NP-MRD: Showing NP-Card for Gambogic aldehyde (NP0085833)

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Record Information

Version

2.0

Created at

2022-04-29 06:17:15 UTC

Updated at

2022-04-29 06:17:15 UTC

NP-MRD ID

NP0085833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gambogic aldehyde

Description

Gambogic aldehyde is found in Garcinia hanburyi . Based on a literature review very few articles have been published on (2E)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]Docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208172D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292208172D          

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    2.5498   -0.3166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9747    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700    0.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9679   -0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360   -2.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322    2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    3.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5141   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    0.6864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7497    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555    1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1599    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7208    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4774    2.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9500    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    0.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  2  0  0  0  0
  9  8  1  1  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  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  1  0  0  0
  9 23  1  0  0  0  0
 10 24  2  0  0  0  0
  4 25  2  0  0  0  0
  3 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 37 44  1  1  0  0  0
 37 45  1  0  0  0  0
 33 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@@]1(C)OC2=C(C=C1)C(O)=C1C(=O)C3=C[C@@H]4C[C@H]5C(C)(C)O[C@@](C\C=C(/C)C=O)(C4=O)[C@@]35OC1=C2CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O7/c1-21(2)10-9-15-36(8)16-14-25-30(40)29-31(41)27-18-24-19-28-35(6,7)45-37(34(24)42,17-13-23(5)20-39)38(27,28)44-33(29)26(32(25)43-36)12-11-22(3)4/h10-11,13-14,16,18,20,24,28,40H,9,12,15,17,19H2,1-8H3/b23-13+/t24-,28+,36-,37+,38-/m1/s1

> <INCHI_KEY>
YXSZBHIMOCJKSF-VSLJVYANSA-N

> <FORMULA>
C38H44O7

> <MOLECULAR_WEIGHT>
612.763

> <EXACT_MASS>
612.308703757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.70221197403988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enal

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
7.6251408963333365

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.74340495136477

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.58152729675195

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9672536972991437

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
178.23620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      11.981  -3.523   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.455  -2.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.965  -1.624   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.901  -2.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.415  -2.161   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.595  -0.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.011   0.171   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.579  -3.546   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.093  -2.992   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.912  -1.962   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.760  -0.591   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.553   1.281   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.654   2.469   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.200   3.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.698   4.282   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.247   5.069   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.748   4.727   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.491   0.401   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.553   1.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.921   2.101   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.108   3.277   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.544   0.305   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.540  -1.471   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.437  -2.694   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.214  -4.391   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.555  -0.139   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.635   0.958   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.675   2.684   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.260   4.243   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.779   4.496   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.757   3.306   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.320   5.937   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.126   0.571   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.536  -0.913   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.026  -1.300   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.107  -0.203   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.697   1.281   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.333   1.628   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.464   2.848   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.965   2.506   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.012   3.635   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.558   5.106   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.514   3.293   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.840   2.927   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.206   1.668   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7   11   22                                             
CONECT    7    6   26                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10    6   12   18                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   11   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19    6   23                                                  
CONECT   23   22    9                                                       
CONECT   24   10                                                            
CONECT   25    4                                                            
CONECT   26    3    7   27                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27   34   45                                                  
CONECT   34   33    2   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   44   45                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   37                                                            
CONECT   45   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₄O₇

Average Mass

612.7630 Da

Monoisotopic Mass

612.30870 Da

IUPAC Name

(2E)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enal

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@@]1(C)OC2=C(C=C1)C(O)=C1C(=O)C3=C[C@@H]4C[C@H]5C(C)(C)O[C@@](C\C=C(/C)C=O)(C4=O)[C@@]35OC1=C2CC=C(C)C

InChI Identifier

InChI=1S/C38H44O7/c1-21(2)10-9-15-36(8)16-14-25-30(40)29-31(41)27-18-24-19-28-35(6,7)45-37(34(24)42,17-13-23(5)20-39)38(27,28)44-33(29)26(32(25)43-36)12-11-22(3)4/h10-11,13-14,16,18,20,24,28,40H,9,12,15,17,19H2,1-8H3/b23-13+/t24-,28+,36-,37+,38-/m1/s1

InChI Key

YXSZBHIMOCJKSF-VSLJVYANSA-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
Garcinia hanburyi	Plant	KNApSAcK

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	5.84	ALOGPS
logP	7.63	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	178.24 m³·mol⁻¹	ChemAxon
Polarizability	67.7 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

C00055856

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

163184061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Gambogic aldehyde (NP0085833)

MOL for NP0085833 (Gambogic aldehyde)

3D MOL for NP0085833 (Gambogic aldehyde)

3D SDF for NP0085833 (Gambogic aldehyde)

3D-SDF for NP0085833 (Gambogic aldehyde)

PDB for NP0085833 (Gambogic aldehyde)

3D PDB for NP0085833 (Gambogic aldehyde)

SMILES for NP0085833 (Gambogic aldehyde)

INCHI for NP0085833 (Gambogic aldehyde)

Structure for NP0085833 (Gambogic aldehyde)

3D Structure for NP0085833 (Gambogic aldehyde)