NP-MRD: Showing NP-Card for parvifolin J (NP0032056)

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Record Information

Version

2.0

Created at

2021-06-19 22:57:45 UTC

Updated at

2021-06-30 00:01:01 UTC

NP-MRD ID

NP0032056

Secondary Accession Numbers

None

Natural Product Identification

Common Name

parvifolin J

Provided By

JEOL Database JEOL Logo

Description

PARVIFOLINE J belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. parvifolin J is found in Isodon parvifolius. parvifolin J was first documented in 2006 (Li, L. -M., et al.). Based on a literature review very few articles have been published on PARVIFOLINE J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100573D          

 65 69  0  0  0  0            999 V2000
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   -0.3020    1.9645    0.4416 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100573D          

 65 69  0  0  0  0            999 V2000
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    1.7989    0.5152   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    1.1785   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0294   -3.4904   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2619    1.0866    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7309   -1.7006    3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -1.4790    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -2.7972    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -2.8348    3.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2031   -3.2054    3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -2.0918    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -2.3329    2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1  0  0  0
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 25 26  1  1  0  0  0
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 20 19  1  0  0  0  0
 20  7  1  0  0  0  0
 25 27  1  0  0  0  0
 16  7  1  0  0  0  0
 24 53  1  6  0  0  0
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 22 23  1  0  0  0  0
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 20 21  1  6  0  0  0
 17 24  1  0  0  0  0
  7  5  1  6  0  0  0
  9  4  1  0  0  0  0
  4  5  1  0  0  0  0
 29 28  1  0  0  0  0
  5  6  2  0  0  0  0
 19 18  1  0  0  0  0
 11 16  1  0  0  0  0
 29 30  1  0  0  0  0
 16 47  1  6  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
 13 15  2  0  0  0  0
 10 11  1  0  0  0  0
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 28 25  1  0  0  0  0
  4  3  1  0  0  0  0
 30 31  1  0  0  0  0
  3  2  1  0  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 29 62  1  0  0  0  0
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  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032056

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])[C@]([H])(O[H])[C@@]3(O[H])OC([H])([H])[C@@]12[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@]31C(=O)[C@]2([H])C([H])([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O8/c1-11(24)31-14-7-12-8-22(18(26)13(12)9-29-4)16(14)21-10-30-23(22,28)19(27)17(21)20(2,3)6-5-15(21)25/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13-,14+,15+,16+,17-,19+,21+,22+,23-/m1/s1

> <INCHI_KEY>
HSPWQVFLXJMEHX-SZUWUOETSA-N

> <FORMULA>
C23H34O8

> <MOLECULAR_WEIGHT>
438.517

> <EXACT_MASS>
438.225368055

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.4838884825548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,5S,6S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-3-yl acetate

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.27986012033333235

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.733685407681019

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.600384048534917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.972440412482687

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
107.9053

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,6S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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    1.8197   -2.3329    2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1
 24 22  1  0
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 16  7  1  0
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 29 30  1  0
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 13 15  2  0
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 31 65  1  0
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 27 59  1  0
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  3 35  1  0
  3 36  1  0
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  1 33  1  0
  1 34  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       1.053   1.584  -5.334  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.107   2.217  -4.062  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.034   1.902  -3.267  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.070   2.631  -1.940  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.934   2.127  -0.929  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.088   1.812  -1.198  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.302   1.964   0.442  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.929   2.885   0.259  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.390   2.491  -1.140  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.988   1.074  -1.087  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.580   0.236   0.152  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.743  -1.157  -0.195  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.015  -1.644  -0.152  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.009  -3.101  -0.498  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.021  -1.005   0.120  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.100   0.466   0.568  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.367  -0.048   2.008  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.172   0.996   3.022  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.361   2.313   2.799  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.180   2.393   1.618  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.587   3.745   1.450  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.403   1.480   1.902  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.490   1.648   0.996  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.952   0.002   1.978  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.723  -0.844   3.061  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.776  -0.221   4.473  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.193  -1.035   2.613  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.084  -2.246   3.160  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.593  -2.184   3.439  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.148  -1.474   2.312  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.529  -1.429   2.660  0.00  0.00           O+0
HETATM   32  H   UNK     0       0.174   1.920  -5.892  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.950   1.861  -5.894  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.034   0.496  -5.218  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.944   2.222  -3.791  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.105   0.817  -3.125  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.125   3.701  -2.095  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.652   3.947   0.276  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.702   2.742   1.021  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.137   3.190  -1.533  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.799   0.515  -2.009  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.082   1.179  -1.059  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.238   0.487   0.992  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.029  -3.490  -0.449  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.631  -3.239  -1.514  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.393  -3.649   0.220  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.483  -0.128  -0.153  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.046   0.724   4.055  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.262   1.087   2.964  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.485   3.816   1.819  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.803   1.803   2.866  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.149   1.628   0.075  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.240  -0.469   1.024  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.381   0.690   4.505  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.241  -0.917   5.183  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.791   0.019   4.872  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.735  -0.084   2.591  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.731  -1.701   3.298  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.252  -1.479   1.613  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.247  -2.797   2.224  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.573  -2.835   3.947  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.383  -1.706   4.403  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.203  -3.205   3.539  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.050  -2.092   1.411  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.820  -2.333   2.875  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   35   36                                             
CONECT    4    9    5    3   37                                             
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7   20   16    5    8                                             
CONECT    8    7    9   38   39                                             
CONECT    9    4    8   10   40                                             
CONECT   10    9   11   41   42                                             
CONECT   11   16   12   10   43                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13   44   45   46                                             
CONECT   15   13                                                            
CONECT   16    7   11   47   17                                             
CONECT   17   18   30   24   16                                             
CONECT   18   17   19   48   49                                             
CONECT   19   20   18                                                       
CONECT   20   22   19    7   21                                             
CONECT   21   20   50                                                       
CONECT   22   24   20   23   51                                             
CONECT   23   22   52                                                       
CONECT   24   22   53   25   17                                             
CONECT   25   26   27   24   28                                             
CONECT   26   25   54   55   56                                             
CONECT   27   25   57   58   59                                             
CONECT   28   29   25   60   61                                             
CONECT   29   28   30   62   63                                             
CONECT   30   17   29   31   64                                             
CONECT   31   30   65                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

