NP-MRD: Showing NP-Card for cryptobeilic acid C (NP0043130)

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Record Information

Version

1.0

Created at

2021-06-21 00:37:27 UTC

Updated at

2021-06-30 00:18:38 UTC

NP-MRD ID

NP0043130

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cryptobeilic acid C

Provided By

JEOL Database JEOL Logo

Description

Cryptobeilic Acid C, also known as cryptobeilate C, belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. cryptobeilic acid C is found in Beilschmiedia cryptocaryoides. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on Cryptobeilic Acid C (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 26389426).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102373D          

 47 52  0  0  0  0            999 V2000
   -1.5496    4.7561    1.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    3.8463    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    3.9868    2.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    2.5161    2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    1.6406    2.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    0.2987    3.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -0.4389    4.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -0.0797    2.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4173   -1.2093    2.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7111   -0.9329    2.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6569   -1.0965    0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7502   -2.0003    0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4965   -2.0244   -4.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5475   -1.2074   -2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -0.5207   -4.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -0.9529   -5.7646 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5459   -1.9044   -5.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8344    1.1710   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1324    2.2857    1.7036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4582    1.1255    2.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7727    0.6011    1.9501 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5 29  1  0  0  0  0
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  3 28  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
M  END

     RDKit          3D

 47 52  0  0  0  0  0  0  0  0999 V2000
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   -2.1391    3.8463    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    3.9868    2.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4582    1.1255    2.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7727    0.6011    1.9501 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102373D          

 47 52  0  0  0  0            999 V2000
   -1.5496    4.7561    1.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    3.8463    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 33  1  1  0  0  0
  6  8  1  0  0  0  0
  8 30  1  6  0  0  0
  8 26  1  0  0  0  0
  6  7  2  0  0  0  0
 25  4  1  0  0  0  0
 27 47  1  1  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 11 34  1  1  0  0  0
  5 29  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
  3 28  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C(=O)[C@]2([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])C4=C([H])C5=C(OC([H])([H])O5)C([H])=C4[H])[C@@]4([H])C([H])=C([H])[C@]1([H])[C@]2([H])[C@@]34[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O5/c23-17-8-15(22(24)25)12-3-2-11-13(14-7-16(17)21(12)20(11)14)5-10-1-4-18-19(6-10)27-9-26-18/h1-4,6,8,11-14,16,20-21H,5,7,9H2,(H,24,25)/t11-,12+,13-,14+,16+,20-,21+/m1/s1

> <INCHI_KEY>
WIFSTHBLXUMVNG-OQBXOKOHSA-N

> <FORMULA>
C22H20O5

> <MOLECULAR_WEIGHT>
364.397

> <EXACT_MASS>
364.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.2698242174026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,6R,10R,11S,12S)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-9-oxotetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
3.079247887

