NP-MRD: Showing NP-Card for (1s,3ar,3br,5as,7s,9ar,9br,11ar)-1-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0235681)

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Record Information

Version

2.0

Created at

2022-09-06 18:23:24 UTC

Updated at

2022-09-06 18:23:25 UTC

NP-MRD ID

NP0235681

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3ar,3br,5as,7s,9ar,9br,11ar)-1-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate

Description

(1R,2R,5S,7S,10R,11R,14S,15R)-14-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (1R,2R,5S,7S,10R,11R,14S,15R)-14-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220232D          

 44 48  0  0  1  0            999 V2000
   -1.1006   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0698   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  6  0  0  0
  8  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
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 39 40  1  0  0  0  0
 16 40  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  6  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
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 43100  1  0
 43101  1  0
 42 98  1  0
 44102  1  0
 44103  1  0
 44104  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  8 55  1  6
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  1
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  6
 18 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  6
 25 77  1  0
 26 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  1
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
M  END


  Mrv1652309062220232D          

 44 48  0  0  1  0            999 V2000
   -1.1006   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0698   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -2.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    1.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.9763    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  6  0  0  0
  8  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 27 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 16 40  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  6  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235681

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(=O)\C=C\C4=CC=C(O)C=C4)C(C)(C)[C@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O4/c1-26(2)27(3)18-25-40(9,43)31-19-23-38(7)30(31)15-16-33-37(6)22-21-34(36(4,5)32(37)20-24-39(33,38)8)44-35(42)17-12-28-10-13-29(41)14-11-28/h10-14,17,26,30-34,41,43H,3,15-16,18-25H2,1-2,4-9H3/b17-12+/t30-,31+,32-,33-,34+,37+,38-,39-,40+/m1/s1

> <INCHI_KEY>
SCEJDYBXNWSAHA-AVWCOXAJSA-N

> <FORMULA>
C40H60O4

> <MOLECULAR_WEIGHT>
604.916

> <EXACT_MASS>
604.449160412

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.887715299368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7S,10R,11R,14S,15R)-14-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
9.915980764999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.39861436663275

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38905197520100077

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
180.66810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7S,10R,11R,14S,15R)-14-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.054  -0.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.529   0.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.416  -1.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.164  -2.457   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.997  -2.728   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.435  -4.618   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.354  -5.288   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.870  -5.559   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.831  -3.839   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.315  -3.568   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.792  -2.120   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.276  -1.849   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.752  -0.400   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.745   0.777   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.222   2.225   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.261   0.506   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.784  -0.942   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.051   1.612   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.894   2.828   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.577   1.822   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   40                                             
CONECT   12   11                                                            
CONECT   13   11    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   40                                                  
CONECT   17   16   18   19   37                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   21   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   17   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   16   11   41                                             
CONECT   41   40                                                            
CONECT   42    2   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,5S,7S,10R,11R,14S,15R)-14-[(2S)-2-Hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₀H₆₀O₄

Average Mass

604.9160 Da

Monoisotopic Mass

604.44916 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(=O)\C=C\C4=CC=C(O)C=C4)C(C)(C)[C@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C40H60O4/c1-26(2)27(3)18-25-40(9,43)31-19-23-38(7)30(31)15-16-33-37(6)22-21-34(36(4,5)32(37)20-24-39(33,38)8)44-35(42)17-12-28-10-13-29(41)14-11-28/h10-14,17,26,30-34,41,43H,3,15-16,18-25H2,1-2,4-9H3/b17-12+/t30-,31+,32-,33-,34+,37+,38-,39-,40+/m1/s1

InChI Key

SCEJDYBXNWSAHA-AVWCOXAJSA-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 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
20-hydroxysteroid
Steroid ester
14-alpha-methylsteroid
Hydroxysteroid
Steroid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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

163185696

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3ar,3br,5as,7s,9ar,9br,11ar)-1-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0235681)

MOL for NP0235681 ((1s,3ar,3br,5as,7s,9ar,9br,11ar)-1-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0235681 ((1s,3ar,3br,5as,7s,9ar,9br,11ar)-1-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0235681 ((1s,3ar,3br,5as,7s,9ar,9br,11ar)-1-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0235681 ((1s,3ar,3br,5as,7s,9ar,9br,11ar)-1-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0235681 ((1s,3ar,3br,5as,7s,9ar,9br,11ar)-1-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0235681 ((1s,3ar,3br,5as,7s,9ar,9br,11ar)-1-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0235681 ((1s,3ar,3br,5as,7s,9ar,9br,11ar)-1-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0235681 ((1s,3ar,3br,5as,7s,9ar,9br,11ar)-1-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0235681 ((1s,3ar,3br,5as,7s,9ar,9br,11ar)-1-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0235681 ((1s,3ar,3br,5as,7s,9ar,9br,11ar)-1-[(2s)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)