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Showing NP-Card for gibberellin A29-catabolite (NP0339644)

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Record Information
Version2.0
Created at2024-09-11 22:51:20 UTC
Updated at2024-09-11 22:51:20 UTC
NP-MRD IDNP0339644
Secondary Accession NumbersNone
Natural Product Identification
Common Namegibberellin A29-catabolite
Description Based on a literature review very few articles have been published on gibberellin A29-catabolite.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339644 (gibberellin A29-catabolite)


  Mrv2104 05272301232D          

 25 28  0  0  0  0            999 V2000
    3.9836    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934   -1.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -1.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    1.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    1.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 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
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
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3D MOL for NP0339644 (gibberellin A29-catabolite)

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3D SDF for NP0339644 (gibberellin A29-catabolite)

  Mrv2104 05272301232D          

 25 28  0  0  0  0            999 V2000
    3.9836    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934   -1.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -1.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    1.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    1.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 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
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CC(=O)C=C2C3CCC4(O)CC3(CC4=C)C(C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
CFYSKMXAQIWPNE-UHFFFAOYNA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.04875850182516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-7-ene-2,4-dicarboxylic acid

> <JCHEM_LOGP>
0.9016076673333342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.523645391481133

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8510959412172974

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8756654406398049

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
87.52359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-7-ene-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339644 (gibberellin A29-catabolite)
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PDB for NP0339644 (gibberellin A29-catabolite)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       7.436   2.459   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.349   1.219   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.631   0.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.532  -1.172   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.814  -2.025   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.152  -1.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.870  -1.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.969   0.535   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.519   1.095   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.434  -0.062   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.352  -1.423   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.652  -2.889   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.044  -2.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.159  -1.561   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.329  -0.880   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.724   0.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.281   0.544   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.084   0.907   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.755  -2.194   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.176   2.597   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.705   3.050   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.305   3.644   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.412   2.333   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.908   1.969   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.978   3.811   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   23                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   15   18                                             
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   19                                             
CONECT   15   14   10                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10                                                       
CONECT   19   14                                                            
CONECT   20    9   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    2   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

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3D PDB for NP0339644 (gibberellin A29-catabolite)
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SMILES for NP0339644 (gibberellin A29-catabolite)
CC1(CC(=O)C=C2C3CCC4(O)CC3(CC4=C)C(C12)C(O)=O)C(O)=O
Download
INCHI for NP0339644 (gibberellin A29-catabolite)
InChI=1/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H22O6
Average Mass346.3790 Da
Monoisotopic Mass346.14164 Da
IUPAC Name12-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-7-ene-2,4-dicarboxylic acid
Traditional Name12-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-7-ene-2,4-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(CC(=O)C=C2C3CCC4(O)CC3(CC4=C)C(C12)C(O)=O)C(O)=O
InChI Identifier
InChI=1/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)
InChI KeyCFYSKMXAQIWPNE-UHFFFAOYNA-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
logP0.9ChemAxon
pKa (Strongest Acidic)3.85ChemAxon
pKa (Strongest Basic)-0.88ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity87.52 m³·mol⁻¹ChemAxon
Polarizability35.05 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 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 ReferencesNot Available