NP-MRD: Showing NP-Card for 3-Epigibberellin A1 (NP0086335)

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Record Information

Version

2.0

Created at

2022-04-29 06:38:47 UTC

Updated at

2022-04-29 06:38:47 UTC

NP-MRD ID

NP0086335

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Epigibberellin A1

Description

3-Epi-gibberellin A1, also known as 3-epiga1, belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. 3-Epigibberellin A1 is found in Carica papaya and Lactuca sativa . 3-Epi-gibberellin A1 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652307302019052D          

 27 31  0  0  1  0            999 V2000
    0.1406    1.0908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0865    2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    3.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    3.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    2.4293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8611    3.1322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4443    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    1.7545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3961    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    2.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    1.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    0.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    1.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    2.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    1.3441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3589    0.9318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6444    1.3441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6444    2.1692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7879    0.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -0.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    3.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  6  0  0  0
  6  2  1  6  0  0  0
  1  8  1  0  0  0  0
  1  9  1  1  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
  5 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  6  0  0  0
 22  5  1  0  0  0  0
 21 15  1  1  0  0  0
 21  1  1  0  0  0  0
 20 13  1  0  0  0  0
 20 12  1  6  0  0  0
 19 23  1  6  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 26  2  0  0  0  0
  6 27  1  0  0  0  0
  9 25  1  0  0  0  0
M  END

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -4.3276    0.4674    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    0.3416    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.2810    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    0.4288   -0.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9207   -0.2448   -1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -0.7770   -0.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2033   -1.0283   -1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -2.0102    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -1.6819    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -0.5334    0.8702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7804   -0.8181    0.3053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7119   -1.5675    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -1.6182    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -0.1952    0.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7621   -0.2046   -0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.3458   -0.8064 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9061    1.4995   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -0.7939   -1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -1.1537   -2.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -1.3236   -0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    0.6266    0.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0717    1.1867   -0.6825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0603    2.6363   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    3.3587   -1.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    3.2406    0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    1.3126    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -0.2421    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    1.6663    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    2.1236   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -1.0893   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    0.5247   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065   -0.3347   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -2.6972   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -2.5572    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -2.5920    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -1.5902    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    0.0764    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -1.1784    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624   -2.6131    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -2.0922    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -2.1471   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    0.3755    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    0.3391    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    1.6179   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    2.4020   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    1.2673   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    1.1433    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    0.9191   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    3.9031    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  1  6
  6  5  1  0
  5  4  1  0
  4  3  1  1
  3  2  1  0
  2  1  2  3
  4 22  1  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
 22 21  1  0
 21 16  1  0
 16 17  1  6
 16 14  1  0
 14 15  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 20  1  6
 20 18  1  0
 18 19  2  0
  4 10  1  0
 11 21  1  0
 11 10  1  0
  2  6  1  0
 18 16  1  0
 10 37  1  1
  9 35  1  0
  9 36  1  0
  8 33  1  0
  8 34  1  0
  7 32  1  0
  5 30  1  0
  5 31  1  0
  3 28  1  0
  3 29  1  0
  1 26  1  0
  1 27  1  0
 22 48  1  6
 25 49  1  0
 21 47  1  1
 17 44  1  0
 17 45  1  0
 17 46  1  0
 14 42  1  1
 15 43  1  0
 13 40  1  0
 13 41  1  0
 12 38  1  0
 12 39  1  0
M  END


  Mrv1652307302019052D          

 27 31  0  0  1  0            999 V2000
    0.1406    1.0908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0865    2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    3.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    3.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    2.4293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8611    3.1322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4443    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    1.7545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3961    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    2.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    1.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    0.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    1.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    2.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    1.3441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3589    0.9318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6444    1.3441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6444    2.1692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7879    0.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -0.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    3.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  6  0  0  0
  6  2  1  6  0  0  0
  1  8  1  0  0  0  0
  1  9  1  1  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
  5 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  6  0  0  0
 22  5  1  0  0  0  0
 21 15  1  1  0  0  0
 21  1  1  0  0  0  0
 20 13  1  0  0  0  0
 20 12  1  6  0  0  0
 19 23  1  6  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 26  2  0  0  0  0
  6 27  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086335

