NP-MRD: Showing NP-Card for tinocrispol A (NP0036490)

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Record Information

Version

2.0

Created at

2021-06-20 19:39:00 UTC

Updated at

2021-06-30 00:08:10 UTC

NP-MRD ID

NP0036490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tinocrispol A

Provided By

JEOL Database JEOL Logo

Description

Tinocrispol A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. tinocrispol A is found in Tinospora crispa. tinocrispol A was first documented in 2012 (PMID: 22283497). Based on a literature review very few articles have been published on Tinocrispol A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121393D          

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     RDKit          3D

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M  END


  Mrv1652306202121393D          

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    4.5453    3.1168   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    0.2215    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -0.1511    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -2.3199    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -4.2366   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -4.3450    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -3.4634    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0  0  0  0
 20 14  1  0  0  0  0
 14 13  1  0  0  0  0
  6  5  2  0  0  0  0
 21 22  2  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 26 25  2  0  0  0  0
 14 15  1  0  0  0  0
 25 23  1  0  0  0  0
 11 12  1  1  0  0  0
 15 19  2  0  0  0  0
 11 23  1  0  0  0  0
  5 27  1  0  0  0  0
 10  9  1  0  0  0  0
 10 27  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 16 15  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  3  2  1  0  0  0  0
  7  9  1  0  0  0  0
  3  4  2  0  0  0  0
 11 13  1  0  0  0  0
  2  1  1  0  0  0  0
 23 21  1  0  0  0  0
 23 24  1  6  0  0  0
  7 33  1  6  0  0  0
  6 32  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  1  0  0  0
 26 49  1  0  0  0  0
 25 48  1  0  0  0  0
 14 43  1  1  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
  8 34  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 19 46  1  0  0  0  0
 17 45  1  0  0  0  0
 16 44  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036490

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-19-5-6-21(25)18(24)28-15(12-4-7-27-11-12)10-20(21,2)16(19)9-13(22)8-14(19)17(23)26-3/h4-8,11,13,15-16,22,25H,9-10H2,1-3H3/t13-,15-,16+,19-,20-,21-/m0/s1

> <INCHI_KEY>
XGVUXZKWEOGMNA-FWOAJCHQSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.416

> <EXACT_MASS>
388.152203113

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59437194205513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S,4aR,6aR,9R,10aR,10bS)-2-(furan-3-yl)-4a,9-dihydroxy-6a,10b-dimethyl-4-oxo-1H,2H,4H,4aH,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.6416755569999992

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.80477579209565

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.63194937958529

> <JCHEM_PKA_STRONGEST_BASIC>
-2.884403039027359

> <JCHEM_POLAR_SURFACE_AREA>
106.2

> <JCHEM_REFRACTIVITY>
99.43839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tinocrispol A

