NP-MRD: Showing NP-Card for 1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0226934)

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Record Information

Version

2.0

Created at

2022-09-06 06:07:39 UTC

Updated at

2022-09-06 06:07:39 UTC

NP-MRD ID

NP0226934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

3-O-trans-Feruloyleuscaphic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-O-trans-Feruloyleuscaphic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-O-trans-Feruloyleuscaphic acid has been detected, but not quantified in, fruits. 1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Eriobotrya japonica. This could make 3-O-trans-feruloyleuscaphic acid a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061306102D          

 48 53  0  0  0  0            999 V2000
   -4.3974    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4804    4.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  9  2  0  0  0  0
 13 11  1  0  0  0  0
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 47  8  1  0  0  0  0
 47 28  1  0  0  0  0
 48 31  1  0  0  0  0
 48 33  1  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    9.4543   -2.2100    2.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  6
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
 34 35  1  1
 35 37  1  0
 35 36  2  0
 17 42  1  0
 42 43  1  0
 42 44  1  0
  5  4  2  0
  4  3  1  0
 42 11  1  0
 22 15  1  0
 40 25  1  0
 40 20  1  0
 34 26  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 48104  1  0
 46103  1  0
 45102  1  0
  6 53  1  0
  7 54  1  0
 11 55  1  6
 12 56  1  1
 13 57  1  0
 14 58  1  0
 14 59  1  0
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 18 65  1  0
 19 66  1  0
 19 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  6
 23 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  1
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  6
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  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
 37 88  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
 44101  1  0
  4 52  1  0
M  END


  Mrv0541 05061306102D          

 48 53  0  0  0  0            999 V2000
   -4.3974    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    4.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    1.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  1  0  0  0  0
 23  1  1  0  0  0  0
 23 15  1  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 21  2  0  0  0  0
 25 11  2  0  0  0  0
 26 12  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 28 26  2  0  0  0  0
 29 16  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 25  1  0  0  0  0
 33 27  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 35 29  1  0  0  0  0
 35 33  1  0  0  0  0
 36  4  1  0  0  0  0
 36 22  1  0  0  0  0
 36 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37  5  1  0  0  0  0
 37 19  1  0  0  0  0
 37 25  1  0  0  0  0
 38  6  1  0  0  0  0
 38 17  1  0  0  0  0
 38 30  1  0  0  0  0
 38 37  1  0  0  0  0
 39  7  1  0  0  0  0
 39 23  1  0  0  0  0
 39 32  1  0  0  0  0
 40 18  1  0  0  0  0
 40 20  1  0  0  0  0
 40 32  1  0  0  0  0
 40 34  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 31  2  0  0  0  0
 44 34  2  0  0  0  0
 45 34  1  0  0  0  0
 46 39  1  0  0  0  0
 47  8  1  0  0  0  0
 47 28  1  0  0  0  0
 48 31  1  0  0  0  0
 48 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)(O)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+

> <INCHI_KEY>
ZLJNDEAZTHKUBC-GXDHUFHOSA-N

> <FORMULA>
C40H56O8

> <MOLECULAR_WEIGHT>
664.8678

> <EXACT_MASS>
664.397518768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
76.00647134906785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,11-dihydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
6.842302438333334

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.867713557200188

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643414786047412

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0362746208615112

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
184.67640000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,11-dihydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.208   2.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.074   8.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.789   7.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.262   4.056   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.763   8.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.172   8.255   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.451   3.530   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.582   6.724   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.042   1.389   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.732   2.723   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.818   4.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.582   1.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.278   4.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.962   4.056   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.208   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.032   8.057   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.508   8.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.438   6.724   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.588   8.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.128   8.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.042   4.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.802   4.056   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.438   4.056   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.272   2.723   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.588   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.352   2.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.342   4.056   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.582   4.056   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.802   6.724   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.508   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.422   4.056   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.128   5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.112   5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668   8.057   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.342   6.724   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.032   5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.818   6.724   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.278   6.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.898   4.056   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.898   6.724   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.892   2.723   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.112   2.723   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.652   2.723   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.898   9.391   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.208   8.057   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.166   2.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.352   5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.652   5.390   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   47                                                            
CONECT    9   12   24                                                       
CONECT   10   14   24                                                       
CONECT   11   13   25                                                       
CONECT   12    9   26                                                       
CONECT   13   11   30                                                       
CONECT   14   10   31                                                       
CONECT   15   18   23                                                       
CONECT   16   17   29                                                       
CONECT   17   16   38                                                       
CONECT   18   15   40                                                       
CONECT   19   20   37                                                       
CONECT   20   19   40                                                       
CONECT   21   24   28                                                       
CONECT   22   27   36                                                       
CONECT   23    1   15   39                                                  
CONECT   24    9   10   21                                                  
CONECT   25   11   32   37                                                  
CONECT   26   12   28   41                                                  
CONECT   27   22   33   42                                                  
CONECT   28   21   26   47                                                  
CONECT   29   16   35   36                                                  
CONECT   30   13   36   38                                                  
CONECT   31   14   43   48                                                  
CONECT   32   25   39   40                                                  
CONECT   33   27   35   48                                                  
CONECT   34   40   44   45                                                  
CONECT   35    2    3   29   33                                             
CONECT   36    4   22   29   30                                             
CONECT   37    5   19   25   38                                             
CONECT   38    6   17   30   37                                             
CONECT   39    7   23   32   46                                             
CONECT   40   18   20   32   34                                             
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   31                                                            
CONECT   44   34                                                            
CONECT   45   34                                                            
CONECT   46   39                                                            
CONECT   47    8   28                                                       
CONECT   48   31   33                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
3-O-trans-Feruloyleuscaphate	Generator
1,11-Dihydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₀H₅₆O₈

Average Mass

664.8678 Da

Monoisotopic Mass

664.39752 Da

IUPAC Name

1,11-dihydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

1,11-dihydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)(O)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=C1

InChI Identifier

InChI=1S/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+

InChI Key

ZLJNDEAZTHKUBC-GXDHUFHOSA-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
Eriobotrya japonica	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 or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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
logP	6.27	ALOGPS
logP	6.84	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	184.68 m³·mol⁻¹	ChemAxon
Polarizability	76.01 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0031837

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008518

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

131751195

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0226934)

MOL for NP0226934 (1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0226934 (1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0226934 (1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0226934 (1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0226934 (1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0226934 (1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0226934 (1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0226934 (1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0226934 (1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0226934 (1,11-dihydroxy-10-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)