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1

> <INCHI_KEY>
JLJLRLWOEMWYQK-WWSAFQOPSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.395

> <EXACT_MASS>
348.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.669276024416355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.4010200203333335

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.44558757604102

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.195125021667938

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049278919443272

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
85.6069

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-20         0                                  
HETATM    1  C   UNK     0       0.262   2.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.028   4.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.704   6.013   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.128   6.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.272   4.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.474   5.847   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.696   3.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.158   3.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.739   0.572   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.247   0.253   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.200   5.586   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.365   2.945   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.549   0.198   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.236   3.123   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0      -1.200   0.979   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      -0.213   3.073   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -2.537   4.819   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.870   4.049   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.870   2.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.537   1.739   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.203   2.509   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.203   4.049   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.204   1.739   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.726   4.327   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.289  -0.573   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.204   3.895   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.733   6.733   0.000  0.00  0.00           O+0
CONECT    1    8    9   21                                                  
CONECT    2    8    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8   16   22                                             
CONECT    6    4    2   24   27                                             
CONECT    7    8   24                                                       
CONECT    8    5    7    2    1                                             
CONECT    9    1   10   25                                                  
CONECT   10    9                                                            
CONECT   11   12   22                                                       
CONECT   12   11   14   20                                                  
CONECT   13   20                                                            
CONECT   14   12                                                            
CONECT   15   21                                                            
CONECT   16    5                                                            
CONECT   17   18   22                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   13   12                                             
CONECT   21   20   22   15    1                                             
CONECT   22   17   21   11    5                                             
CONECT   23   19                                                            
CONECT   24    6    7   26                                                  
CONECT   25    9                                                            
CONECT   26   24                                                            
CONECT   27    6                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4AR,4BR,7S,9as,10S,10ar)-2,7-dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid	ChEBI
3-EpiGA1	ChEBI
3-Epigibberellin a1	ChEBI
(1S,2R,4AR,4BR,7S,9as,10S,10ar)-2,7-dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate	Generator
2-Epigibberellin A1	HMDB
3-epi-GA1	HMDB
3-epi-Gibberellin A1	HMDB
Pseudogibberellin A1	HMDB

Chemical Formula

C₁₉H₂₄O₆

Average Mass

348.3950 Da

Monoisotopic Mass

348.15729 Da

IUPAC Name

(1R,2R,5S,8S,9S,10R,11S,12R)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

Traditional Name

(1R,2R,5S,8S,9S,10R,11S,12R)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H](O)CC[C@@]21OC3=O

InChI Identifier

InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1

InChI Key

JLJLRLWOEMWYQK-WWSAFQOPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Carica papaya	LOTUS Database	35616633
Lactuca sativa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C19-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

20-norgibberellane-6-carboxylic acid
Diterpene lactone
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.24	ALOGPS
logP	0.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	85.61 m³·mol⁻¹	ChemAxon
Polarizability	35.67 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

HMDB0040944

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020788

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12310122

PDB ID

Not Available

ChEBI ID

142124

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3-Epigibberellin A1 (NP0086335)

MOL for NP0086335 (3-Epigibberellin A1)

3D MOL for NP0086335 (3-Epigibberellin A1)

3D SDF for NP0086335 (3-Epigibberellin A1)

3D-SDF for NP0086335 (3-Epigibberellin A1)

PDB for NP0086335 (3-Epigibberellin A1)

3D PDB for NP0086335 (3-Epigibberellin A1)

SMILES for NP0086335 (3-Epigibberellin A1)

INCHI for NP0086335 (3-Epigibberellin A1)

Structure for NP0086335 (3-Epigibberellin A1)

3D Structure for NP0086335 (3-Epigibberellin A1)