20?;/m0./s1

> <INCHI_KEY>
SKSAHWGPWISNRS-BKWLGIKGSA-M

> <FORMULA>
C20H23KO5

> <MOLECULAR_WEIGHT>
382.4919

> <EXACT_MASS>
382.118255707

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.48819730904507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium (5R,9S,11R,12S)-12-hydroxy-5,11-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.8102601686666673

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.065122112807494

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30602144757792

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2083806296709927

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
100.1996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium (5R,9S,11R,12S)-12-hydroxy-5,11-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338601 (Potassium gibberellate)
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PDB for NP0338601 (Potassium gibberellate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  K   UNK     0       0.000   0.000   0.000  0.00  0.00           K+1
HETATM    2  O   UNK     0       8.717  -4.109   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       7.860  -2.907   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.390  -3.048   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.477  -1.553   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.929  -0.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.256   0.917   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.438   1.945   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.487   0.715   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.008   0.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.382  -0.569   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.672   2.877   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.104   2.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.221   0.781   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.508  -0.011   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.877  -0.258   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.802  -1.170   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.084  -1.935   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.339  -0.579   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.462  -2.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.915   1.107   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.180   1.556   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.434   2.191   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.075   1.594   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.989  -1.177   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.403   3.122   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7   11   14                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   12   26                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    6                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14   16   24   25                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   15                                                       
CONECT   25   19   15    5                                                  
CONECT   26    8                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

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3D PDB for NP0338601 (Potassium gibberellate)
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SMILES for NP0338601 (Potassium gibberellate)
[K+].C[C@@]12CC3(CC1=C)C(CC2)C12OC(=O)[C@](C)(C1[C@@H]3C([O-])=O)[C@@H](O)C=C2
Download
INCHI for NP0338601 (Potassium gibberellate)
InChI=1S/C20H24O5.K/c1-10-8-19-9-17(10,2)6-4-11(19)20-7-5-12(21)18(3,16(24)25-20)14(20)13(19)15(22)23;/h5,7,11-14,21H,1,4,6,8-9H2,2-3H3,(H,22,23);/q;+1/p-1/t11?,12-,13+,14?,17+,18-,19?,20?;/m0./s1
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View in JSmol
Synonyms
ValueSource
Potassium gibberellic acidGenerator
Chemical FormulaC20H23KO5
Average Mass382.4919 Da
Monoisotopic Mass382.11826 Da
IUPAC Namepotassium (5R,9S,11R,12S)-12-hydroxy-5,11-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylate
Traditional Namepotassium (5R,9S,11R,12S)-12-hydroxy-5,11-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylate
CAS Registry NumberNot Available
SMILES
[K+].C[C@@]12CC3(CC1=C)C(CC2)C12OC(=O)[C@](C)(C1[C@@H]3C([O-])=O)[C@@H](O)C=C2
InChI Identifier
InChI=1S/C20H24O5.K/c1-10-8-19-9-17(10,2)6-4-11(19)20-7-5-12(21)18(3,16(24)25-20)14(20)13(19)15(22)23;/h5,7,11-14,21H,1,4,6,8-9H2,2-3H3,(H,22,23);/q;+1/p-1/t11?,12-,13+,14?,17+,18-,19?,20?;/m0./s1
InChI KeySKSAHWGPWISNRS-BKWLGIKGSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentC19-gibberellin 6-carboxylic acids  
Alternative Parents
Substituents
  • 20-norgibberellane-6-carboxylic acid
    • 

  • Diterpene lactone
    • 

  • Gamma butyrolactone
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid salt
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organic alkali metal salt
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic potassium salt
    • 

  • Organic salt
    • 

  • Organic zwitterion
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP2.23ALOGPS
logP1.81ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.31ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.66 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity100.2 m³·mol⁻¹ChemAxon
Polarizability35.49 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010124  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31327  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available