NP-MRD: Showing NP-Card for thaigranatumin A (NP0350812)

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Record Information

Version

2.0

Created at

2025-03-11 16:46:40 UTC

Updated at

2025-06-12 01:07:58 UTC

NP-MRD ID

NP0350812

Natural Product DOI

https://doi.org/10.57994/3796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

thaigranatumin A

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 06082316532D          

 46 52  0  0  1  0            999 V2000
    3.7680    2.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    2.1078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4942    1.2701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6800    1.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    0.7265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3081    1.0044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7579    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316   -0.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    1.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    1.6853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9039    0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    0.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    2.2984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5750    3.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    3.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    2.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    4.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.8961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5525    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3611    2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    2.0997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1212    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848    1.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8644    1.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    0.9117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8280    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -1.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    2.3586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4891    2.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    3.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    4.2791    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  6 12  1  1  0  0  0
 13  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 13 16  1  6  0  0  0
 17 13  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  6  0  0  0
  5 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  6  0  0  0
 31 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 34 31  1  0  0  0  0
 34 25  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 42 34  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END


  Mrv2104 06082316532D          

 46 52  0  0  1  0            999 V2000
    3.7680    2.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    2.1078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4942    1.2701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6800    1.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    0.7265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3081    1.0044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7579    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316   -0.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    1.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    1.6853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9039    0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    0.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    2.2984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5750    3.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    3.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    2.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    4.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.8961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5525    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3611    2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    2.0997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1212    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848    1.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8644    1.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    0.9117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8280    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -1.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    2.3586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4891    2.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    3.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    4.2791    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  6 12  1  1  0  0  0
 13  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 13 16  1  6  0  0  0
 17 13  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  6  0  0  0
  5 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  6  0  0  0
 31 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 34 31  1  0  0  0  0
 34 25  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 42 34  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(=O)O[C@]3([H])[C@@]4([H])[C@@H](OC(=O)C(C)C)[C@@]5(C)CO[C@@]4(O)[C@](C)([C@@]4([H])CC[C@]1(C)[C@@H](O[C@@]234)C1=COC=C1)[C@@]5([H])CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O10/c1-15(2)26(34)40-24-22-25-30-17(29(5)18(11-20(32)36-6)28(24,4)14-38-31(22,29)35)7-9-27(3,19(30)12-21(33)39-25)23(41-30)16-8-10-37-13-16/h8,10,13,15,17-19,22-25,35H,7,9,11-12,14H2,1-6H3/t17-,18+,19-,22-,23+,24-,25-,27+,28+,29-,30+,31-/m1/s1

> <INCHI_KEY>
DCJHIADLTHHLOU-MJTZLQTLSA-N

> <FORMULA>
C31H40O10

> <MOLECULAR_WEIGHT>
572.651

> <EXACT_MASS>
572.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6R,8R,9R,13R,14R,15R,16R,19R,20S)-6-(furan-3-yl)-19-hydroxy-20-(2-methoxy-2-oxoethyl)-1,5,16-trimethyl-11-oxo-7,12,18-trioxahexacyclo[14.3.1.0^{2,8}.0^{5,9}.0^{8,13}.0^{14,19}]icosan-15-yl 2-methylpropanoate

> <JCHEM_LOGP>
3.1409184243333326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.326735829265305

> <JCHEM_PKA_STRONGEST_BASIC>
-2.855630258634047

> <JCHEM_POLAR_SURFACE_AREA>
130.73000000000002

> <JCHEM_REFRACTIVITY>
139.95800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6R,8R,9R,13R,14R,15R,16R,19R,20S)-6-(furan-3-yl)-19-hydroxy-20-(2-methoxy-2-oxoethyl)-1,5,16-trimethyl-11-oxo-7,12,18-trioxahexacyclo[14.3.1.0^{2,8}.0^{5,9}.0^{8,13}.0^{14,19}]icosan-15-yl 2-methylpropanoate

