NP-MRD: Showing NP-Card for Karavoate Q (NP0084159)

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Record Information

Version

2.0

Created at

2022-04-29 04:58:36 UTC

Updated at

2022-04-29 04:58:36 UTC

NP-MRD ID

NP0084159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Karavoate Q

Description

Karavoate Q is found in Momordica balsamina . Based on a literature review very few articles have been published on CHEMBL3903874.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206582D          

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M  END

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M  END


  Mrv1652304292206582D          

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    6.2589   -1.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8313   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8313   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7939   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3249   -3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5549   -1.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7057   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -2.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1959   -2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  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  6  0  0  0
  7  8  1  0  0  0  0
  8  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
 11 13  2  0  0  0  0
  8 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 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
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0084159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](OC)C=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)C[C@@H](OC(=O)CCC(O)=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O6/c1-21(2)18-23(41-30(39)13-12-29(37)38)19-22(3)24-14-15-35(8)31-27(40-9)20-26-25(10-11-28(36)32(26,4)5)33(31,6)16-17-34(24,35)7/h18,20,22-25,27-28,31,36H,10-17,19H2,1-9H3,(H,37,38)/t22-,23+,24-,25-,27+,28+,31-,33+,34-,35+/m1/s1

> <INCHI_KEY>
YVHJVAYWUJTPKD-DKOHYKDJSA-N

> <FORMULA>
C35H56O6

> <MOLECULAR_WEIGHT>
572.827

> <EXACT_MASS>
572.407689523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
67.15930825071536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(4R,6R)-6-[(1S,2S,5S,9S,10R,11S,14R,15R)-5-hydroxy-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylhept-2-en-4-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
6.2757766026666655

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.408414509922824

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.452746869278278

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8703343473974922

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
162.56130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(4R,6R)-6-[(1S,2S,5S,9S,10R,11S,14R,15R)-5-hydroxy-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylhept-2-en-4-yl]oxy}-4-oxobutanoic acid

> <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  H   UNK     0       8.974  -5.003   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.017  -4.165   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.018  -3.395   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.352  -4.165   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.685  -3.395   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.352  -5.705   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.351  -1.855   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.683  -1.855   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.017  -1.085   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.549  -0.924   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.017   0.455   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.340  -5.929   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       4.769  -3.218   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.184  -6.972   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.154  -8.116   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.834  -4.941   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.305  -3.616   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       2.232  -4.042   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19   43                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8                                                            
CONECT   15    6   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   43                                             
CONECT   22   21                                                            
CONECT   23   21   24   25   39                                             
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   29   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   23   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   21    2   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₆

Average Mass

572.8270 Da

Monoisotopic Mass

572.40769 Da

IUPAC Name

4-{[(4R,6R)-6-[(1S,2S,5S,9S,10R,11S,14R,15R)-5-hydroxy-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylhept-2-en-4-yl]oxy}-4-oxobutanoic acid

Traditional Name

4-{[(4R,6R)-6-[(1S,2S,5S,9S,10R,11S,14R,15R)-5-hydroxy-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylhept-2-en-4-yl]oxy}-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](OC)C=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)C[C@@H](OC(=O)CCC(O)=O)C=C(C)C

InChI Identifier

InChI=1S/C35H56O6/c1-21(2)18-23(41-30(39)13-12-29(37)38)19-22(3)24-14-15-35(8)31-27(40-9)20-26-25(10-11-28(36)32(26,4)5)33(31,6)16-17-34(24,35)7/h18,20,22-25,27-28,31,36H,10-17,19H2,1-9H3,(H,37,38)/t22-,23+,24-,25-,27+,28+,31-,33+,34-,35+/m1/s1

InChI Key

YVHJVAYWUJTPKD-DKOHYKDJSA-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
Momordica balsamina	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	5.99	ALOGPS
logP	6.28	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.56 m³·mol⁻¹	ChemAxon
Polarizability	67.16 Å³	ChemAxon
Number of Rings	4	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

C00053404

Chemspider ID

76822358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134134655

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Karavoate Q (NP0084159)

MOL for NP0084159 (Karavoate Q)

3D MOL for NP0084159 (Karavoate Q)

3D SDF for NP0084159 (Karavoate Q)

3D-SDF for NP0084159 (Karavoate Q)

PDB for NP0084159 (Karavoate Q)

3D PDB for NP0084159 (Karavoate Q)

SMILES for NP0084159 (Karavoate Q)

INCHI for NP0084159 (Karavoate Q)

Structure for NP0084159 (Karavoate Q)

3D Structure for NP0084159 (Karavoate Q)