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Showing NP-Card for Gibberellin A12 (NP0048125)

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Record Information
Version2.0
Created at2022-03-17 20:51:29 UTC
Updated at2022-03-17 20:51:29 UTC
NP-MRD IDNP0048125
Secondary Accession NumbersNone
Natural Product Identification
Common NameGibberellin A12
DescriptionGibberellin A12 belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position. Gibberellin A12 is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048125 (Gibberellin A12)


  Mrv0541 02241218532D          

 24 27  0  0  0  0            999 V2000
   -1.6915   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    1.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
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3D MOL for NP0048125 (Gibberellin A12)

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3D SDF for NP0048125 (Gibberellin A12)

  Mrv0541 02241218532D          

 24 27  0  0  0  0            999 V2000
   -1.6915   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    1.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0048125

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCCC(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
UJFQJDAESQJXTG-UHFFFAOYSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.20836249444401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.586006612666667

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.895128856042078

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216844489832517

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
89.00249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0048125 (Gibberellin A12)
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PDB for NP0048125 (Gibberellin A12)
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  C   UNK     0      -3.157  -2.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.544  -1.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.544  -0.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.311   0.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.544   1.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.544   0.077   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.311  -0.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.924   0.077   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.693  -0.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.616  -1.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.003  -2.078   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.079  -3.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.538  -3.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.386  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.771  -1.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.771  -3.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.771  -0.078   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.386   0.384   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.384   1.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.229   3.312   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.924   2.078   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.774   3.465   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.004   2.078   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.463   2.387   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17   23                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14   18                                             
CONECT   10    9   11                                                       
CONECT   11    7   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13   15                                                  
CONECT   15    1   14   16   17                                             
CONECT   16   15                                                            
CONECT   17    4   15   18                                                  
CONECT   18    9   17   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   23                                                            
CONECT   23    4   22   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

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3D PDB for NP0048125 (Gibberellin A12)
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SMILES for NP0048125 (Gibberellin A12)
CC12CCCC(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O
Download
INCHI for NP0048125 (Gibberellin A12)
InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H28O4
Average Mass332.4339 Da
Monoisotopic Mass332.19876 Da
IUPAC Name4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
Traditional Name4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
CAS Registry Number1164-45-0
SMILES
CC12CCCC(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O
InChI Identifier
InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)
InChI KeyUJFQJDAESQJXTG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
Cucurbita maximaFooDB
Fragaria x ananassaFooDB
Malus pumilaFooDB
Pisum sativumFooDB
Raphanus sativusFooDB
Sechium eduleFooDB
Spinacia oleraceaFooDB
Zea mays L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentC20-gibberellin 6-carboxylic acids  
Alternative Parents
Substituents
  • Gibberellane-6-carboxylic acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic 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
logP3.27ALOGPS
logP3.59ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity89 m³·mol⁻¹ChemAxon
Polarizability36.21 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013659  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12310173  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available