RDKit          3D

65 69  0  0  0  0  0  0  0  0999 V2000
    1.0532    1.5837   -5.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    2.2170   -4.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    1.9023   -3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    2.6312   -1.9398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9342    2.1272   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    1.8120   -1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9645    0.4416 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9293    2.8848    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    2.4915   -1.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9885    1.0741   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.2360    0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7433   -1.1567   -0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -1.6438   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -3.1013   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -1.0054    0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    0.4655    0.5684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3670   -0.0477    2.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1721    0.9957    3.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    2.3128    2.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    2.3932    1.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5866    3.7448    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    1.4795    1.9022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4897    1.6476    0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    0.0024    1.9776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7229   -0.8444    3.0605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7757   -0.2209    4.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931   -1.0353    2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -2.2463    3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -2.1841    3.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -1.4741    2.3120 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5286   -1.4291    2.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740    1.9196   -5.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    1.8605   -5.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    0.4957   -5.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    2.2220   -3.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    0.8171   -3.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    3.7008   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    3.9469    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    2.7424    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    3.1903   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    0.5152   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    1.1785   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    0.4872    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -3.4904   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -3.2392   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -3.6492    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -0.1283   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    0.7244    4.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    1.0866    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849    3.8155    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    1.8034    2.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493    1.6275    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -0.4686    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    0.6897    4.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -0.9167    5.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    0.0190    4.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352   -0.0843    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -1.7006    3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -1.4790    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -2.7972    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -2.8348    3.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.7063    4.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -3.2054    3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -2.0918    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -2.3329    2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1
 24 22  1  0
 25 26  1  1
 22 20  1  0
 20 19  1  0
 20  7  1  0
 25 27  1  0
 16  7  1  0
 24 53  1  6
 25 24  1  0
 22 23  1  0
 17 30  1  0
 20 21  1  6
 17 24  1  0
  7  5  1  6
  9  4  1  0
  4  5  1  0
 29 28  1  0
  5  6  2  0
 19 18  1  0
 11 16  1  0
 29 30  1  0
 16 47  1  6
  7  8  1  0
 11 12  1  0
  8  9  1  0
 12 13  1  0
  9 10  1  0
 13 15  2  0
 10 11  1  0
 13 14  1  0
 28 25  1  0
  4  3  1  0
 30 31  1  0
  3  2  1  0
 17 16  1  0
  2  1  1  0
 29 62  1  0
 29 63  1  0
 28 60  1  0
 28 61  1  0
 30 64  1  6
 22 51  1  1
  8 38  1  0
  8 39  1  0
  9 40  1  6
 10 41  1  0
 10 42  1  0
 11 43  1  1
 31 65  1  0
 18 48  1  0
 18 49  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 23 52  1  0
 21 50  1  0
  4 37  1  6
 14 44  1  0
 14 45  1  0
 14 46  1  0
  3 35  1  0
  3 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₄O₈

Average Mass

438.5170 Da

Monoisotopic Mass

438.22537 Da

IUPAC Name

(1R,2S,3S,5S,6S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-3-yl acetate

Traditional Name

(1R,2S,3S,5S,6S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])[C@]([H])(O[H])[C@@]3(O[H])OC([H])([H])[C@@]12[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@]31C(=O)[C@]2([H])C([H])([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C23H34O8/c1-11(24)31-14-7-12-8-22(18(26)13(12)9-29-4)16(14)21-10-30-23(22,28)19(27)17(21)20(2,3)6-5-15(21)25/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13-,14+,15+,16+,17-,19+,21+,22+,23-/m1/s1

InChI Key

HSPWQVFLXJMEHX-SZUWUOETSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Isodon parvifolius	JEOL database	Li, L. -M., et al, J. Nat. Prod. 69, 645 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Kaurane diterpenoids

Alternative Parents

Substituents

Kaurane diterpenoid
Oxane
Cyclic alcohol
Carboxylic acid ester
Hemiacetal
Ketone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.14	ALOGPS
logP	0.28	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	10.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.91 m³·mol⁻¹	ChemAxon
Polarizability	45.48 Å³	ChemAxon
Number of Rings	5	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102185218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, L. -M., et al. (2006). Li, L. -M., et al, J. Nat. Prod. 69, 645 (2006) . J. Nat. Prod..

Showing NP-Card for parvifolin J (NP0032056)

MOL for NP0032056 (parvifolin J)

3D MOL for NP0032056 (parvifolin J)

3D SDF for NP0032056 (parvifolin J)

3D-SDF for NP0032056 (parvifolin J)

PDB for NP0032056 (parvifolin J)

3D PDB for NP0032056 (parvifolin J)

SMILES for NP0032056 (parvifolin J)

INCHI for NP0032056 (parvifolin J)

Structure for NP0032056 (parvifolin J)

3D Structure for NP0032056 (parvifolin J)