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Showing NP-Card for Gibberellin A64 (NP0048631)

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Record Information
Version2.0
Created at2022-03-17 20:59:37 UTC
Updated at2022-03-17 20:59:37 UTC
NP-MRD IDNP0048631
Secondary Accession NumbersNone
Natural Product Identification
Common NameGibberellin A64
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048631 (Gibberellin A64)


  Mrv1652303172221592D          

 27 31  0  0  1  0            999 V2000
    4.0528   -1.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -1.3181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6439   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981   -0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -1.3565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2335   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3570   -2.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3127   -3.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -2.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -2.8184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0948   -3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -3.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -3.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -2.2649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5112   -1.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -1.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0238   -1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -3.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -3.1448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2586   -3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -2.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -1.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
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3D MOL for NP0048631 (Gibberellin A64)

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3D SDF for NP0048631 (Gibberellin A64)

  Mrv1652303172221592D          

 27 31  0  0  1  0            999 V2000
    4.0528   -1.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -1.3181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6439   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981   -0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -1.3565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2335   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3570   -2.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3127   -3.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -2.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -2.8184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0948   -3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -3.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -3.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -2.2649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5112   -1.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -1.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0238   -1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -3.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -3.1448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2586   -3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -2.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -1.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@]1(C)C(=O)OC2

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-10-11-4-5-12-19-7-3-6-18(2,17(24)25-9-19)14(19)13(16(22)23)20(12,8-11)15(10)21/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13-,14-,15-,18+,19-,20-/m1/s1

> <INCHI_KEY>
MJFVMFNFTCKAEV-IYMJIGDPSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R,7R,8R,9S,10S,11S)-7-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.8948029736666672

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.14106402682394

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.337267372520261

> <JCHEM_PKA_STRONGEST_BASIC>
-3.186464290693702

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.64649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,7R,8R,9S,10S,11S)-7-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0048631 (Gibberellin A64)
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PDB for NP0048631 (Gibberellin A64)
HEADER    PROTEIN                                 17-MAR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-22         0                                  
HETATM    1  H   UNK     0       7.565  -2.467   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.025  -2.460   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.802  -1.036   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.396  -1.102   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.133  -2.532   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.903  -3.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.807  -3.922   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.133  -4.952   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.050  -6.489   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.522  -4.095   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.948  -4.676   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.295  -5.261   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.777  -6.486   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.537  -7.400   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.188  -7.102   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.232  -4.228   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       2.821  -3.611   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       4.577  -2.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.645  -3.292   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.615  -4.832   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.505  -5.900   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.966  -5.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.349  -7.282   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.898  -4.761   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.464  -5.323   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.927  -3.221   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.037  -2.153   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   18                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8   12                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    5   11                                                  
CONECT   11   10                                                            
CONECT   12    7   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16    2   19   27                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

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3D PDB for NP0048631 (Gibberellin A64)
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SMILES for NP0048631 (Gibberellin A64)
[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@]1(C)C(=O)OC2
Download
INCHI for NP0048631 (Gibberellin A64)
InChI=1S/C20H26O5/c1-10-11-4-5-12-19-7-3-6-18(2,17(24)25-9-19)14(19)13(16(22)23)20(12,8-11)15(10)21/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13-,14-,15-,18+,19-,20-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H26O5
Average Mass346.4230 Da
Monoisotopic Mass346.17802 Da
IUPAC Name(1R,2S,5R,7R,8R,9S,10S,11S)-7-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid
Traditional Name(1R,2S,5R,7R,8R,9S,10S,11S)-7-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid
CAS Registry Number73208-09-0
SMILES
[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@]1(C)C(=O)OC2
InChI Identifier
InChI=1S/C20H26O5/c1-10-11-4-5-12-19-7-3-6-18(2,17(24)25-9-19)14(19)13(16(22)23)20(12,8-11)15(10)21/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13-,14-,15-,18+,19-,20-/m1/s1
InChI KeyMJFVMFNFTCKAEV-IYMJIGDPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Helianthus annuus L.FooDB
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
logP2.14ALOGPS
logP1.89ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.34ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity88.65 m³·mol⁻¹ChemAxon
Polarizability0 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available