NP-MRD: Showing NP-Card for gibberellin a9 methyl ester (NP0308598)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 02:28:59 UTC

Updated at

2022-09-11 02:28:59 UTC

NP-MRD ID

NP0308598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gibberellin a9 methyl ester

Description

Gibberellin A9 methyl ester, also known as methyl gibberellin A9 or GA9 methyl ester, belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. gibberellin a9 methyl ester is found in Lygodium microphyllum. Based on a literature review a small amount of articles have been published on gibberellin A9 methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
    4.5425    0.2729   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -0.0202   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    0.5555   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -0.0352    0.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7743   -0.4300    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -1.0340    0.6165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6474   -2.3208   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -2.5406   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -1.3264   -0.5744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0102   -1.2528   -0.1762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9516   -2.1313   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -2.0417   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -0.5696   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.2902    0.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1197    1.6757    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -0.3884    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.1215    2.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -1.3704    1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    0.2300   -0.4171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1898    0.8379    0.3415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0023    2.2456   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    2.7542   -0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    3.0959    0.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    4.4433    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035   -0.2240   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874    1.0235   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    1.6468   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.3282   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    0.4007    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -1.2227    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -1.1504    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -3.1591    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -2.3039   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -3.3307   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -2.9181    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -1.1650   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -1.7633   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -3.1537   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -2.2907    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -2.6638   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852   -0.5196    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.3257   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    2.3168    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    1.6979    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    2.1611   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    0.4903   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    0.8403    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    4.8590   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    5.0354    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    4.5724   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 21 20  1  0
 20 19  1  0
 19 14  1  0
 14 15  1  1
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 18  1  1
 18 16  1  0
 16 17  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  6
  3  2  1  0
  2  1  2  3
  4 20  1  0
 10 19  1  0
  4  9  1  0
 16 14  1  0
  2  6  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 20 47  1  1
 19 46  1  6
 15 43  1  0
 15 44  1  0
 15 45  1  0
 13 41  1  0
 13 42  1  0
 12 39  1  0
 12 40  1  0
 11 37  1  0
 11 38  1  0
  9 36  1  6
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  6 31  1  1
  5 29  1  0
  5 30  1  0
  3 27  1  0
  3 28  1  0
  1 25  1  0
  1 26  1  0
M  END


  Mrv1652309112204292D          

 24 28  0  0  1  0            999 V2000
    6.1457   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -1.3568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6689   -1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   -1.9378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0080   -2.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -2.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -2.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8111   -2.0778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4387   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -0.4353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4162    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941   -1.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -1.1491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3307   -0.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4368   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044    1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  4  9  1  0  0  0  0
  9 10  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  1  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  6  0  0  0
 19 14  1  1  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H]1[C@@H]2[C@@]3(C)CCC[C@@]2(OC3=O)[C@@H]2CC[C@@H]3C[C@]12CC3=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18-,19+,20-/m1/s1

> <INCHI_KEY>
GKRMJALKMNRHGF-WARWBDHMSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.89744027095746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate

> <JCHEM_LOGP>
2.937024908333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.800476853135016

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
87.33239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      11.472  -1.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.144  -1.999   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.649  -1.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.486  -2.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.715  -3.149   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.985  -3.617   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.348  -5.112   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.758  -5.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.816  -4.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.247  -3.879   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.419  -2.879   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.504  -0.926   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.132  -0.420   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.643  -0.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.644   0.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.022  -2.221   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.482  -2.273   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.735  -3.586   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.829  -2.145   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.217  -1.580   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.415  -0.053   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.192   0.882   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.837   0.539   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.035   2.066   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   20                                             
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   18   19                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   19                                             
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10                                                       
CONECT   19   14   10   20                                                  
CONECT   20   19    4   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Value	Source
GA9 methyl ester	ChEBI
MeGA9	ChEBI
Methyl 1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate	ChEBI
Methyl ga9	ChEBI
Methyl gibberellin a9	ChEBI
O-Methyl gibberellin a9	ChEBI
Methyl 1b-methyl-8-methylidene-13-oxo-4a,1a-epoxymethano-4aalpha,4bbeta-gibbane-10b-carboxylate	Generator
Methyl 1b-methyl-8-methylidene-13-oxo-4a,1a-epoxymethano-4aalpha,4bbeta-gibbane-10b-carboxylic acid	Generator
Methyl 1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid	Generator
Methyl 1β-methyl-8-methylidene-13-oxo-4a,1α-epoxymethano-4aalpha,4bbeta-gibbane-10β-carboxylate	Generator
Methyl 1β-methyl-8-methylidene-13-oxo-4a,1α-epoxymethano-4aalpha,4bbeta-gibbane-10β-carboxylic acid	Generator

Chemical Formula

C₂₀H₂₆O₄

Average Mass

330.4240 Da

Monoisotopic Mass

330.18311 Da

IUPAC Name

methyl (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate

Traditional Name

methyl (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H]1[C@@H]2[C@@]3(C)CCC[C@@]2(OC3=O)[C@@H]2CC[C@@H]3C[C@]12CC3=C

InChI Identifier

InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18-,19+,20-/m1/s1

InChI Key

GKRMJALKMNRHGF-WARWBDHMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lygodium microphyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

20-norgibberellane diterpenoid
Diterpene lactone
Diterpenoid
Gibberellin
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

methyl ester (CHEBI:73256 )
lactone (CHEBI:73256 )
gibberellin ester (CHEBI:73256 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.94	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	87.33 m³·mol⁻¹	ChemAxon
Polarizability	35.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28296283

KEGG Compound ID

Not Available

BioCyc ID

CPD-12331

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14057252

PDB ID

Not Available

ChEBI ID

73256

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for gibberellin a9 methyl ester (NP0308598)

MOL for NP0308598 (gibberellin a9 methyl ester)

3D MOL for NP0308598 (gibberellin a9 methyl ester)

3D SDF for NP0308598 (gibberellin a9 methyl ester)

3D-SDF for NP0308598 (gibberellin a9 methyl ester)

PDB for NP0308598 (gibberellin a9 methyl ester)

3D PDB for NP0308598 (gibberellin a9 methyl ester)

SMILES for NP0308598 (gibberellin a9 methyl ester)

INCHI for NP0308598 (gibberellin a9 methyl ester)

Structure for NP0308598 (gibberellin a9 methyl ester)

3D Structure for NP0308598 (gibberellin a9 methyl ester)