> <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  H   UNK     0       7.034   5.405   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.575   3.935   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.522   2.371   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.003   2.619   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.219   1.356   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.042   1.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.881   0.584   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.419   0.666   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.259  -0.625   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.797  -0.543   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.117   2.038   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       7.616   3.355   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       9.101   3.146   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.154   1.640   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.600   1.055   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.599   4.603   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.078   4.290   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.540   5.759   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.499   6.894   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.995   6.559   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.534   5.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.954   7.694   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.961   8.363   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.296  -0.182   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.449   1.673   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       4.765   0.165   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       2.994   0.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.335   1.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.224   2.820   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.674   4.259   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.374   3.919   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.093   5.460   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       3.567   4.892   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       3.892   3.307   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.480   1.949   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.096   1.702   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.546   0.264   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.385  -1.027   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.417  -2.225   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.021  -1.674   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.058  -0.136   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.058   4.403   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       6.513   4.906   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0       4.721   5.956   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.259   6.475   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.971   7.988   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17   42                                             
CONECT    3    2    4    5   15                                             
CONECT    4    3                                                            
CONECT    5    3    6   24   25                                             
CONECT    6    5    7   12   13                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    6                                                            
CONECT   13    6   14   16   17                                             
CONECT   14   13   15                                                       
CONECT   15   14    3                                                       
CONECT   16   13                                                            
CONECT   17   13    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19                                                            
CONECT   24    5                                                            
CONECT   25    5   26   27   34                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   36                                             
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31   45                                                       
CONECT   33   31                                                            
CONECT   34   31   25   35   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   29   37                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   34    2   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   32   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₁₀

Average Mass

572.6510 Da

Monoisotopic Mass

572.26215 Da

IUPAC Name

(1S,2R,5S,6R,8R,9R,13R,14R,15R,16R,19R,20S)-6-(furan-3-yl)-19-hydroxy-20-(2-methoxy-2-oxoethyl)-1,5,16-trimethyl-11-oxo-7,12,18-trioxahexacyclo[14.3.1.0^{2,8}.0^{5,9}.0^{8,13}.0^{14,19}]icosan-15-yl 2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(=O)O[C@]3([H])[C@@]4([H])[C@@H](OC(=O)C(C)C)[C@@]5(C)CO[C@@]4(O)[C@](C)([C@@]4([H])CC[C@]1(C)[C@@H](O[C@@]234)C1=COC=C1)[C@@]5([H])CC(=O)OC

InChI Identifier

InChI=1S/C31H40O10/c1-15(2)26(34)40-24-22-25-30-17(29(5)18(11-20(32)36-6)28(24,4)14-38-31(22,29)35)7-9-27(3,19(30)12-21(33)39-25)23(41-30)16-8-10-37-13-16/h8,10,13,15,17-19,22-25,35H,7,9,11-12,14H2,1-6H3/t17-,18+,19-,22-,23+,24-,25-,27+,28+,29-,30+,31-/m1/s1

InChI Key

DCJHIADLTHHLOU-MJTZLQTLSA-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)	shenli6052@sina.com	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	shenli6052@sina.com	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	shenli6052@sina.com	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	shenli6052@sina.com	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	shenli6052@sina.com	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	shenli6052@sina.com	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	shenli6052@sina.com	Guangdong Medical University	Li Shen	2025-03-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	shenli6052@sina.com	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

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.132470802, CDCl₃, simulated)	shenli6052@sina.com	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	3.14	ChemAxon
pKa (Strongest Acidic)	11.33	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	130.73 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.96 m³·mol⁻¹	ChemAxon
Polarizability	0 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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 A (NP0350812)

MOL for NP0350812 (thaigranatumin A)

3D MOL for NP0350812 (thaigranatumin A)

3D SDF for NP0350812 (thaigranatumin A)

3D-SDF for NP0350812 (thaigranatumin A)

PDB for NP0350812 (thaigranatumin A)

3D PDB for NP0350812 (thaigranatumin A)

SMILES for NP0350812 (thaigranatumin A)

INCHI for NP0350812 (thaigranatumin A)

Structure for NP0350812 (thaigranatumin A)

3D Structure for NP0350812 (thaigranatumin A)