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.4956   -3.2096    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -2.7554    0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -3.2962    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -4.0949    1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -2.7371   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -2.6340   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -2.1328   -2.7387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3920   -3.0897   -3.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.8879   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -1.4161   -0.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7992    0.1313   -0.4862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6657    0.5579   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    0.9918   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    2.3094   -0.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.3750   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    4.3695   -2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    5.1092   -3.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    4.6404   -3.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    3.5953   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    2.7823    0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    1.9341    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    2.3535    2.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725    0.4342    0.9994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5722    0.1904    1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -0.4926    1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -1.7187    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -2.3663    0.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0127   -3.6740    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101   -2.7204    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -4.2921    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -2.9326    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -2.9199   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -1.2170   -3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -3.9447   -3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -2.8177   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -1.1947   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -1.5710   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    1.6266   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    0.0298   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.3987   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    0.4343   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.1924   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    2.1476   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    4.5274   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    5.9568   -3.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    3.1168   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    0.2215    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -0.1511    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -2.3199    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -4.2366   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -4.3450    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -3.4634    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 14  1  0
 14 13  1  0
  6  5  2  0
 21 22  2  0
 10 11  1  0
  7  8  1  0
 27 26  1  0
 27 28  1  1
 26 25  2  0
 14 15  1  0
 25 23  1  0
 11 12  1  1
 15 19  2  0
 11 23  1  0
  5 27  1  0
 10  9  1  0
 10 27  1  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
  5  3  1  0
  7  6  1  0
  3  2  1  0
  7  9  1  0
  3  4  2  0
 11 13  1  0
  2  1  1  0
 23 21  1  0
 23 24  1  6
  7 33  1  6
  6 32  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  1
 26 49  1  0
 25 48  1  0
 14 43  1  1
 13 41  1  0
 13 42  1  0
  8 34  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 19 46  1  0
 17 45  1  0
 16 44  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 24 47  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.496  -3.210   0.960  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.415  -2.755   0.145  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.213  -3.296   0.473  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.011  -4.095   1.374  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.141  -2.737  -0.399  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.412  -2.634  -1.716  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.452  -2.133  -2.739  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.392  -3.090  -3.790  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.958  -1.888  -2.209  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.042  -1.416  -0.739  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.799   0.131  -0.486  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.666   0.558  -0.781  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.733   0.992  -1.380  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.192   2.309  -0.717  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.421   3.375  -1.747  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.503   4.370  -2.195  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.161   5.109  -3.149  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.422   4.640  -3.323  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.576   3.595  -2.472  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.276   2.782   0.291  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.900   1.934   1.287  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.390   2.353   2.321  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.173   0.434   0.999  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.572   0.190   1.206  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.459  -0.493   1.943  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.035  -1.719   1.597  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.207  -2.366   0.223  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.013  -3.674   0.432  0.00  0.00           C+0
HETATM   29  H   UNK     0      -5.410  -2.720   0.613  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.623  -4.292   0.860  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.330  -2.933   2.006  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.389  -2.920  -2.103  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.851  -1.217  -3.183  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.141  -3.945  -3.400  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.537  -2.818  -2.300  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.476  -1.195  -2.881  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.102  -1.571  -0.481  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.828   1.627  -0.606  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.395   0.030  -0.162  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.928   0.399  -1.828  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.641   0.434  -1.646  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.235   1.192  -2.338  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.153   2.148  -0.210  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.488   4.527  -1.856  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.887   5.957  -3.762  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.545   3.117  -2.498  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.728   0.222   2.168  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.301  -0.151   2.965  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.444  -2.320   2.371  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.127  -4.237  -0.502  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.534  -4.345   1.154  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.018  -3.463   0.816  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6   27    3                                                  
CONECT    6    5    7   32                                                  
CONECT    7    8    6    9   33                                             
CONECT    8    7   34                                                       
CONECT    9   10    7   35   36                                             
CONECT   10   11    9   27   37                                             
CONECT   11   10   12   23   13                                             
CONECT   12   11   38   39   40                                             
CONECT   13   14   11   41   42                                             
CONECT   14   20   13   15   43                                             
CONECT   15   14   19   16                                                  
CONECT   16   17   15   44                                                  
CONECT   17   18   16   45                                                  
CONECT   18   19   17                                                       
CONECT   19   15   18   46                                                  
CONECT   20   21   14                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   25   11   21   24                                             
CONECT   24   23   47                                                       
CONECT   25   26   23   48                                                  
CONECT   26   27   25   49                                                  
CONECT   27   26   28    5   10                                             
CONECT   28   27   50   51   52                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   28                                                            
CONECT   51   28                                                            
CONECT   52   28                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

