NP-MRD: Showing NP-Card for (3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0276240)

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Record Information

Version

2.0

Created at

2022-09-09 00:15:06 UTC

Updated at

2022-09-09 00:15:06 UTC

NP-MRD ID

NP0276240

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate

Description

(3S,4R,5R,6S)-4,5-dihydroxy-6-{[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-en-8-yl]oxy}oxan-3-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. (3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Lycopodiella inundata. Based on a literature review very few articles have been published on (3S,4R,5R,6S)-4,5-dihydroxy-6-{[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092202152D          

 52 58  0  0  1  0            999 V2000
   -1.2701   -2.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -1.8479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4180   -1.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.1659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8392   -2.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -3.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8371   -3.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6254   -3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466   -4.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514   -5.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4678   -6.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0726   -6.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8609   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4159   -2.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2497   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4055   -3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7987   -3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7706   -2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5946   -2.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -1.8479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7425   -1.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5610   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -2.3342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7727   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3142   -3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -2.8954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 33 45  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  6  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
 30 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  1  0  0  0
  2 52  1  0  0  0  0
 28 52  1  0  0  0  0
M  END

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
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    8.0613   -0.1821   -0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1275    1.3134    1.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2558    0.7787    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4508    0.2062   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1333   -0.5379   -1.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2489    0.3228   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2042    1.0195    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308   -1.7217   -0.0476 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4834   -2.5179   -1.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1088    2.2272   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 74  1  0
M  END


  Mrv1652309092202152D          

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  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  4 26  1  0  0  0  0
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  2 52  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0276240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CC[C@H]3C(C)(C)[C@H](CC[C@]3(C)[C@H]1CC[C@H]1C(C2)=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C)O[C@@H]1OC[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H64O8/c1-40(2)31-15-11-27-24-42(5)21-18-32-41(3,4)35(20-23-44(32,7)33(42)16-14-29(27)43(31,6)22-19-34(40)46)52-39-38(49)37(48)30(25-50-39)51-36(47)17-10-26-8-12-28(45)13-9-26/h8-13,17,29-35,37-39,45-46,48-49H,14-16,18-25H2,1-7H3/b17-10+/t29-,30-,31-,32-,33-,34+,35-,37-,38+,39-,42-,43+,44-/m0/s1

> <INCHI_KEY>
YZQIFKLWKKIFBP-MOBCCOSKSA-N

> <FORMULA>
C44H64O8

> <MOLECULAR_WEIGHT>
720.988

> <EXACT_MASS>
720.460119021

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
84.50818880493753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R,6S)-4,5-dihydroxy-6-{[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
7.906676004999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.275559610592307

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398008991711798

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806557732484186

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
201.54810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5R,6S)-4,5-dihydroxy-6-{[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -2.371  -5.028   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.833  -4.951   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.024  -6.479   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.175  -3.449   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.647  -2.995   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.776  -4.043   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.433  -5.544   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.562  -6.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.034  -6.138   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.163  -7.185   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.634  -6.731   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.977  -5.230   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.763  -7.779   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.420  -9.280   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.549 -10.328   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.207 -11.829   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.336 -12.877   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.807 -12.423   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -13.936 -13.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -13.150 -10.921   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.021  -9.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.376  -4.637   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.848  -4.183   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.247  -3.589   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.590  -2.088   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.047  -2.402   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.425  -2.856   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.768  -4.357   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.897  -3.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.239  -4.811   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.200  -3.607   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.740  -3.607   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.700  -4.811   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.357  -6.313   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.486  -7.360   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.957  -6.906   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.300  -5.405   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.772  -4.951   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.963  -6.479   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.310  -5.028   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.114  -3.449   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.586  -2.995   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.986  -2.402   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.514  -2.856   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.171  -4.357   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.042  -3.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.970  -6.981   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.582  -6.313   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.812  -7.835   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.453  -7.360   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.982  -6.906   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.639  -5.405   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   52                                             
CONECT    3    2                                                            
CONECT    4    2    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22    9   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    6   25                                                  
CONECT   25   24                                                            
CONECT   26    4   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   52                                             
CONECT   29   28                                                            
CONECT   30   28   31   48                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   45                                                  
CONECT   34   33   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   33   37   46                                             
CONECT   46   45                                                            
CONECT   47   34   48                                                       
CONECT   48   47   30   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    2   28                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
(3S,4R,5R,6S)-4,5-Dihydroxy-6-{[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0,.0,.0,]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₄H₆₄O₈

Average Mass

720.9880 Da

Monoisotopic Mass

720.46012 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12CC[C@H]3C(C)(C)[C@H](CC[C@]3(C)[C@H]1CC[C@H]1C(C2)=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C)O[C@@H]1OC[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C44H64O8/c1-40(2)31-15-11-27-24-42(5)21-18-32-41(3,4)35(20-23-44(32,7)33(42)16-14-29(27)43(31,6)22-19-34(40)46)52-39-38(49)37(48)30(25-50-39)51-36(47)17-10-26-8-12-28(45)13-9-26/h8-13,17,29-35,37-39,45-46,48-49H,14-16,18-25H2,1-7H3/b17-10+/t29-,30-,31-,32-,33-,34+,35-,37-,38+,39-,42-,43+,44-/m0/s1

InChI Key

YZQIFKLWKKIFBP-MOBCCOSKSA-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
Lycopodiella inundata	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
Coumaric acid ester
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Oxane
Fatty acyl
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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

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

163186072

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0276240)

MOL for NP0276240 ((3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0276240 ((3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0276240 ((3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0276240 ((3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0276240 ((3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0276240 ((3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0276240 ((3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0276240 ((3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0276240 ((3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0276240 ((3s,4r,5r,6s)-4,5-dihydroxy-6-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)