NP-MRD: Showing NP-Card for thaigranatumin J (NP0350821)

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Record Information

Version

2.0

Created at

2025-03-11 17:33:20 UTC

Updated at

2025-06-12 01:07:58 UTC

NP-MRD ID

NP0350821

Natural Product DOI

https://doi.org/10.57994/3805

Secondary Accession Numbers

None

Natural Product Identification

Common Name

thaigranatumin J

Description

Based on a literature review very few articles have been published on thaigranatumin J.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 06082317392D          

 43 47  0  0  1  0            999 V2000
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2314    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2027   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7557    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8698   -0.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -3.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -3.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -2.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408   -2.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2279   -0.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508   -0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    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
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 27 34  1  1  0  0  0
 27 35  1  0  0  0  0
 36 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 40  1  6  0  0  0
  7 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END


  Mrv2104 06082317392D          

 43 47  0  0  1  0            999 V2000
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2314    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2027   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7557    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8698   -0.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -3.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -3.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -2.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408   -2.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2279   -0.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508   -0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    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
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 27 34  1  1  0  0  0
 27 35  1  0  0  0  0
 36 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 40  1  6  0  0  0
  7 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C[C@]([H])([C@@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@]1([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])C[C@@H](O)[C@@]21C)C(O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O6/c1-9-37-27-18(16-20(38-27)26(35)29(4,5)36)19-10-11-21-30(19,6)14-12-22-31(7)15-13-24(33)28(2,3)23(31)17-25(34)32(21,22)8/h11,18-20,22-23,25-27,34-36H,9-10,12-17H2,1-8H3/t18-,19-,20+,22+,23-,25+,26?,27-,30-,31+,32-/m0/s1

> <INCHI_KEY>
HTRBBJRAFDUULP-NPACHVAQSA-N

> <FORMULA>
C32H52O6

> <MOLECULAR_WEIGHT>
532.762

> <EXACT_MASS>
532.376389394

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
61.35073151795578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(2S,3S,5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-ethoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1H,2H,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <JCHEM_LOGP>
4.192043035999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.09942124866422

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.050987117432257

> <JCHEM_PKA_STRONGEST_BASIC>
-0.32771080694983534

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
148.14010000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(2S,3S,5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-ethoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1H,2H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-23         0                                  
HETATM    1  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.032   4.031   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.509   2.583   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       5.978  -0.043   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       1.411   0.026   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       3.490  -1.770   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.081  -5.363   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.277  -6.089   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.389  -6.176   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.697  -6.989   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.576  -7.484   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.202  -4.868   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -0.263  -4.478   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.425  -0.155   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.961  -0.266   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.826   1.008   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      10.057   3.396   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   13                                             
CONECT    6    5                                                            
CONECT    7    5    8   40   41                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   19                                             
CONECT   12   11                                                            
CONECT   13   11    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   22                                             
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   26   36                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   34   35                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   27                                                            
CONECT   35   27   36                                                       
CONECT   36   35   24   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40    7                                                            
CONECT   41    7    2   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₆

Average Mass

532.7620 Da

Monoisotopic Mass

532.37639 Da

IUPAC Name

(1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(2S,3S,5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-ethoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1H,2H,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

Traditional Name

(1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(2S,3S,5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-ethoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1H,2H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C[C@]([H])([C@@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@]1([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])C[C@@H](O)[C@@]21C)C(O)C(C)(C)O

InChI Identifier

InChI=1S/C32H52O6/c1-9-37-27-18(16-20(38-27)26(35)29(4,5)36)19-10-11-21-30(19,6)14-12-22-31(7)15-13-24(33)28(2,3)23(31)17-25(34)32(21,22)8/h11,18-20,22-23,25-27,34-36H,9-10,12-17H2,1-8H3/t18-,19-,20+,22+,23-,25+,26?,27-,30-,31+,32-/m0/s1

InChI Key

HTRBBJRAFDUULP-NPACHVAQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	[email protected]	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.132470802 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.132470802, CDCl₃, simulated)	[email protected]	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Xylocarpus granatum		Not Available

Chemical Taxonomy

Classification

Not classified

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	4.19	ChemAxon
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-0.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	148.14 m³·mol⁻¹	ChemAxon
Polarizability	61.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for thaigranatumin J (NP0350821)

MOL for NP0350821 (thaigranatumin J)

3D MOL for NP0350821 (thaigranatumin J)

3D SDF for NP0350821 (thaigranatumin J)

3D-SDF for NP0350821 (thaigranatumin J)

PDB for NP0350821 (thaigranatumin J)

3D PDB for NP0350821 (thaigranatumin J)

SMILES for NP0350821 (thaigranatumin J)

INCHI for NP0350821 (thaigranatumin J)

Structure for NP0350821 (thaigranatumin J)

3D Structure for NP0350821 (thaigranatumin J)