RDKit          3D

52 55  0  0  0  0  0  0  0  0999 V2000
   -4.4956   -3.2096    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -2.7554    0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -3.2962    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -4.0949    1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -2.7371   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -2.6340   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -2.1328   -2.7387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3920   -3.0897   -3.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.8879   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6657    0.5579   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    0.9918   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    2.3094   -0.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.3750   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    4.3695   -2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    5.1092   -3.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    4.6404   -3.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    3.5953   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    2.7823    0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    1.9341    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    2.3535    2.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725    0.4342    0.9994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5722    0.1904    1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -0.4926    1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -1.7187    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -2.3663    0.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0127   -3.6740    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101   -2.7204    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -4.2921    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -2.9326    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -2.9199   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -1.2170   -3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -3.9447   -3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -2.8177   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -1.1947   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -1.5710   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    1.6266   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    0.0298   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.3987   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    0.4343   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.1924   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    2.1476   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    4.5274   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    5.9568   -3.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    3.1168   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    0.2215    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -0.1511    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -2.3199    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -4.2366   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -4.3450    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -3.4634    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 14  1  0
 14 13  1  0
  6  5  2  0
 21 22  2  0
 10 11  1  0
  7  8  1  0
 27 26  1  0
 27 28  1  1
 26 25  2  0
 14 15  1  0
 25 23  1  0
 11 12  1  1
 15 19  2  0
 11 23  1  0
  5 27  1  0
 10  9  1  0
 10 27  1  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
  5  3  1  0
  7  6  1  0
  3  2  1  0
  7  9  1  0
  3  4  2  0
 11 13  1  0
  2  1  1  0
 23 21  1  0
 23 24  1  6
  7 33  1  6
  6 32  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  1
 26 49  1  0
 25 48  1  0
 14 43  1  1
 13 41  1  0
 13 42  1  0
  8 34  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 19 46  1  0
 17 45  1  0
 16 44  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 24 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₇

Average Mass

388.4160 Da

Monoisotopic Mass

388.15220 Da

IUPAC Name

methyl (2S,4aR,6aR,9R,10aR,10bS)-2-(furan-3-yl)-4a,9-dihydroxy-6a,10b-dimethyl-4-oxo-1H,2H,4H,4aH,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate

Traditional Name

tinocrispol A

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])=C(C(=O)OC([H])([H])[H])[C@@]2(C([H])=C([H])[C@]3(O[H])C(=O)O[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H24O7/c1-19-5-6-21(25)18(24)28-15(12-4-7-27-11-12)10-20(21,2)16(19)9-13(22)8-14(19)17(23)26-3/h4-8,11,13,15-16,22,25H,9-10H2,1-3H3/t13-,15-,16+,19-,20-,21-/m0/s1

InChI Key

XGVUXZKWEOGMNA-FWOAJCHQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Tinospora crispa	JEOL database	Lam, S. -H., et al, J. Nat. Prod. 75, 153 (2012)

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	1.52	ALOGPS
logP	1.64	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.44 m³·mol⁻¹	ChemAxon
Polarizability	39.59 Å³	ChemAxon
Number of Rings	4	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

26333272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101558920

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lam SH, Ruan CT, Hsieh PH, Su MJ, Lee SS: Hypoglycemic diterpenoids from Tinospora crispa. J Nat Prod. 2012 Feb 24;75(2):153-9. doi: 10.1021/np200692v. Epub 2012 Jan 27. [PubMed:22283497 ]
Lam, S. -H., et al. (2012). Lam, S. -H., et al, J. Nat. Prod. 75, 153 (2012). J. Nat. Prod..

Showing NP-Card for tinocrispol A (NP0036490)

MOL for NP0036490 (tinocrispol A)

3D MOL for NP0036490 (tinocrispol A)

3D SDF for NP0036490 (tinocrispol A)

3D-SDF for NP0036490 (tinocrispol A)

PDB for NP0036490 (tinocrispol A)

3D PDB for NP0036490 (tinocrispol A)

SMILES for NP0036490 (tinocrispol A)

INCHI for NP0036490 (tinocrispol A)

Structure for NP0036490 (tinocrispol A)

3D Structure for NP0036490 (tinocrispol A)