NP-MRD: Showing NP-Card for (10z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl pyridine-3-carboxylate (NP0167461)

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Record Information

Version

2.0

Created at

2022-09-03 03:02:44 UTC

Updated at

2022-09-03 03:02:44 UTC

NP-MRD ID

NP0167461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl pyridine-3-carboxylate

Description

(10Z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]Hexadec-10-en-8-yl pyridine-3-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (10Z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]Hexadec-10-en-8-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205022D          

 43 47  0  0  0  0            999 V2000
    2.8788    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    3.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    3.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975    2.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    1.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    1.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5046   -0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7361   -1.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6428    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1948    1.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4559    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    2.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    3.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5344    3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115   -0.2339    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  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
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
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  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 35  1  0  0  0  0
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 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

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   -0.6864    2.2022    0.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5357    2.4487    1.6424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8606    3.9518    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    1.7630    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032205022D          

 43 47  0  0  0  0            999 V2000
    2.8788    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    3.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3784    1.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -1.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361   -1.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606   -1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -1.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    2.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    1.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799    2.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    2.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    3.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5344    3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115   -0.2339    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC23OC2(\C=C(C)/C(OC(C)=O)C(OC(=O)C2=CC=CN=C2)C2C(C(OC(C)=O)C(C)C3=O)C2(C)C)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO10/c1-15-12-32-28(41-20(6)36)16(2)13-31(32,43-32)27(37)17(3)25(40-19(5)35)22-23(30(22,7)8)26(24(15)39-18(4)34)42-29(38)21-10-9-11-33-14-21/h9-12,14,16-17,22-26,28H,13H2,1-8H3/b15-12-

> <INCHI_KEY>
LIDBPZOYRAXILI-QINSGFPZSA-N

> <FORMULA>
C32H39NO10

> <MOLECULAR_WEIGHT>
597.661

> <EXACT_MASS>
597.25739646

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.39586312296305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10Z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.120462196666665

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.756208053303105

> <JCHEM_PKA_STRONGEST_BASIC>
3.2398931295399573

> <JCHEM_POLAR_SURFACE_AREA>
147.69

> <JCHEM_REFRACTIVITY>
149.3203

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10Z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       5.374   7.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.921   6.458   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.419   6.115   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.969   5.330   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.515   3.858   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.976   3.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.561   5.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.669   3.063   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.011   1.671   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.433   1.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.210   0.144   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.820  -0.518   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.239   0.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.766   0.401   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.497   1.953   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.164   3.344   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.699   3.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.360   4.857   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.573   2.198   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.203  -1.033   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.354  -2.318   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.675  -1.487   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.655  -3.027   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.158  -1.072   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.974  -2.379   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.513  -2.325   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.237  -0.966   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.329  -3.632   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.182   0.078   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.421   1.600   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.800   3.009   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.977   4.002   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.425   3.479   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.697   1.963   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.602   4.472   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.051   3.950   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.228   4.943   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.956   6.459   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      11.508   6.981   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      10.331   5.988   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.619   0.632   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.003   1.309   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.728  -0.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9   11                                                       
CONECT   11   10    9   12   20                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   11   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   41                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30    5   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   30   29   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
(10Z)-4,9,13-Tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0,.0,]hexadec-10-en-8-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₂H₃₉NO₁₀

Average Mass

597.6610 Da

Monoisotopic Mass

597.25740 Da

IUPAC Name

(10Z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl pyridine-3-carboxylate

Traditional Name

(10Z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC1CC23OC2(\C=C(C)/C(OC(C)=O)C(OC(=O)C2=CC=CN=C2)C2C(C(OC(C)=O)C(C)C3=O)C2(C)C)C1OC(C)=O

InChI Identifier

InChI=1S/C32H39NO10/c1-15-12-32-28(41-20(6)36)16(2)13-31(32,43-32)27(37)17(3)25(40-19(5)35)22-23(30(22,7)8)26(24(15)39-18(4)34)42-29(38)21-10-9-11-33-14-21/h9-12,14,16-17,22-26,28H,13H2,1-8H3/b15-12-

InChI Key

LIDBPZOYRAXILI-QINSGFPZSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Ingol
Diterpenoid
Lathyrane diterpenoid
Tetracarboxylic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Oxane
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Ketone
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	2.98	ALOGPS
logP	3.12	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	16.76	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	147.69 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	149.32 m³·mol⁻¹	ChemAxon
Polarizability	61.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4515554

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16058107

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl pyridine-3-carboxylate (NP0167461)

MOL for NP0167461 ((10z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl pyridine-3-carboxylate)

3D MOL for NP0167461 ((10z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl pyridine-3-carboxylate)

3D SDF for NP0167461 ((10z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl pyridine-3-carboxylate)

3D-SDF for NP0167461 ((10z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl pyridine-3-carboxylate)

PDB for NP0167461 ((10z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl pyridine-3-carboxylate)

3D PDB for NP0167461 ((10z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl pyridine-3-carboxylate)

SMILES for NP0167461 ((10z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl pyridine-3-carboxylate)

INCHI for NP0167461 ((10z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl pyridine-3-carboxylate)

Structure for NP0167461 ((10z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl pyridine-3-carboxylate)

3D Structure for NP0167461 ((10z)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl pyridine-3-carboxylate)