NP-MRD: Showing NP-Card for (1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid (NP0281316)

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Record Information

Version

2.0

Created at

2022-09-09 07:35:21 UTC

Updated at

2022-09-09 07:35:21 UTC

NP-MRD ID

NP0281316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid

Description

(1R,4aR,5S,8aR)-5-{[(1R,2S,7S,8R,9S,10S,12S,17S)-9,15-dihydroxy-2,6,6-trimethyl-18-methylidene-13,16-dioxo-14-(propan-2-yl)pentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]Octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid is found in Taiwania cryptomerioides. Based on a literature review very few articles have been published on (1R,4aR,5S,8aR)-5-{[(1R,2S,7S,8R,9S,10S,12S,17S)-9,15-dihydroxy-2,6,6-trimethyl-18-methylidene-13,16-dioxo-14-(propan-2-yl)pentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]Octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209352D          

 46 52  0  0  1  0            999 V2000
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M  END

     RDKit          2D

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  6  7  1  0
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  8 10  1  0
  8  9  2  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 44  1  0
 44 45  1  0
 45 46  1  0
 44 43  1  0
 43 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 23 24  1  6
 24 25  2  0
 24 26  1  0
 23 34  1  0
 40 43  1  0
 35 34  1  0
 14 16  1  0
 45 21  1  0
  6  5  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 27 76  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 31 83  1  0
 18 70  1  1
 17 68  1  0
 17 69  1  0
 16 67  1  1
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  1
 15 64  1  0
 15 65  1  0
 15 66  1  0
 13 62  1  0
 13 63  1  0
 12 60  1  0
 12 61  1  0
 11 58  1  0
 11 59  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
 10 57  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  6
 22 74  1  0
 22 75  1  0
 44100  1  6
 45101  1  6
 46102  1  0
 43 99  1  1
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
M  END


  Mrv1652309092209352D          

 46 52  0  0  1  0            999 V2000
   -0.5217   -3.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -2.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -1.9894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4428   -1.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5422   -2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666   -1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -2.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169   -1.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -1.4259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2413   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -1.6660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5415   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -1.2517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6688   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -2.4605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3598   -2.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -1.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4050   -1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -2.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    0.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    0.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -0.8358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6052   -0.7549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5181    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -1.5165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2929   -2.0914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8463   -2.8896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3276   -3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 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
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 32  1  6  0  0  0
 18 34  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 35  1  6  0  0  0
 44 43  1  1  0  0  0
 23 44  1  0  0  0  0
 44 45  1  0  0  0  0
 21 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0281316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(O)C(=O)[C@@]23[C@@H](C[C@H]4C(=C)CC[C@@H]5[C@]4(C)CCC[C@@]5(C)C(O)=O)C(=C)[C@@H]4C[C@@]2([C@H]([C@H]4O)[C@@H]2[C@]3(C)CCCC2(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O6/c1-20(2)27-30(42)33(44)40-25(18-24-21(3)12-13-26-36(24,7)15-11-16-37(26,8)34(45)46)22(4)23-19-39(40,32(27)43)28(29(23)41)31-35(5,6)14-10-17-38(31,40)9/h20,23-26,28-29,31,41-42H,3-4,10-19H2,1-2,5-9H3,(H,45,46)/t23-,24-,25-,26+,28+,29-,31-,36+,37+,38-,39+,40+/m0/s1

> <INCHI_KEY>
ZKLSSAOXRSBTCQ-RYGFHQRTSA-N

> <FORMULA>
C40H56O6

> <MOLECULAR_WEIGHT>
632.882

> <EXACT_MASS>
632.407689523

> <ALOGPS_LOGP>
5.45

> <ALOGPS_LOGS>
-5.76

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.974  -6.194   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.299  -4.933   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.131  -5.662   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.605  -5.214   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.953  -3.714   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.427  -3.265   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.612  -4.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.964  -3.348   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.662  -4.721   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -8.805  -2.058   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.775  -1.765   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.650  -0.713   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.177  -1.162   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.828  -2.662   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.317  -2.543   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.355  -3.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.011  -1.727   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.198  -2.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.248  -4.075   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.845  -5.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.248  -4.593   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.672  -5.036   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.104  -2.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.756  -2.955   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.349  -4.584   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.732  -1.691   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.513  -1.652   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.072  -2.554   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.751  -0.200   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.077  -0.298   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.210   1.347   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.487  -0.197   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.449   1.494   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.413  -1.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.996  -1.409   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.834   0.196   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.931  -0.185   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.458  -0.383   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.051  -1.805   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.116  -3.029   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.569  -3.847   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.891  -4.478   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.589  -2.831   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.413  -3.904   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.580  -5.394   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.478  -6.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5   15   16                                             
CONECT   15   14                                                            
CONECT   16   14    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   45                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   34   44                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   18   23   35                                             
CONECT   35   34   36   37   43                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   35   44                                                  
CONECT   44   43   23   45                                                  
CONECT   45   44   21   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Value	Source
(1R,4AR,5S,8ar)-5-{[(1R,2S,7S,8R,9S,10S,12S,17S)-9,15-dihydroxy-2,6,6-trimethyl-18-methylidene-13,16-dioxo-14-(propan-2-yl)pentacyclo[8.6.2.0,.0,.0,]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate	Generator

Chemical Formula

C₄₀H₅₆O₆

Average Mass

632.8820 Da

Monoisotopic Mass

632.40769 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C(=O)[C@@]23[C@@H](C[C@H]4C(=C)CC[C@@H]5[C@]4(C)CCC[C@@]5(C)C(O)=O)C(=C)[C@@H]4C[C@@]2([C@H]([C@H]4O)[C@@H]2[C@]3(C)CCCC2(C)C)C1=O

InChI Identifier

InChI=1S/C40H56O6/c1-20(2)27-30(42)33(44)40-25(18-24-21(3)12-13-26-36(24,7)15-11-16-37(26,8)34(45)46)22(4)23-19-39(40,32(27)43)28(29(23)41)31-35(5,6)14-10-17-38(31,40)9/h20,23-26,28-29,31,41-42H,3-4,10-19H2,1-2,5-9H3,(H,45,46)/t23-,24-,25-,26+,28+,29-,31-,36+,37+,38-,39+,40+/m0/s1

InChI Key

ZKLSSAOXRSBTCQ-RYGFHQRTSA-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

Species Name	Source	Reference
Taiwania cryptomerioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Cyclohexenone
Cyclic alcohol
Vinylogous acid
Ketone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Enol
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

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

163057979

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid (NP0281316)

MOL for NP0281316 ((1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D MOL for NP0281316 ((1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D SDF for NP0281316 ((1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D-SDF for NP0281316 ((1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

PDB for NP0281316 ((1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D PDB for NP0281316 ((1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

SMILES for NP0281316 ((1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

INCHI for NP0281316 ((1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

Structure for NP0281316 ((1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D Structure for NP0281316 ((1r,4ar,5s,8ar)-5-{[(1r,2s,7s,8r,9s,10s,12s,17s)-9,15-dihydroxy-14-isopropyl-2,6,6-trimethyl-18-methylidene-13,16-dioxopentacyclo[8.6.2.0¹,¹².0²,⁷.0⁸,¹²]octadec-14-en-17-yl]methyl}-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)