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Showing NP-Card for Gibberellin A88 (NP0049356)

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Record Information
Version2.0
Created at2022-03-17 21:11:12 UTC
Updated at2022-03-17 21:11:12 UTC
NP-MRD IDNP0049356
Secondary Accession NumbersNone
Natural Product Identification
Common NameGibberellin A88
Description Gibberellin A88 is found in Lygodium circinatum and Malus domestica .
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049356 (Gibberellin A88)


  Mrv1652303172222112D          

 25 29  0  0  1  0            999 V2000
    2.2777   -1.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -0.9726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7822   -0.6058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0941    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340    1.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -1.1680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0501   -1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -1.8526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3053   -2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -2.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -1.9161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3752   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -0.6954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0023   -0.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -0.2110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0034    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    0.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -1.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614   -0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764   -0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 12  1  6  0  0  0
  2 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
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  7 25  1  0  0  0  0
M  END
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3D MOL for NP0049356 (Gibberellin A88)

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3D SDF for NP0049356 (Gibberellin A88)

  Mrv1652303172222112D          

 25 29  0  0  1  0            999 V2000
    2.2777   -1.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -0.9726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7822   -0.6058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0941    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340    1.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -1.1680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0501   -1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -1.8526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3053   -2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -2.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -1.9161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3752   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -0.6954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0023   -0.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -0.2110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0034    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    0.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -1.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614   -0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764   -0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 12  1  6  0  0  0
  2 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
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  7 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049356

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](CC=C3[C@]11CC[C@H](O)[C@]2(C)C(=O)O1)C(=C)C4

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h4,10,12-14,20H,1,3,5-8H2,2H3,(H,21,22)/t10-,12+,13-,14-,17+,18+,19-/m1/s1

> <INCHI_KEY>
BSBICXIQCTXPMN-CJTBOLCHSA-N

> <FORMULA>
C19H22O5

> <MOLECULAR_WEIGHT>
330.38

> <EXACT_MASS>
330.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
109.91365675308693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,8S,9S,10R,11R,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-2-ene-9-carboxylic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.2326940340000005

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.444386897327597

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.251191140158931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0424850888268233

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
84.85179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,8S,9S,10R,11R,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-2-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0049356 (Gibberellin A88)
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PDB for NP0049356 (Gibberellin A88)
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       4.252  -2.420   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.668  -1.816   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.060  -1.131   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.642   0.617   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.101   1.567   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.410   2.095   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.250  -2.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.427  -2.891   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.656  -3.458   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.903  -4.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.298  -5.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.464  -3.622   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.949  -3.577   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.434  -3.851   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.275  -2.837   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.345  -1.298   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.871  -0.638   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.591  -0.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.740   0.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.076  -0.805   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.514   0.729   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.680  -2.221   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.941  -1.858   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.463  -1.316   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.502  -1.088   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13   18                                             
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8   12   25                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12    2   14   22                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    2   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13                                                       
CONECT   23    9   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    7                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

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3D PDB for NP0049356 (Gibberellin A88)
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SMILES for NP0049356 (Gibberellin A88)
[H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](CC=C3[C@]11CC[C@H](O)[C@]2(C)C(=O)O1)C(=C)C4
Download
INCHI for NP0049356 (Gibberellin A88)
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h4,10,12-14,20H,1,3,5-8H2,2H3,(H,21,22)/t10-,12+,13-,14-,17+,18+,19-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H22O5
Average Mass330.3800 Da
Monoisotopic Mass330.14672 Da
IUPAC Name(1S,5R,8S,9S,10R,11R,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-2-ene-9-carboxylic acid
Traditional Name(1S,5R,8S,9S,10R,11R,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-2-ene-9-carboxylic acid
CAS Registry Number146959-87-7
SMILES
[H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](CC=C3[C@]11CC[C@H](O)[C@]2(C)C(=O)O1)C(=C)C4
InChI Identifier
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h4,10,12-14,20H,1,3,5-8H2,2H3,(H,21,22)/t10-,12+,13-,14-,17+,18+,19-/m1/s1
InChI KeyBSBICXIQCTXPMN-CJTBOLCHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lygodium circinatumPlant
Malus domesticaPlant
Malus pumilaFooDB
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
logP1.52ALOGPS
logP1.23ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.25ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity84.85 m³·mol⁻¹ChemAxon
Polarizability109.91 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available