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.577010154378788

> <JCHEM_PKA_STRONGEST_BASIC>
-4.735995439183889

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
97.9799

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,6R,10R,11S,12S)-2-(2H-1,3-benzodioxol-5-ylmethyl)-9-oxotetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 52  0  0  0  0  0  0  0  0999 V2000
   -1.5496    4.7561    1.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    3.8463    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    3.9868    2.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    2.5161    2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    1.6406    2.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    0.2987    3.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -0.4389    4.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -0.0797    2.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4173   -1.2093    2.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.9329    2.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6569   -1.0965    0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7502   -2.0003    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -2.0128   -1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -2.8185   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -2.8276   -3.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -2.0244   -4.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -1.2367   -3.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -1.2074   -2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -0.5207   -4.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -0.9529   -5.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -1.9044   -5.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    0.4393    0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8344    1.1710   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    2.0167    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    2.2857    1.7036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4582    1.1255    2.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7727    0.6011    1.9501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6491    4.8995    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    1.8352    3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -0.3086    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -1.1640    3.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.1943    2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.3692    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701   -1.4434    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -1.6732    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -3.0248    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -3.4429   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -3.4438   -4.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -0.5736   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -1.4113   -6.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.0745   -6.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    0.7019    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    1.0449   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    2.5828   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    3.1848    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    1.4438    3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    1.0841    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 17 18  1  0
 16 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 18 13  2  0
 25 24  1  0
 26 27  1  0
 27 22  1  0
 22 23  1  0
 23 24  2  0
 13 12  1  0
  4  2  1  0
 17 16  2  0
  2  1  2  0
 12 11  1  0
  2  3  1  0
  5  6  1  0
 27 10  1  0
  8  9  1  0
  9 10  1  0
 22 11  1  0
 10 11  1  0
 14 15  2  0
 25 45  1  6
 15 16  1  0
 26 46  1  1
 13 14  1  0
 22 42  1  6
  5  4  2  0
 10 33  1  1
  6  8  1  0
  8 30  1  6
  8 26  1  0
  6  7  2  0
 25  4  1  0
 27 47  1  1
 14 37  1  0
 15 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 12 35  1  0
 12 36  1  0
 11 34  1  1
  5 29  1  0
 23 43  1  0
 24 44  1  0
  3 28  1  0
  9 31  1  0
  9 32  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.550   4.756   1.320  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.139   3.846   1.874  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.418   3.987   2.257  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.567   2.516   2.182  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.277   1.641   2.928  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.710   0.299   3.254  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.268  -0.439   4.057  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.487  -0.080   2.469  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.417  -1.209   2.920  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.711  -0.933   2.132  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.657  -1.097   0.578  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.750  -2.000   0.007  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.681  -2.013  -1.502  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.725  -2.818  -2.161  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.629  -2.828  -3.557  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.497  -2.024  -4.263  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.429  -1.237  -3.632  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.547  -1.207  -2.258  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.183  -0.521  -4.508  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.620  -0.953  -5.765  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.546  -1.904  -5.617  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.865   0.439   0.423  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.834   1.171  -0.368  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.036   2.017   0.212  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.132   2.286   1.704  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.458   1.125   2.507  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.773   0.601   1.950  0.00  0.00           C+0
HETATM   28  H   UNK     0      -3.649   4.899   1.983  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.269   1.835   3.318  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.845  -0.309   1.456  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.603  -1.164   4.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.000  -2.194   2.689  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.600  -1.369   2.601  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.670  -1.443   0.238  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.744  -1.673   0.337  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.626  -3.025   0.379  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.047  -3.443  -1.582  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.898  -3.444  -4.066  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.292  -0.574  -1.788  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.414  -1.411  -6.365  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.239  -0.075  -6.298  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.868   0.702   0.060  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.846   1.045  -1.448  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.704   2.583  -0.436  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.463   3.185   1.912  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.614   1.444   3.550  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.652   1.084   2.391  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    4    1    3                                                  
CONECT    3    2   28                                                       
CONECT    4    2    5   25                                                  
CONECT    5    6    4   29                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6   30   26                                             
CONECT    9    8   10   31   32                                             
CONECT   10   27    9   11   33                                             
CONECT   11   12   22   10   34                                             
CONECT   12   13   11   35   36                                             
CONECT   13   18   12   14                                                  
CONECT   14   15   13   37                                                  
CONECT   15   14   16   38                                                  
CONECT   16   21   17   15                                                  
CONECT   17   18   19   16                                                  
CONECT   18   17   13   39                                                  
CONECT   19   20   17                                                       
CONECT   20   21   19   40   41                                             
CONECT   21   16   20                                                       
CONECT   22   27   23   11   42                                             
CONECT   23   22   24   43                                                  
CONECT   24   25   23   44                                                  
CONECT   25   26   24   45    4                                             
CONECT   26   25   27   46    8                                             
CONECT   27   26   22   10   47                                             
CONECT   28    3                                                            
CONECT   29    5                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

