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Showing NP-Card for Gibberellin A87 (NP0049355)

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Record Information
Version2.0
Created at2022-03-17 21:11:10 UTC
Updated at2022-03-17 21:11:10 UTC
NP-MRD IDNP0049355
Secondary Accession NumbersNone
Natural Product Identification
Common NameGibberellin A87
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049355 (Gibberellin A87)


  Mrv1652303172222112D          

 28 32  0  0  1  0            999 V2000
    2.8034   -0.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6429   -0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -0.5873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8953    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -1.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7167   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3549   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -2.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2922   -3.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -4.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -4.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -2.2608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5095   -1.9302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -3.0171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2046   -3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -2.5266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2120   -2.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -1.3187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8093   -2.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -3.6502    0.0000 O   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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  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
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
Download

3D MOL for NP0049355 (Gibberellin A87)

Download
3D SDF for NP0049355 (Gibberellin A87)

  Mrv1652303172222112D          

 28 32  0  0  1  0            999 V2000
    2.8034   -0.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6429   -0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -0.5873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8953    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -1.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7167   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3549   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -2.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2922   -3.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -4.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -4.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -2.2608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5095   -1.9302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -3.0171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2046   -3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -2.5266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2120   -2.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -1.3187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8093   -2.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -3.6502    0.0000 O   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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  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
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0049355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h3-4,9-13,20-21,25H,1,5-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,16+,17+,18+,19-/m1/s1

> <INCHI_KEY>
DBCALXGMWSCZIP-FKKHPTNDSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.378

> <EXACT_MASS>
362.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
109.91365675308693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,8S,9S,10R,11R,12S)-4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.7239903233333327

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.145653775282998

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.079972895646508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.208380910538372

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
87.777

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,8S,9S,10R,11R,12S)-4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049355 (Gibberellin A87)
Download
PDB for NP0049355 (Gibberellin A87)
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       5.233  -1.131   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.023  -2.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.800  -1.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.394  -1.096   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.138   0.347   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.131  -2.527   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.671  -1.980   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.900  -3.173   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.803  -3.916   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.129  -4.946   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.519  -4.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.035  -4.661   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.601  -4.948   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.145  -6.673   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.943  -8.051   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.585  -7.528   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.229  -4.220   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       2.818  -3.603   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       3.139  -5.632   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.249  -6.991   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.901  -4.716   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.396  -5.290   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.845  -3.177   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.013  -2.174   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.526  -2.462   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.244  -3.824   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.627  -5.235   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.907  -6.814   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    2   10   13                                             
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13    9   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18   19   25                                             
CONECT   18   17                                                            
CONECT   19   17   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    2   17   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   19   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

Download
3D PDB for NP0049355 (Gibberellin A87)
Download
SMILES for NP0049355 (Gibberellin A87)
[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O
Download
INCHI for NP0049355 (Gibberellin A87)
InChI=1S/C19H22O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h3-4,9-13,20-21,25H,1,5-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,16+,17+,18+,19-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H22O7
Average Mass362.3780 Da
Monoisotopic Mass362.13655 Da
IUPAC Name(1R,2R,4S,5S,8S,9S,10R,11R,12S)-4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid
Traditional Name(1R,2R,4S,5S,8S,9S,10R,11R,12S)-4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O
InChI Identifier
InChI=1S/C19H22O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h3-4,9-13,20-21,25H,1,5-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,16+,17+,18+,19-/m1/s1
InChI KeyDBCALXGMWSCZIP-FKKHPTNDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Prunus aviumFooDB
Prunus cerasusFooDB
Prunus persicaFooDB
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
logP-0.36ALOGPS
logP-0.72ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity87.78 m³·mol⁻¹ChemAxon
Polarizability109.91 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available