RDKit          3D

47 52  0  0  0  0  0  0  0  0999 V2000
   -1.5496    4.7561    1.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    3.8463    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    3.9868    2.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    2.5161    2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    1.6406    2.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    0.2987    3.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -0.4389    4.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -0.0797    2.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4173   -1.2093    2.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.9329    2.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6569   -1.0965    0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7502   -2.0003    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -2.0128   -1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -2.8185   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -2.8276   -3.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -2.0244   -4.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -1.2367   -3.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -1.2074   -2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -0.5207   -4.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -0.9529   -5.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -1.9044   -5.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    0.4393    0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8344    1.1710   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    2.0167    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    2.2857    1.7036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4582    1.1255    2.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7727    0.6011    1.9501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6491    4.8995    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    1.8352    3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -0.3086    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -1.1640    3.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.1943    2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.3692    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701   -1.4434    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -1.6732    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -3.0248    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -3.4429   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -3.4438   -4.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -0.5736   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -1.4113   -6.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.0745   -6.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    0.7019    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    1.0449   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    2.5828   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    3.1848    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    1.4438    3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    1.0841    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 17 18  1  0
 16 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 18 13  2  0
 25 24  1  0
 26 27  1  0
 27 22  1  0
 22 23  1  0
 23 24  2  0
 13 12  1  0
  4  2  1  0
 17 16  2  0
  2  1  2  0
 12 11  1  0
  2  3  1  0
  5  6  1  0
 27 10  1  0
  8  9  1  0
  9 10  1  0
 22 11  1  0
 10 11  1  0
 14 15  2  0
 25 45  1  6
 15 16  1  0
 26 46  1  1
 13 14  1  0
 22 42  1  6
  5  4  2  0
 10 33  1  1
  6  8  1  0
  8 30  1  6
  8 26  1  0
  6  7  2  0
 25  4  1  0
 27 47  1  1
 14 37  1  0
 15 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 12 35  1  0
 12 36  1  0
 11 34  1  1
  5 29  1  0
 23 43  1  0
 24 44  1  0
  3 28  1  0
  9 31  1  0
  9 32  1  0
M  END

View in JSmol

Synonyms

Value	Source
Cryptobeilate C	Generator

Chemical Formula

C₂₂H₂₀O₅

Average Mass

364.3970 Da

Monoisotopic Mass

364.13107 Da

IUPAC Name

(1S,2S,3R,6R,10R,11S,12S)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-9-oxotetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

Traditional Name

(1S,2S,3R,6R,10R,11S,12S)-2-(2H-1,3-benzodioxol-5-ylmethyl)-9-oxotetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])C(=O)[C@]2([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])C4=C([H])C5=C(OC([H])([H])O5)C([H])=C4[H])[C@@]4([H])C([H])=C([H])[C@]1([H])[C@]2([H])[C@@]34[H]

InChI Identifier

InChI=1S/C22H20O5/c23-17-8-15(22(24)25)12-3-2-11-13(14-7-16(17)21(12)20(11)14)5-10-1-4-18-19(6-10)27-9-26-18/h1-4,6,8,11-14,16,20-21H,5,7,9H2,(H,24,25)/t11-,12+,13-,14+,16+,20-,21+/m1/s1

InChI Key

WIFSTHBLXUMVNG-OQBXOKOHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Beilschmiedia cryptocaryoides	JEOL database	Talontsi, F. M., et al, J. Nat. Prod. 76, 97 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Cyclohexenone
Benzenoid
Ketone
Acetal
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2	ALOGPS
logP	3.08	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.98 m³·mol⁻¹	ChemAxon
Polarizability	38.27 Å³	ChemAxon
Number of Rings	6	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28536086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71521968

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]
Authors unspecified: Childhood Central Nervous System Atypical Teratoid/Rhabdoid Tumor Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389426 ]
Talontsi, F. M., et al. (2013). Talontsi, F. M., et al, J. Nat. Prod. 76, 97 (2013). J. Nat. Prod..

Showing NP-Card for cryptobeilic acid C (NP0043130)

MOL for NP0043130 (cryptobeilic acid C)

3D MOL for NP0043130 (cryptobeilic acid C)

3D SDF for NP0043130 (cryptobeilic acid C)

3D-SDF for NP0043130 (cryptobeilic acid C)

PDB for NP0043130 (cryptobeilic acid C)

3D PDB for NP0043130 (cryptobeilic acid C)

SMILES for NP0043130 (cryptobeilic acid C)

INCHI for NP0043130 (cryptobeilic acid C)

Structure for NP0043130 (cryptobeilic acid C)

3D Structure for NP0043130 (cryptobeilic acid C)